Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_dmso.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-2790.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= 2792. 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 14-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=dmso) ---------------------------------------------------------------------- 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=21,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 = 0.01067 SCF Done: E(RM062X) = -1794.88232642 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96713 -25.28502 -25.27462 -19.64747 -14.86400 Alpha occ. eigenvalues -- -14.80411 -14.77418 -14.77238 -14.76449 -10.65400 Alpha occ. eigenvalues -- -10.64991 -10.63659 -10.62750 -10.62711 -10.60798 Alpha occ. eigenvalues -- -10.60657 -10.60160 -10.60002 -10.59944 -10.59083 Alpha occ. eigenvalues -- -10.58455 -10.57928 -10.57848 -10.57765 -10.57339 Alpha occ. eigenvalues -- -10.57149 -10.57046 -10.56954 -10.56636 -10.56369 Alpha occ. eigenvalues -- -10.54039 -8.31328 -6.23297 -6.23076 -6.22893 Alpha occ. eigenvalues -- -1.38089 -1.37615 -1.21524 -1.16412 -1.08914 Alpha occ. eigenvalues -- -1.02590 -1.02544 -0.98720 -0.98539 -0.95981 Alpha occ. eigenvalues -- -0.92902 -0.90422 -0.89853 -0.87111 -0.86454 Alpha occ. eigenvalues -- -0.86360 -0.84248 -0.82210 -0.76509 -0.74364 Alpha occ. eigenvalues -- -0.72949 -0.72613 -0.72394 -0.71333 -0.69213 Alpha occ. eigenvalues -- -0.68541 -0.66943 -0.65424 -0.63869 -0.62910 Alpha occ. eigenvalues -- -0.62297 -0.61627 -0.60566 -0.59506 -0.57972 Alpha occ. eigenvalues -- -0.57531 -0.57159 -0.56652 -0.55537 -0.54633 Alpha occ. eigenvalues -- -0.54004 -0.53662 -0.52745 -0.52217 -0.51267 Alpha occ. eigenvalues -- -0.50981 -0.50703 -0.50327 -0.50084 -0.49289 Alpha occ. eigenvalues -- -0.48371 -0.47547 -0.47152 -0.46807 -0.46018 Alpha occ. eigenvalues -- -0.44872 -0.44839 -0.43882 -0.43380 -0.43088 Alpha occ. eigenvalues -- -0.42893 -0.42744 -0.42182 -0.41993 -0.41218 Alpha occ. eigenvalues -- -0.40240 -0.39672 -0.37333 -0.36610 -0.35766 Alpha occ. eigenvalues -- -0.35360 -0.34186 -0.34066 -0.33230 -0.32564 Alpha occ. eigenvalues -- -0.31852 -0.30420 -0.27907 Alpha virt. eigenvalues -- -0.03313 0.00485 0.01612 0.01949 0.02878 Alpha virt. eigenvalues -- 0.03956 0.04973 0.07771 0.07992 0.08823 Alpha virt. eigenvalues -- 0.12296 0.12802 0.13592 0.14477 0.15083 Alpha virt. eigenvalues -- 0.15909 0.16301 0.17136 0.17759 0.18484 Alpha virt. eigenvalues -- 0.18788 0.19165 0.19289 0.19798 0.20513 Alpha virt. eigenvalues -- 0.21151 0.21224 0.21477 0.22436 0.22930 Alpha virt. eigenvalues -- 0.23047 0.23558 0.24491 0.24708 0.25166 Alpha virt. eigenvalues -- 0.25631 0.26105 0.26426 0.27379 0.28922 Alpha virt. eigenvalues -- 0.29397 0.29562 0.29972 0.31065 0.31478 Alpha virt. eigenvalues -- 0.32898 0.33550 0.33954 0.34610 0.36274 Alpha virt. eigenvalues -- 0.36821 0.37192 0.38406 0.39458 0.40971 Alpha virt. eigenvalues -- 0.41755 0.42106 0.42962 0.44264 0.44708 Alpha virt. eigenvalues -- 0.47685 0.47897 0.48663 0.49751 0.52555 Alpha virt. eigenvalues -- 0.52909 0.54132 0.54175 0.55010 0.55879 Alpha virt. eigenvalues -- 0.56089 0.56309 0.56860 0.57266 0.58006 Alpha virt. eigenvalues -- 0.58397 0.59061 0.59242 0.59419 0.60392 Alpha virt. eigenvalues -- 0.60575 0.61501 0.61973 0.62516 0.62609 Alpha virt. eigenvalues -- 0.62944 0.63195 0.63701 0.63916 0.64456 Alpha virt. eigenvalues -- 0.65555 0.65688 0.66380 0.66589 0.67561 Alpha virt. eigenvalues -- 0.67916 0.69376 0.69785 0.69820 0.70296 Alpha virt. eigenvalues -- 0.70598 0.70937 0.71249 0.71595 0.72573 Alpha virt. eigenvalues -- 0.73252 0.74699 0.75300 0.76322 0.77124 Alpha virt. eigenvalues -- 0.77310 0.78143 0.78936 0.79767 0.80598 Alpha virt. eigenvalues -- 0.81092 0.82013 0.82748 0.83083 0.83379 Alpha virt. eigenvalues -- 0.83567 0.84103 0.84382 0.85130 0.85585 Alpha virt. eigenvalues -- 0.86439 0.87055 0.87541 0.87985 0.88305 Alpha virt. eigenvalues -- 0.88795 0.89091 0.89209 0.90252 0.90822 Alpha virt. eigenvalues -- 0.91350 0.91445 0.92363 0.92604 0.92868 Alpha virt. eigenvalues -- 0.93576 0.93927 0.94981 0.95180 0.95540 Alpha virt. eigenvalues -- 0.96658 0.97887 0.98058 0.99343 0.99900 Alpha virt. eigenvalues -- 1.00124 1.00952 1.02125 1.02707 1.03470 Alpha virt. eigenvalues -- 1.03933 1.04356 1.05045 1.06021 1.06764 Alpha virt. eigenvalues -- 1.08063 1.08705 1.09242 1.11095 1.12742 Alpha virt. eigenvalues -- 1.14306 1.15376 1.16457 1.17285 1.18509 Alpha virt. eigenvalues -- 1.19121 1.19853 1.20801 1.21170 1.21841 Alpha virt. eigenvalues -- 1.23062 1.24128 1.25527 1.27105 1.27382 Alpha virt. eigenvalues -- 1.27948 1.28755 1.29084 1.30108 1.31499 Alpha virt. eigenvalues -- 1.31988 1.32785 1.34426 1.35522 1.36631 Alpha virt. eigenvalues -- 1.36998 1.37839 1.39109 1.39800 1.41159 Alpha virt. eigenvalues -- 1.41698 1.42075 1.42316 1.43105 1.43409 Alpha virt. eigenvalues -- 1.43709 1.43794 1.44360 1.45058 1.45850 Alpha virt. eigenvalues -- 1.47943 1.48327 1.48798 1.49277 1.49393 Alpha virt. eigenvalues -- 1.50281 1.51678 1.52637 1.54070 1.54545 Alpha virt. eigenvalues -- 1.55764 1.56456 1.57249 1.57845 1.58520 Alpha virt. eigenvalues -- 1.60995 1.63440 1.65845 1.65961 1.67202 Alpha virt. eigenvalues -- 1.68227 1.70394 1.71444 1.72377 1.74210 Alpha virt. eigenvalues -- 1.76293 1.77010 1.78789 1.79098 1.79781 Alpha virt. eigenvalues -- 1.80841 1.80927 1.81889 1.82564 1.83835 Alpha virt. eigenvalues -- 1.84402 1.84896 1.85585 1.85917 1.86253 Alpha virt. eigenvalues -- 1.87453 1.87628 1.89117 1.89867 1.90510 Alpha virt. eigenvalues -- 1.91112 1.91622 1.92988 1.94600 1.95954 Alpha virt. eigenvalues -- 1.96192 1.97008 1.97079 1.97460 1.97677 Alpha virt. eigenvalues -- 1.98092 1.98448 1.99940 2.00320 2.00969 Alpha virt. eigenvalues -- 2.01251 2.01454 2.02821 2.03257 2.04258 Alpha virt. eigenvalues -- 2.05057 2.05514 2.05715 2.08005 2.09064 Alpha virt. eigenvalues -- 2.09474 2.09873 2.10447 2.10879 2.11726 Alpha virt. eigenvalues -- 2.13069 2.13642 2.14231 2.14502 2.15718 Alpha virt. eigenvalues -- 2.16502 2.16823 2.18958 2.19620 2.20181 Alpha virt. eigenvalues -- 2.22010 2.22419 2.24726 2.25220 2.26262 Alpha virt. eigenvalues -- 2.27215 2.28076 2.28327 2.29068 2.29594 Alpha virt. eigenvalues -- 2.30568 2.30728 2.31294 2.32205 2.32321 Alpha virt. eigenvalues -- 2.33265 2.34524 2.34632 2.36265 2.36537 Alpha virt. eigenvalues -- 2.38323 2.38681 2.38814 2.40431 2.40941 Alpha virt. eigenvalues -- 2.42034 2.42397 2.42947 2.43777 2.44381 Alpha virt. eigenvalues -- 2.44959 2.46695 2.47616 2.48229 2.49193 Alpha virt. eigenvalues -- 2.50258 2.51140 2.51847 2.52122 2.53311 Alpha virt. eigenvalues -- 2.53724 2.55194 2.55915 2.56015 2.57620 Alpha virt. eigenvalues -- 2.58851 2.59508 2.60056 2.60436 2.60662 Alpha virt. eigenvalues -- 2.61067 2.61516 2.62336 2.63670 2.64380 Alpha virt. eigenvalues -- 2.64855 2.66481 2.66834 2.67710 2.68098 Alpha virt. eigenvalues -- 2.68652 2.70376 2.70965 2.71051 2.71594 Alpha virt. eigenvalues -- 2.73992 2.74849 2.76468 2.77132 2.78243 Alpha virt. eigenvalues -- 2.78493 2.79762 2.81129 2.81844 2.84282 Alpha virt. eigenvalues -- 2.84825 2.85732 2.86028 2.87914 2.89730 Alpha virt. eigenvalues -- 2.90557 2.92283 2.92645 2.94326 2.96420 Alpha virt. eigenvalues -- 2.98539 2.99139 3.02793 3.05685 3.05902 Alpha virt. eigenvalues -- 3.06406 3.08487 3.10849 3.11743 3.13419 Alpha virt. eigenvalues -- 3.16292 3.18217 3.19782 3.20226 3.20309 Alpha virt. eigenvalues -- 3.22393 3.24158 3.26240 3.29677 3.30681 Alpha virt. eigenvalues -- 3.35320 3.35842 3.37535 3.39332 3.45312 Alpha virt. eigenvalues -- 3.45638 3.46393 3.47245 3.49884 3.51133 Alpha virt. eigenvalues -- 3.51839 3.55701 3.57614 3.77681 3.81972 Alpha virt. eigenvalues -- 3.82843 4.01141 4.04249 4.06762 4.09988 Alpha virt. eigenvalues -- 4.10287 4.11801 4.15222 4.16743 4.17209 Alpha virt. eigenvalues -- 4.18709 4.20067 4.25043 4.29547 4.33680 Alpha virt. eigenvalues -- 4.37858 4.38390 4.43150 4.43708 4.45198 Alpha virt. eigenvalues -- 4.45906 4.50297 4.53690 4.61958 4.64877 Alpha virt. eigenvalues -- 4.65439 4.77666 4.87983 4.91635 5.33610 Alpha virt. eigenvalues -- 5.76007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.320246 -0.000084 -0.000000 0.000072 0.000108 -0.089577 2 F -0.000084 9.118140 -0.000001 0.000016 -0.001607 -0.000001 3 F -0.000000 -0.000001 9.094843 0.000000 -0.000000 -0.000000 4 O 0.000072 0.000016 0.000000 8.252721 -0.004319 0.002847 5 N 0.000108 -0.001607 -0.000000 -0.004319 6.796897 0.000012 6 N -0.089577 -0.000001 -0.000000 0.002847 0.000012 6.899776 7 N -0.000002 -0.000007 -0.000000 -0.013019 0.260602 0.000002 8 N 0.000000 0.000027 -0.000000 -0.000009 -0.083971 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003853 0.001168 0.000000 0.226011 -0.044200 -0.003435 11 C -0.061521 -0.005253 -0.000000 -0.066663 0.003845 -0.065420 12 C 0.003610 -0.001109 -0.000000 -0.049194 0.232238 -0.003481 13 C -0.000245 -0.061122 0.000033 -0.061426 -0.015583 0.000019 14 C 0.003370 0.000086 -0.000000 -0.003729 -0.000094 -0.006497 15 C 0.318284 -0.000028 0.000000 -0.002837 0.000467 0.457040 16 C -0.000060 0.269284 0.003203 0.003063 0.000568 -0.000001 17 C 0.000004 0.002864 0.003130 -0.007421 0.000279 0.000003 18 C -0.083331 -0.000000 -0.000000 0.000316 -0.000005 0.437164 19 C -0.000001 -0.039680 -0.039409 -0.000048 0.000039 0.000000 20 C -0.000000 -0.000013 -0.042468 0.000898 0.000017 0.000000 21 C -0.000003 0.000798 0.000000 -0.000177 0.385311 -0.000000 22 C 0.323092 0.000000 0.000000 -0.000013 -0.000001 -0.118280 23 C -0.000000 0.002402 0.286276 -0.000016 0.000019 0.000000 24 C 0.003877 0.000000 -0.000000 0.000022 -0.000000 -0.070880 25 C 0.000000 -0.000002 0.000000 0.000165 -0.119588 -0.000000 26 C 0.000228 0.000000 0.000000 0.000000 0.000000 0.004817 27 C 0.000104 -0.000000 0.000000 -0.000100 0.000000 -0.009148 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000118 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000754 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 -0.001088 0.010217 0.000000 0.003145 0.000009 0.003780 33 H -0.002186 0.000200 0.000000 -0.000479 -0.037148 0.001635 34 H 0.001989 0.008634 0.000000 0.003522 -0.032482 0.000210 35 H 0.000221 -0.000001 -0.000000 0.006817 -0.000002 0.007630 36 H -0.000158 0.000005 0.000000 -0.000443 -0.000001 0.000284 37 H 0.000805 0.000000 0.000000 0.000224 0.000001 -0.000323 38 H 0.000006 0.000002 0.000000 0.293288 -0.006322 -0.000005 39 H -0.000000 -0.000019 -0.000021 0.016738 0.000033 -0.000000 40 H 0.000000 -0.000779 -0.001734 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001114 0.000003 -0.000001 0.000000 42 H -0.000000 0.001742 -0.000000 -0.000000 -0.042265 -0.000000 43 H -0.028644 0.000000 -0.000000 -0.000000 0.000000 0.003872 44 H 0.000000 -0.000000 0.000000 0.000003 0.004932 0.000000 45 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000014 46 H 0.000103 -0.000000 -0.000000 0.000430 -0.000000 0.014714 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 -0.003853 -0.061521 0.003610 2 F -0.000007 0.000027 0.000000 0.001168 -0.005253 -0.001109 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013019 -0.000009 -0.000000 0.226011 -0.066663 -0.049194 5 N 0.260602 -0.083971 0.000000 -0.044200 0.003845 0.232238 6 N 0.000002 0.000000 -0.000000 -0.003435 -0.065420 -0.003481 7 N 6.846126 -0.068737 -0.000000 -0.000380 0.000074 -0.058667 8 N -0.068737 6.767034 0.000000 -0.000120 0.000000 0.005374 9 N -0.000000 0.000000 6.718306 -0.000000 0.000000 0.000000 10 C -0.000380 -0.000120 -0.000000 4.936485 0.355621 0.340886 11 C 0.000074 0.000000 0.000000 0.355621 5.122657 -0.054560 12 C -0.058667 0.005374 0.000000 0.340886 -0.054560 5.028703 13 C -0.000992 -0.000787 -0.000000 0.284998 -0.070748 -0.071494 14 C -0.000001 -0.000000 -0.000000 -0.045685 0.357963 0.005438 15 C -0.000019 0.000000 0.000000 -0.044524 0.319941 -0.008481 16 C 0.000079 -0.000328 0.000000 -0.047808 0.001030 -0.005312 17 C 0.000777 -0.000120 -0.000000 -0.042220 -0.004180 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-0.000000 -0.000000 0.000000 0.000172 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 0.000002 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 -0.000091 -0.000000 -0.000000 0.000000 0.000000 43 H 0.462381 -0.000000 0.001507 -0.000008 -0.000000 0.000000 44 H -0.000000 0.495042 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001507 -0.000000 0.533432 -0.000125 -0.003931 0.000015 46 H -0.000008 -0.000000 -0.000125 0.522441 0.000014 -0.003985 47 H -0.000000 0.000000 -0.003931 0.000014 0.515095 -0.000127 48 H 0.000000 0.000000 0.000015 -0.003985 -0.000127 0.517420 Mulliken charges: 1 1 S 0.294621 2 F -0.305878 3 F -0.302738 4 O -0.600407 5 N -0.297788 6 N -0.467391 7 N -0.328984 8 N -0.520290 9 N -0.520170 10 C 0.233482 11 C -0.126392 12 C -0.089315 13 C 0.001302 14 C -0.347639 15 C 0.039460 16 C 0.315761 17 C -0.149645 18 C 0.237622 19 C -0.222337 20 C -0.179500 21 C 0.272567 22 C -0.380480 23 C 0.349334 24 C 0.062901 25 C 0.212278 26 C -0.154223 27 C -0.146445 28 C -0.113778 29 C -0.108768 30 C 0.040748 31 C 0.260977 32 H 0.147564 33 H 0.185892 34 H 0.174576 35 H 0.151527 36 H 0.132391 37 H 0.137932 38 H 0.360423 39 H 0.162291 40 H 0.179957 41 H 0.165317 42 H 0.200321 43 H 0.202749 44 H 0.174856 45 H 0.157236 46 H 0.164492 47 H 0.172563 48 H 0.171024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294621 2 F -0.305878 3 F -0.302738 4 O -0.239984 5 N -0.297788 6 N -0.467391 7 N -0.328984 8 N -0.520290 9 N -0.520170 10 C 0.233482 11 C 0.021172 12 C 0.271154 13 C 0.001302 14 C 0.074211 15 C 0.039460 16 C 0.315761 17 C 0.012647 18 C 0.237622 19 C -0.042380 20 C -0.014183 21 C 0.472889 22 C -0.177730 23 C 0.349334 24 C 0.062901 25 C 0.387134 26 C 0.003013 27 C 0.018048 28 C 0.058785 29 C 0.062257 30 C 0.040748 31 C 0.260977 Electronic spatial extent (au): = 17288.9439 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7438 Y= -3.2214 Z= 5.2522 Tot= 7.7760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.7921 YY= -190.7035 ZZ= -166.0404 XY= -2.7286 XZ= 26.9794 YZ= -6.5991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9468 YY= 12.1418 ZZ= 36.8050 XY= -2.7286 XZ= 26.9794 YZ= -6.5991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -580.5670 YYY= 15.7249 ZZZ= -37.9809 XYY= 12.2061 XXY= -137.6545 XXZ= 224.7942 XZZ= -28.9394 YZZ= 12.8353 YYZ= -36.9035 XYZ= 22.6694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25604.5619 YYYY= -2712.4744 ZZZZ= -1975.0265 XXXY= -438.9639 XXXZ= 1723.7271 YYYX= 450.5363 YYYZ= 31.6784 ZZZX= 87.2869 ZZZY= 121.3794 XXYY= -3844.0919 XXZZ= -3425.8318 YYZZ= -791.2150 XXYZ= 41.2714 YYXZ= 71.1087 ZZXY= 8.1111 N-N= 3.111018892251D+03 E-N=-1.042216154041D+04 KE= 1.782478601823D+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 0.001069785 0.000500802 -0.001417040 2 9 -0.000326474 0.000063801 -0.001683442 3 9 -0.002453607 -0.000261624 -0.000672959 4 8 0.001245347 0.001302880 -0.001609504 5 7 -0.002207697 0.000980533 0.000799282 6 7 0.001109298 0.000409240 -0.001933779 7 7 -0.001055012 0.001269763 0.000451230 8 7 -0.000495096 0.001302918 -0.001219541 9 7 0.001286338 0.000393292 -0.000632422 10 6 -0.001216770 -0.000816687 0.001897966 11 6 -0.000490136 -0.000057163 0.000539060 12 6 0.000472861 -0.001393241 0.000854696 13 6 0.000283223 0.000156478 -0.000506382 14 6 -0.000225565 -0.000012717 0.000437097 15 6 -0.001898627 -0.000724410 0.002609827 16 6 0.000387893 -0.000364228 0.002040610 17 6 0.000641963 0.000027003 0.000191518 18 6 0.000205206 -0.000033428 0.000571975 19 6 -0.000857199 -0.000012822 -0.000000884 20 6 -0.001058168 0.000087901 -0.000873374 21 6 0.002213930 -0.004415723 0.002678923 22 6 -0.000125954 -0.000185683 0.000085587 23 6 0.003613529 0.000307715 0.001097437 24 6 -0.000672451 -0.000006089 0.000182222 25 6 0.001091759 0.001564668 -0.002971401 26 6 0.000444660 -0.000531174 0.001289186 27 6 0.000360071 0.000076871 -0.000214110 28 6 0.001373360 -0.000071598 0.000708389 29 6 -0.000128046 0.000680677 -0.002202193 30 6 -0.000538958 -0.000162182 0.000290470 31 6 -0.002066946 -0.000564043 0.000813213 32 1 0.000426265 -0.000037059 -0.000460906 33 1 -0.000336818 0.000347900 0.000406996 34 1 0.000227039 0.000311823 -0.000188160 35 1 -0.000181895 -0.000464399 -0.000397889 36 1 0.000149665 -0.000064113 -0.000082741 37 1 -0.000152990 0.000075908 0.000023490 38 1 -0.000537614 -0.000191778 -0.000548213 39 1 -0.000586929 0.000146961 -0.000387054 40 1 0.000074475 -0.000073845 0.000303008 41 1 0.000329547 0.000051413 -0.000270956 42 1 0.000277275 -0.000050646 0.000161086 43 1 -0.000016674 -0.000169204 0.000437623 44 1 0.000077552 0.000150095 -0.000331098 45 1 0.000268357 0.000287609 -0.000263104 46 1 0.000839307 0.000400707 -0.000449016 47 1 -0.000374574 -0.000206131 0.000499760 48 1 -0.000464505 -0.000026972 -0.000054485 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415723 RMS 0.001011923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003862419 RMS 0.000640453 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=-5.40104861D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06455239 RMS(Int)= 0.00088409 Iteration 2 RMS(Cart)= 0.00172137 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30329 -0.00107 0.00000 -0.00342 -0.00342 3.29987 R2 3.24584 -0.00093 0.00000 -0.00320 -0.00320 3.24264 R3 2.55841 -0.00170 0.00000 -0.00314 -0.00314 2.55527 R4 2.52650 0.00255 0.00000 0.00441 0.00441 2.53091 R5 2.65348 0.00244 0.00000 0.00543 0.00543 2.65892 R6 1.83928 -0.00002 0.00000 -0.00003 -0.00003 1.83925 R7 2.54789 0.00174 0.00000 0.00278 0.00278 2.55067 R8 2.73803 0.00079 0.00000 0.00206 0.00206 2.74009 R9 2.53983 -0.00221 0.00000 -0.00406 -0.00406 2.53576 R10 2.44409 0.00268 0.00000 0.00410 0.00410 2.44819 R11 2.60690 0.00145 0.00000 0.00315 0.00315 2.61005 R12 2.49906 -0.00082 0.00000 -0.00139 -0.00139 2.49767 R13 2.49270 0.00386 0.00000 0.00644 0.00644 2.49915 R14 2.55913 0.00149 0.00000 0.00305 0.00305 2.56219 R15 2.18721 0.00149 0.00000 0.00115 0.00115 2.18835 R16 2.94120 0.00062 0.00000 0.00228 0.00228 2.94348 R17 2.92426 0.00054 0.00000 0.00192 0.00192 2.92618 R18 2.89462 0.00011 0.00000 0.00038 0.00038 2.89500 R19 2.89248 0.00027 0.00000 0.00091 0.00091 2.89340 R20 2.84689 0.00075 0.00000 0.00236 0.00236 2.84925 R21 2.07105 -0.00056 0.00000 -0.00164 -0.00164 2.06941 R22 2.06569 -0.00021 0.00000 -0.00060 -0.00060 2.06509 R23 2.06027 -0.00035 0.00000 -0.00101 -0.00101 2.05926 R24 2.63178 0.00039 0.00000 0.00083 0.00083 2.63262 R25 2.63662 0.00064 0.00000 0.00141 0.00141 2.63803 R26 2.06042 -0.00003 0.00000 -0.00008 -0.00008 2.06033 R27 2.06456 -0.00009 0.00000 -0.00027 -0.00027 2.06429 R28 2.06381 -0.00011 0.00000 -0.00033 -0.00033 2.06348 R29 2.61442 0.00016 0.00000 0.00032 0.00032 2.61473 R30 2.62935 0.00027 0.00000 0.00058 0.00058 2.62993 R31 2.04808 -0.00009 0.00000 -0.00025 -0.00025 2.04783 R32 2.58513 0.00007 0.00000 0.00001 0.00001 2.58513 R33 2.78691 0.00036 0.00000 0.00103 0.00103 2.78794 R34 2.62094 0.00012 0.00000 0.00024 0.00024 2.62118 R35 2.04561 0.00019 0.00000 0.00052 0.00052 2.04613 R36 2.61853 0.00018 0.00000 0.00037 0.00037 2.61890 R37 2.04685 0.00015 0.00000 0.00043 0.00043 2.04728 R38 2.04324 0.00006 0.00000 0.00016 0.00016 2.04341 R39 2.04011 0.00033 0.00000 0.00090 0.00090 2.04102 R40 2.64547 0.00114 0.00000 0.00251 0.00251 2.64798 R41 2.64551 0.00148 0.00000 0.00322 0.00322 2.64873 R42 2.04121 0.00033 0.00000 0.00092 0.00092 2.04213 R43 2.61856 -0.00015 0.00000 -0.00029 -0.00029 2.61826 R44 2.05061 -0.00035 0.00000 -0.00099 -0.00099 2.04963 R45 2.62062 -0.00040 0.00000 -0.00085 -0.00085 2.61977 R46 2.04858 -0.00046 0.00000 -0.00129 -0.00129 2.04728 R47 2.64437 0.00107 0.00000 0.00236 0.00236 2.64673 R48 2.04897 -0.00004 0.00000 -0.00012 -0.00012 2.04885 R49 2.64291 0.00068 0.00000 0.00148 0.00148 2.64439 R50 2.04915 0.00002 0.00000 0.00007 0.00007 2.04922 R51 2.71888 -0.00080 0.00000 -0.00201 -0.00201 2.71687 A1 1.55772 0.00107 0.00000 0.00313 0.00313 1.56084 A2 1.87792 0.00020 0.00000 0.00125 0.00125 1.87917 A3 2.09579 0.00018 0.00000 0.00132 0.00131 2.09710 A4 1.91088 0.00060 0.00000 0.00192 0.00191 1.91279 A5 2.26779 -0.00077 0.00000 -0.00248 -0.00249 2.26530 A6 1.95325 -0.00073 0.00000 -0.00151 -0.00150 1.95175 A7 1.79079 0.00161 0.00000 0.00543 0.00543 1.79621 A8 1.78947 0.00128 0.00000 0.00724 0.00723 1.79671 A9 1.87080 0.00056 0.00000 0.00572 0.00572 1.87652 A10 1.90134 0.00017 0.00000 0.00244 0.00244 1.90378 A11 1.93087 -0.00052 0.00000 -0.00439 -0.00438 1.92649 A12 1.92184 -0.00045 0.00000 -0.00182 -0.00183 1.92001 A13 1.90810 -0.00003 0.00000 -0.00147 -0.00147 1.90663 A14 1.93002 0.00027 0.00000 -0.00033 -0.00033 1.92969 A15 1.93651 0.00025 0.00000 0.00406 0.00403 1.94054 A16 1.94559 0.00015 0.00000 0.00500 0.00497 1.95056 A17 1.85823 -0.00007 0.00000 -0.00252 -0.00250 1.85573 A18 1.91795 0.00012 0.00000 0.00383 0.00379 1.92174 A19 1.91905 -0.00040 0.00000 -0.00802 -0.00802 1.91103 A20 1.88491 -0.00008 0.00000 -0.00301 -0.00300 1.88191 A21 1.92958 -0.00017 0.00000 -0.00057 -0.00057 1.92901 A22 1.90141 -0.00033 0.00000 -0.00342 -0.00342 1.89800 A23 1.87968 0.00005 0.00000 -0.00046 -0.00046 1.87922 A24 1.88807 0.00055 0.00000 0.00496 0.00496 1.89303 A25 1.95202 0.00009 0.00000 0.00121 0.00120 1.95322 A26 1.91265 -0.00021 0.00000 -0.00194 -0.00195 1.91071 A27 2.13616 -0.00056 0.00000 -0.00229 -0.00229 2.13387 A28 2.11230 0.00048 0.00000 0.00184 0.00184 2.11414 A29 2.03472 0.00008 0.00000 0.00046 0.00046 2.03517 A30 1.90913 0.00094 0.00000 0.00667 0.00667 1.91580 A31 1.92950 0.00006 0.00000 -0.00013 -0.00014 1.92936 A32 1.92059 -0.00025 0.00000 -0.00185 -0.00185 1.91873 A33 1.90605 -0.00045 0.00000 -0.00219 -0.00219 1.90386 A34 1.90046 -0.00025 0.00000 -0.00059 -0.00059 1.89987 A35 1.89779 -0.00007 0.00000 -0.00199 -0.00199 1.89580 A36 1.98893 -0.00048 0.00000 -0.00127 -0.00128 1.98765 A37 2.11624 -0.00028 0.00000 -0.00143 -0.00145 2.11479 A38 2.17800 0.00077 0.00000 0.00276 0.00274 2.18074 A39 2.07505 -0.00018 0.00000 -0.00074 -0.00074 2.07432 A40 2.04774 0.00018 0.00000 0.00071 0.00071 2.04845 A41 2.16037 -0.00000 0.00000 0.00004 0.00004 2.16041 A42 2.12715 -0.00000 0.00000 0.00016 0.00016 2.12732 A43 2.05639 0.00071 0.00000 0.00433 0.00433 2.06072 A44 2.09960 -0.00070 0.00000 -0.00445 -0.00446 2.09514 A45 2.00221 0.00013 0.00000 0.00063 0.00062 2.00283 A46 2.07172 0.00128 0.00000 0.00509 0.00508 2.07680 A47 2.20921 -0.00141 0.00000 -0.00566 -0.00566 2.20355 A48 2.04411 -0.00035 0.00000 -0.00161 -0.00161 2.04250 A49 2.11577 -0.00009 0.00000 -0.00084 -0.00084 2.11492 A50 2.12331 0.00044 0.00000 0.00245 0.00245 2.12576 A51 2.06947 -0.00046 0.00000 -0.00201 -0.00200 2.06746 A52 2.12704 -0.00017 0.00000 -0.00153 -0.00153 2.12551 A53 2.08667 0.00064 0.00000 0.00354 0.00354 2.09021 A54 1.92845 -0.00142 0.00000 -0.00585 -0.00586 1.92259 A55 2.13792 0.00047 0.00000 0.00143 0.00143 2.13936 A56 2.21681 0.00095 0.00000 0.00442 0.00442 2.22123 A57 1.92264 0.00002 0.00000 -0.00094 -0.00094 1.92170 A58 2.11267 -0.00034 0.00000 -0.00159 -0.00159 2.11108 A59 2.24783 0.00032 0.00000 0.00253 0.00253 2.25036 A60 2.06835 -0.00024 0.00000 -0.00098 -0.00098 2.06737 A61 2.08429 -0.00049 0.00000 -0.00197 -0.00198 2.08231 A62 2.13055 0.00074 0.00000 0.00295 0.00295 2.13350 A63 2.12205 -0.00127 0.00000 -0.00511 -0.00511 2.11694 A64 2.08069 0.00123 0.00000 0.00487 0.00487 2.08556 A65 2.08044 0.00003 0.00000 0.00024 0.00024 2.08068 A66 2.00495 -0.00206 0.00000 -0.00859 -0.00859 1.99636 A67 2.12364 0.00086 0.00000 0.00321 0.00321 2.12686 A68 2.15458 0.00120 0.00000 0.00538 0.00538 2.15995 A69 2.10633 -0.00016 0.00000 -0.00052 -0.00052 2.10581 A70 2.09739 0.00037 0.00000 0.00209 0.00209 2.09948 A71 2.07937 -0.00021 0.00000 -0.00154 -0.00155 2.07782 A72 2.10296 0.00043 0.00000 0.00202 0.00202 2.10498 A73 2.07132 0.00072 0.00000 0.00483 0.00483 2.07615 A74 2.10891 -0.00116 0.00000 -0.00686 -0.00686 2.10205 A75 2.08902 -0.00053 0.00000 -0.00220 -0.00220 2.08682 A76 2.10603 -0.00041 0.00000 -0.00309 -0.00309 2.10294 A77 2.08812 0.00094 0.00000 0.00530 0.00530 2.09341 A78 2.09179 -0.00099 0.00000 -0.00446 -0.00446 2.08733 A79 2.10437 0.00002 0.00000 -0.00075 -0.00075 2.10362 A80 2.08703 0.00098 0.00000 0.00521 0.00521 2.09224 A81 2.09580 0.00121 0.00000 0.00492 0.00492 2.10072 A82 2.09188 -0.00034 0.00000 -0.00141 -0.00141 2.09046 A83 2.09550 -0.00087 0.00000 -0.00351 -0.00351 2.09200 A84 3.14033 0.00006 0.00000 0.00348 0.00348 3.14381 A85 3.14113 0.00002 0.00000 0.00125 0.00125 3.14237 D1 0.00683 -0.00007 0.00000 -0.00283 -0.00282 0.00400 D2 -3.12781 -0.00019 0.00000 -0.01187 -0.01186 -3.13967 D3 -0.00736 0.00008 0.00000 0.00454 0.00454 -0.00282 D4 3.12446 0.00009 0.00000 0.00420 0.00420 3.12866 D5 -2.86137 -0.00042 0.00000 -0.02820 -0.02821 -2.88958 D6 -0.78226 -0.00054 0.00000 -0.02579 -0.02579 -0.80805 D7 1.34280 -0.00042 0.00000 -0.02739 -0.02739 1.31541 D8 3.02981 -0.00007 0.00000 -0.00051 -0.00052 3.02929 D9 0.01617 -0.00009 0.00000 -0.00580 -0.00582 0.01035 D10 -1.02410 -0.00022 0.00000 -0.00760 -0.00760 -1.03170 D11 1.04847 0.00014 0.00000 -0.00398 -0.00398 1.04449 D12 3.12170 -0.00026 0.00000 -0.00844 -0.00843 3.11326 D13 1.95996 -0.00007 0.00000 -0.00064 -0.00064 1.95933 D14 -2.25066 0.00030 0.00000 0.00299 0.00299 -2.24767 D15 -0.17743 -0.00010 0.00000 -0.00147 -0.00147 -0.17890 D16 -0.02229 0.00015 0.00000 0.00673 0.00671 -0.01558 D17 3.12270 0.00018 0.00000 0.00758 0.00757 3.13027 D18 -3.01938 0.00003 0.00000 0.00034 0.00032 -3.01905 D19 0.12562 0.00006 0.00000 0.00118 0.00118 0.12679 D20 -0.00420 0.00003 0.00000 0.00024 0.00024 -0.00396 D21 3.13015 0.00016 0.00000 0.00964 0.00965 3.13980 D22 -0.00175 0.00004 0.00000 0.00347 0.00348 0.00173 D23 -3.13282 -0.00004 0.00000 -0.00242 -0.00244 -3.13526 D24 -0.00541 0.00006 0.00000 0.00341 0.00340 -0.00202 D25 3.13036 0.00007 0.00000 0.00304 0.00304 3.13340 D26 0.01749 -0.00009 0.00000 -0.00421 -0.00422 0.01328 D27 -3.12769 -0.00012 0.00000 -0.00512 -0.00513 -3.13282 D28 -0.00737 0.00002 0.00000 0.00041 0.00041 -0.00696 D29 3.14015 0.00001 0.00000 0.00079 0.00079 3.14094 D30 -0.89314 -0.00022 0.00000 -0.05333 -0.05334 -0.94647 D31 1.25064 0.00022 0.00000 -0.04195 -0.04194 1.20870 D32 -2.98092 0.00017 0.00000 -0.04438 -0.04438 -3.02529 D33 -2.95899 -0.00050 0.00000 -0.05860 -0.05860 -3.01760 D34 -0.81522 -0.00006 0.00000 -0.04721 -0.04720 -0.86242 D35 1.23641 -0.00011 0.00000 -0.04964 -0.04964 1.18677 D36 1.20048 -0.00053 0.00000 -0.05608 -0.05609 1.14440 D37 -2.93893 -0.00009 0.00000 -0.04469 -0.04469 -2.98361 D38 -0.88729 -0.00014 0.00000 -0.04713 -0.04713 -0.93442 D39 1.29117 -0.00039 0.00000 -0.01560 -0.01560 1.27557 D40 -0.78948 -0.00022 0.00000 -0.01415 -0.01414 -0.80363 D41 -2.89751 -0.00038 0.00000 -0.01577 -0.01577 -2.91328 D42 -2.94503 0.00014 0.00000 -0.00828 -0.00828 -2.95331 D43 1.25750 0.00031 0.00000 -0.00683 -0.00683 1.25067 D44 -0.85053 0.00015 0.00000 -0.00845 -0.00845 -0.85899 D45 -0.83441 -0.00002 0.00000 -0.01153 -0.01153 -0.84595 D46 -2.91507 0.00015 0.00000 -0.01008 -0.01008 -2.92515 D47 1.26009 -0.00002 0.00000 -0.01170 -0.01170 1.24838 D48 -3.02744 -0.00011 0.00000 -0.05500 -0.05500 -3.08244 D49 0.12011 -0.00013 0.00000 -0.05613 -0.05613 0.06399 D50 1.19943 -0.00047 0.00000 -0.05849 -0.05849 1.14094 D51 -1.93620 -0.00049 0.00000 -0.05961 -0.05962 -1.99582 D52 -0.91933 -0.00007 0.00000 -0.05505 -0.05505 -0.97438 D53 2.22822 -0.00009 0.00000 -0.05618 -0.05618 2.17204 D54 1.11132 0.00021 0.00000 0.00838 0.00839 1.11971 D55 -0.98818 0.00012 0.00000 0.00690 0.00691 -0.98127 D56 -3.08478 0.00034 0.00000 0.01066 0.01066 -3.07412 D57 -1.04835 -0.00025 0.00000 -0.00348 -0.00349 -1.05184 D58 3.13533 -0.00033 0.00000 -0.00496 -0.00497 3.13036 D59 1.03873 -0.00011 0.00000 -0.00121 -0.00121 1.03752 D60 -3.12084 0.00003 0.00000 0.00277 0.00278 -3.11806 D61 1.06284 -0.00006 0.00000 0.00130 0.00130 1.06414 D62 -1.03376 0.00016 0.00000 0.00505 0.00505 -1.02871 D63 1.86394 -0.00010 0.00000 0.00282 0.00282 1.86676 D64 -1.26991 -0.00023 0.00000 -0.00723 -0.00724 -1.27716 D65 -2.26488 0.00041 0.00000 0.01420 0.01421 -2.25067 D66 0.88445 0.00028 0.00000 0.00415 0.00416 0.88861 D67 -0.17151 -0.00006 0.00000 0.00488 0.00489 -0.16662 D68 2.97782 -0.00019 0.00000 -0.00517 -0.00517 2.97265 D69 0.01006 -0.00010 0.00000 -0.00471 -0.00471 0.00536 D70 -3.13897 -0.00004 0.00000 -0.00186 -0.00186 -3.14083 D71 -3.13724 -0.00009 0.00000 -0.00362 -0.00362 -3.14086 D72 -0.00309 -0.00002 0.00000 -0.00077 -0.00077 -0.00386 D73 3.13624 0.00004 0.00000 0.00205 0.00205 3.13829 D74 0.00470 -0.00007 0.00000 -0.00275 -0.00276 0.00194 D75 0.00028 0.00002 0.00000 0.00099 0.00099 0.00127 D76 -3.13127 -0.00008 0.00000 -0.00381 -0.00382 -3.13508 D77 3.13748 0.00008 0.00000 0.00345 0.00345 3.14093 D78 -0.00179 0.00004 0.00000 0.00191 0.00191 0.00013 D79 0.00322 0.00002 0.00000 0.00064 0.00064 0.00386 D80 -3.13605 -0.00002 0.00000 -0.00089 -0.00089 -3.13694 D81 0.00218 -0.00003 0.00000 -0.00111 -0.00111 0.00107 D82 -3.14034 -0.00002 0.00000 -0.00080 -0.00080 -3.14113 D83 3.13348 0.00009 0.00000 0.00386 0.00385 3.13733 D84 -0.00904 0.00009 0.00000 0.00417 0.00416 -0.00488 D85 0.00682 -0.00009 0.00000 -0.00553 -0.00553 0.00129 D86 -3.12403 -0.00009 0.00000 -0.00512 -0.00512 -3.12914 D87 3.13692 0.00002 0.00000 0.00098 0.00097 3.13789 D88 0.00607 0.00002 0.00000 0.00139 0.00138 0.00745 D89 -2.95249 0.00005 0.00000 0.00317 0.00317 -2.94932 D90 0.19008 0.00005 0.00000 0.00323 0.00323 0.19331 D91 0.20101 -0.00006 0.00000 -0.00355 -0.00355 0.19746 D92 -2.93962 -0.00005 0.00000 -0.00348 -0.00348 -2.94310 D93 3.14007 0.00003 0.00000 0.00135 0.00135 3.14142 D94 -0.00053 -0.00002 0.00000 -0.00073 -0.00073 -0.00126 D95 -0.00386 0.00007 0.00000 0.00289 0.00289 -0.00097 D96 3.13873 0.00002 0.00000 0.00080 0.00081 3.13953 D97 3.14054 -0.00003 0.00000 -0.00113 -0.00113 3.13941 D98 -0.00206 0.00002 0.00000 0.00097 0.00097 -0.00109 D99 -0.00015 -0.00003 0.00000 -0.00144 -0.00144 -0.00159 D100 3.14044 0.00002 0.00000 0.00067 0.00066 3.14111 D101 -3.13107 -0.00003 0.00000 -0.00131 -0.00131 -3.13238 D102 0.02627 -0.00008 0.00000 -0.00376 -0.00376 0.02251 D103 0.00955 -0.00003 0.00000 -0.00137 -0.00137 0.00818 D104 -3.11629 -0.00008 0.00000 -0.00382 -0.00382 -3.12011 D105 3.13247 0.00004 0.00000 0.00177 0.00177 3.13424 D106 -0.00752 0.00007 0.00000 0.00306 0.00306 -0.00446 D107 -0.00817 0.00004 0.00000 0.00183 0.00183 -0.00634 D108 3.13502 0.00007 0.00000 0.00312 0.00313 3.13815 D109 -0.00444 -0.00000 0.00000 -0.00004 -0.00003 -0.00448 D110 -3.13875 -0.00002 0.00000 -0.00082 -0.00082 -3.13957 D111 3.12156 0.00006 0.00000 0.00242 0.00242 3.12398 D112 -0.01275 0.00004 0.00000 0.00163 0.00163 -0.01111 D113 0.00174 -0.00002 0.00000 -0.00089 -0.00089 0.00084 D114 -3.13878 0.00001 0.00000 0.00023 0.00023 -3.13855 D115 -3.14149 -0.00005 0.00000 -0.00220 -0.00220 3.13949 D116 0.00118 -0.00002 0.00000 -0.00107 -0.00107 0.00010 D117 -0.00212 0.00002 0.00000 0.00099 0.00099 -0.00113 D118 -3.14006 0.00000 0.00000 0.00004 0.00004 -3.14002 D119 3.13226 0.00003 0.00000 0.00173 0.00173 3.13399 D120 -0.00568 0.00002 0.00000 0.00078 0.00078 -0.00490 D121 0.00347 -0.00001 0.00000 -0.00052 -0.00052 0.00294 D122 3.14140 0.00001 0.00000 0.00043 0.00043 -3.14135 D123 -3.13919 -0.00003 0.00000 -0.00164 -0.00164 -3.14083 D124 -0.00126 -0.00002 0.00000 -0.00069 -0.00069 -0.00195 Item Value Threshold Converged? Maximum Force 0.003862 0.000002 NO RMS Force 0.000640 0.000001 NO Maximum Displacement 0.321326 0.000006 NO RMS Displacement 0.064617 0.000004 NO Predicted change in Energy=-2.830778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769382 -1.534994 2.634514 2 9 0 -3.555649 -1.019452 1.718763 3 9 0 -6.917691 -1.022061 -1.535844 4 8 0 -0.780873 0.318281 -1.198507 5 7 0 -2.212322 2.017500 0.791250 6 7 0 1.566327 -1.033527 0.252709 7 7 0 -1.970368 2.762531 -0.307947 8 7 0 -3.828427 3.486401 0.735366 9 7 0 8.684900 0.766044 -1.767811 10 6 0 -1.508921 -0.170783 -0.098272 11 6 0 -0.870835 -1.528796 0.319867 12 6 0 -1.407172 0.843602 1.067244 13 6 0 -2.973167 -0.399248 -0.486493 14 6 0 -0.798209 -2.494479 -0.866096 15 6 0 0.499467 -1.341170 0.920207 16 6 0 -3.930701 -0.815775 0.435691 17 6 0 -3.411478 -0.202380 -1.797182 18 6 0 2.672522 -0.927471 1.072919 19 6 0 -5.260236 -1.032414 0.119601 20 6 0 -4.736875 -0.408957 -2.167966 21 6 0 -3.328514 2.454512 1.394362 22 6 0 2.428170 -1.165154 2.397760 23 6 0 -5.637379 -0.820605 -1.198299 24 6 0 3.974412 -0.574216 0.475548 25 6 0 -2.965373 3.632487 -0.300069 26 6 0 5.163468 -0.674634 1.210098 27 6 0 4.026098 -0.127922 -0.852145 28 6 0 6.377735 -0.329016 0.639321 29 6 0 5.235908 0.218438 -1.433772 30 6 0 6.415146 0.119825 -0.686872 31 6 0 7.672922 0.477803 -1.284237 32 1 0 -1.521321 -1.949121 1.094079 33 1 0 -0.363145 1.149859 1.169341 34 1 0 -1.754625 0.417958 2.008293 35 1 0 -0.132559 -2.091293 -1.629681 36 1 0 -1.789605 -2.644470 -1.299592 37 1 0 -0.412102 -3.461090 -0.536043 38 1 0 -1.017796 1.254860 -1.316739 39 1 0 -2.684852 0.115794 -2.535493 40 1 0 -5.970295 -1.352268 0.871855 41 1 0 -5.075133 -0.256063 -3.185761 42 1 0 -3.721991 1.998107 2.292210 43 1 0 3.114948 -1.134603 3.230785 44 1 0 -3.063396 4.393884 -1.060642 45 1 0 5.146117 -1.036867 2.232290 46 1 0 3.104628 -0.054958 -1.417186 47 1 0 7.296368 -0.409526 1.209524 48 1 0 5.274092 0.566244 -2.460170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450874 0.000000 3 F 8.760484 4.679295 0.000000 4 O 4.531001 4.242567 6.290536 0.000000 5 N 4.990831 3.447881 6.065871 2.982537 0.000000 6 N 2.561170 5.327678 8.670503 3.072908 4.886407 7 N 5.884983 4.574283 6.348770 2.860482 1.349758 8 N 7.068311 4.619977 5.918461 4.802545 2.184626 9 N 9.345089 12.852053 15.706432 9.493444 11.263409 10 C 3.810493 2.865476 5.660926 1.407037 2.464671 11 C 2.836889 3.069946 6.345464 2.392749 3.820734 12 C 3.584891 2.917431 6.373585 2.408701 1.449991 13 C 5.003727 2.363703 4.128959 2.414118 2.837637 14 C 3.953760 4.057176 6.329664 2.832387 5.010435 15 C 1.746216 4.145499 7.819735 2.980268 4.318691 16 C 5.238595 1.352192 3.584915 3.725332 3.332671 17 C 6.236616 3.612514 3.610222 2.747650 3.614667 18 C 2.535667 6.262244 9.939154 4.317084 5.710857 19 C 6.552378 2.337328 2.342597 4.860707 4.363813 20 C 7.392607 4.107878 2.351900 4.137472 4.584541 21 C 5.852084 3.496463 5.792655 4.216270 1.341868 22 C 1.715930 6.023983 10.140949 5.042983 5.851865 23 C 7.499826 3.589205 1.339298 4.988258 4.872799 24 C 3.982016 7.644975 11.085314 5.119742 6.715083 25 C 7.018763 5.105354 6.229990 4.069790 2.089557 26 C 4.698635 8.740746 12.394164 6.490182 7.862906 27 C 4.974218 8.055264 11.001521 4.840045 6.798637 28 C 6.073615 10.015688 13.489996 7.419048 8.906081 29 C 6.290893 9.421376 12.217170 6.022207 7.978939 30 C 6.756085 10.319970 13.408549 7.216914 8.956518 31 C 8.189435 11.719241 14.669659 8.455735 10.217454 32 H 2.791373 2.322284 6.074269 3.308372 4.037730 33 H 3.261563 3.898700 7.416019 2.544155 2.077307 34 H 3.252197 2.322426 6.425870 3.352864 2.061362 35 H 4.393897 4.906982 6.869504 2.532246 5.202740 36 H 4.822503 3.856172 5.383800 3.131397 5.126819 37 H 3.893351 4.574674 7.019342 3.854672 5.917554 38 H 5.156519 4.563712 6.327807 0.973289 2.540105 39 H 6.433180 4.488404 4.495658 2.335309 3.860957 40 H 6.968759 2.580414 2.608373 5.831572 5.048187 41 H 8.346833 5.190949 2.589209 4.766520 5.401981 42 H 5.724718 3.076065 5.829915 4.863856 2.128933 43 H 2.453067 6.840785 11.107983 6.075107 6.653337 44 H 7.968435 6.105048 6.664373 4.673271 3.130660 45 H 4.423316 8.716923 12.638612 6.981118 8.096442 46 H 4.905115 7.424535 10.069570 3.909507 6.119005 47 H 6.774868 10.881067 14.489711 8.459915 9.822454 48 H 7.117824 9.896577 12.329504 6.189982 8.290010 6 7 8 9 10 6 N 0.000000 7 N 5.218487 0.000000 8 N 7.054507 2.250527 0.000000 9 N 7.615448 10.938552 13.047973 0.000000 10 C 3.213201 2.976782 4.410222 10.372030 0.000000 11 C 2.487883 4.474217 5.837139 10.046730 1.557624 12 C 3.609540 2.427062 3.599584 10.483009 1.548469 13 C 4.642816 3.321796 4.162052 11.786018 1.531969 14 C 2.996187 5.414946 6.893317 10.068439 2.548377 15 C 1.295527 4.944574 6.486160 8.869449 2.537859 16 C 5.504381 4.147309 4.313813 12.903913 2.562449 17 C 5.447146 3.617363 4.493857 12.135118 2.550885 18 C 1.381181 6.089280 7.865020 6.861956 4.407803 19 C 6.827860 5.040599 4.780056 14.186740 3.855158 20 C 6.780863 4.601257 4.942512 13.479051 3.841881 21 C 6.117945 2.199384 1.322491 12.536841 3.525770 22 C 2.315458 6.488043 7.971545 7.760682 4.766512 23 C 7.351472 5.203707 5.055856 14.421148 4.321631 24 C 2.461605 6.862081 8.800023 5.386804 5.528017 25 C 6.527905 1.321710 1.355850 12.087168 4.077602 26 C 3.739629 8.062889 9.919363 4.831562 6.818099 27 C 2.844520 6.678958 8.790738 4.831362 5.586286 28 C 4.878058 8.952419 10.896438 3.509481 7.922652 29 C 4.228175 7.724656 9.876584 3.508134 6.886782 30 C 5.071891 8.800246 10.876000 2.595731 7.951210 31 C 6.475865 9.958222 12.058669 1.158027 9.280809 32 H 3.328632 4.936292 5.915768 10.942098 2.141107 33 H 3.054546 2.714084 4.201897 9.520573 2.159570 34 H 4.027109 3.302807 3.916164 11.106927 2.201046 35 H 2.747449 5.355758 7.096729 9.269900 2.815661 36 H 4.033243 5.500154 6.773878 11.025701 2.764250 37 H 3.229454 6.419789 7.845725 10.106501 3.495823 38 H 3.791777 2.048934 4.134073 9.725467 1.938640 39 H 5.212248 3.532374 4.833971 11.414177 2.721211 40 H 7.568726 5.858576 5.293292 15.040939 4.716027 41 H 7.519076 5.199355 5.561974 13.870609 4.717810 42 H 6.427805 3.226971 2.156411 13.112311 3.913588 43 H 3.358182 7.319202 8.705817 7.721580 5.778559 44 H 7.253690 2.102991 2.152775 12.315997 4.917188 45 H 4.090679 8.457694 10.160865 5.636869 7.104305 46 H 2.472350 5.909674 8.077249 5.651232 4.799769 47 H 5.842795 9.911462 11.796785 3.489200 8.905080 48 H 4.864822 7.870066 10.079415 3.486101 7.220182 11 12 13 14 15 11 C 0.000000 12 C 2.544504 0.000000 13 C 2.519107 2.532018 0.000000 14 C 1.531119 3.905307 3.043770 0.000000 15 C 1.507760 2.903467 3.863316 2.490976 0.000000 16 C 3.143977 3.085545 1.393122 3.784864 4.487447 17 C 3.563165 3.649144 1.395986 3.598586 4.896584 18 C 3.672065 4.447543 5.880867 4.273321 2.217349 19 C 4.421916 4.389028 2.449272 4.797803 5.823270 20 C 4.731767 4.808576 2.436824 4.642990 6.150212 21 C 4.802236 2.528556 3.436253 6.000385 5.411604 22 C 3.915777 4.529374 6.170898 4.778011 2.435989 23 C 5.052357 5.079067 2.789666 5.131255 6.513059 24 C 4.940838 5.596585 7.016053 5.316515 3.586250 25 C 5.604485 3.474969 4.036050 6.523549 6.183158 26 C 6.159133 6.745277 8.316195 6.569932 4.720298 27 C 5.226473 5.843657 7.014060 5.373521 4.129205 28 C 7.354134 7.884347 9.418692 7.645239 5.971380 29 C 6.589415 7.125758 8.286603 6.640237 5.514297 30 C 7.537705 8.049188 9.404786 7.674581 6.301783 31 C 8.921625 9.386767 10.711902 8.987178 7.721833 32 H 1.095084 2.795183 2.647295 2.159303 2.117409 33 H 2.855617 1.092799 3.457417 4.196842 2.647904 34 H 2.724283 1.089711 2.894241 4.202277 3.059312 35 H 2.159211 4.184693 3.498422 1.090281 2.732046 36 H 2.170602 4.232589 2.665140 1.092374 3.444699 37 H 2.162586 4.700113 3.992041 1.091948 2.728678 38 H 3.232464 2.450331 2.692371 3.782703 3.747717 39 H 3.761439 3.891257 2.132321 3.627649 4.919807 40 H 5.132285 5.067752 3.425804 5.574549 6.469952 41 H 5.620089 5.722871 3.424151 5.355691 7.008038 42 H 4.945531 2.862134 3.745562 6.221473 5.554626 43 H 4.951293 5.389228 7.171057 5.826362 3.496024 44 H 6.464617 4.458192 4.828240 7.253859 7.036235 45 H 6.332698 6.916581 8.586100 6.860003 4.837925 46 H 4.581905 5.228397 6.158272 4.635418 3.728889 47 H 8.291409 8.794441 10.408648 8.612631 6.866552 48 H 7.062431 7.560348 8.534920 6.984406 6.153228 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.634839 6.765966 0.000000 19 C 1.383658 2.789429 7.990524 0.000000 20 C 2.755802 1.391701 8.103787 2.428079 0.000000 21 C 3.460702 4.153541 6.895910 4.185118 4.782584 22 C 6.663860 7.254376 1.367993 8.019927 8.529687 23 C 2.362773 2.386525 8.615354 1.387069 1.385863 24 C 7.908903 7.736598 1.475316 9.252857 9.105054 25 C 4.610882 4.140840 7.379984 5.215728 4.791714 26 C 9.128172 9.099256 2.507500 10.486696 10.464162 27 C 8.089642 7.497745 2.485421 9.380746 8.865668 28 C 10.321930 10.088670 3.778195 11.670785 11.463935 29 C 9.412290 8.665244 3.763981 10.683943 10.019434 30 C 10.448542 9.894400 4.266254 11.759787 11.262363 31 C 11.801507 11.117090 5.703944 13.096492 12.472786 32 H 2.742819 3.870812 4.316543 3.971075 4.832476 33 H 4.138769 4.463310 3.679657 5.463128 5.718132 34 H 2.954738 4.196620 4.720671 4.237929 5.197956 35 H 4.507614 3.787791 4.065343 5.520352 4.931504 36 H 3.307510 2.973529 5.337366 4.081435 3.799736 37 H 4.508048 4.604989 4.303823 5.461936 5.539166 38 H 3.980396 2.843253 4.908307 5.029214 4.162262 39 H 3.353788 1.083662 6.542973 3.873049 2.149706 40 H 2.153604 3.872149 8.655586 1.082763 3.413455 41 H 3.839000 2.167667 8.866414 3.400353 1.083375 42 H 3.377596 4.654211 7.136909 4.033669 5.168860 43 H 7.586526 8.291184 2.212472 8.934966 9.556370 44 H 5.489242 4.667900 8.109849 5.971917 5.205188 45 H 9.255553 9.495549 2.734004 10.618647 10.836515 46 H 7.314905 6.528841 2.673690 8.560846 7.885312 47 H 11.261036 11.123901 4.654770 12.619201 12.498255 48 H 9.748035 8.744682 4.634875 10.962800 10.062597 21 22 23 24 25 21 C 0.000000 22 C 6.873733 0.000000 23 C 4.772750 8.837616 0.000000 24 C 7.959280 2.536724 9.759560 0.000000 25 C 2.095374 7.706228 5.270338 8.152211 0.000000 26 C 9.052031 3.022086 11.067068 1.401250 9.322551 27 C 8.112094 3.767108 9.694454 1.401649 7.957771 28 C 10.125679 4.403441 12.164764 2.421343 10.191644 29 C 9.292346 4.947561 10.925358 2.421813 8.955558 30 C 10.233338 5.202124 12.099972 2.791074 10.024098 31 C 11.494080 6.615424 13.373757 4.228778 11.139746 32 H 4.769496 4.232337 4.844634 5.698775 5.931549 33 H 3.247486 3.828804 6.107863 4.718918 3.885124 34 H 2.646052 4.489288 5.185755 6.012951 4.138556 35 H 6.326398 4.861621 5.666020 4.858058 6.523370 36 H 5.968689 5.800725 4.259356 6.376595 6.463873 37 H 6.872138 4.684621 5.891882 5.347791 7.542792 38 H 3.758810 5.615038 5.065781 5.610700 3.237249 39 H 4.618188 7.219475 3.373774 7.340864 4.176474 40 H 4.663002 8.538011 2.163108 9.982967 5.937233 41 H 5.601377 9.396899 2.141223 9.767327 5.281962 42 H 1.081323 6.916780 4.878269 8.315752 3.156514 43 H 7.600816 1.080059 9.814205 2.940075 8.494845 44 H 3.139824 8.545218 5.816807 8.750579 1.080650 45 H 9.203870 2.725999 11.318105 2.161731 9.695977 46 H 7.455706 4.030377 8.778201 2.146764 7.189583 47 H 11.005681 5.067764 13.162387 3.406059 11.131939 48 H 9.613938 5.890373 11.071399 3.407089 9.052991 26 27 28 29 30 26 C 0.000000 27 C 2.417716 0.000000 28 C 1.385526 2.791971 0.000000 29 C 2.791573 1.386325 2.429236 0.000000 30 C 2.407562 2.407539 1.400587 1.399352 0.000000 31 C 3.721180 3.721953 2.455309 2.455335 1.437705 32 H 6.806187 6.154544 8.076300 7.533160 8.392844 33 H 5.820128 4.998458 6.921521 6.244449 7.102938 34 H 7.049176 6.472778 8.280539 7.794561 8.608017 35 H 6.174073 4.664099 7.116032 5.847536 6.974982 36 H 7.650099 6.352607 8.707821 7.587627 8.679555 37 H 6.473046 5.559456 7.569230 6.800358 7.710837 38 H 6.950962 5.250600 7.812087 6.340085 7.545439 39 H 8.732145 6.923143 9.612897 7.997673 9.285870 40 H 11.159493 10.217587 12.392536 11.548248 12.569639 41 H 11.150234 9.396520 12.074964 10.469584 11.764873 42 H 9.341621 8.627853 10.495332 9.863778 10.731468 43 H 2.913963 4.302780 4.243870 5.299744 5.273796 44 H 9.926098 8.411369 10.692549 9.297958 10.404328 45 H 1.084615 3.405050 2.134359 3.876064 3.386721 46 H 3.394914 1.083375 3.875249 2.148808 3.394619 47 H 2.149313 3.876138 1.084206 3.409817 2.157101 48 H 3.875937 2.150604 3.409745 1.084398 2.155431 31 32 33 34 35 31 C 0.000000 32 H 9.802064 0.000000 33 H 8.429121 3.309186 0.000000 34 H 9.986140 2.548191 1.782060 0.000000 35 H 8.224666 3.060677 4.288679 4.707685 0.000000 36 H 9.964348 2.507019 4.746298 4.507969 1.777854 37 H 9.024538 2.484696 4.916461 4.829392 1.774974 38 H 8.725449 4.041172 2.572972 3.507016 3.475388 39 H 10.439358 4.334913 4.492817 4.647862 3.493699 40 H 13.933244 4.494328 6.147298 4.711376 6.393982 41 H 12.909967 5.814899 6.568589 6.201474 5.497135 42 H 12.039366 4.675369 3.641731 2.539293 6.707343 43 H 6.615165 5.169521 4.643862 5.255252 5.923318 44 H 11.430408 6.874193 4.773664 5.190302 7.139407 45 H 4.587476 6.825135 6.021927 7.055986 6.625033 46 H 4.601177 5.594078 4.490786 5.964050 3.830299 47 H 2.673573 8.951834 7.816742 9.123774 8.128862 48 H 2.673019 8.070773 6.729962 8.330187 6.081454 36 37 38 39 40 36 H 0.000000 37 H 1.774089 0.000000 38 H 3.975016 4.818354 0.000000 39 H 3.154042 4.685862 2.358370 0.000000 40 H 4.884991 6.109241 6.009518 4.955740 0.000000 41 H 4.478483 6.247965 4.715731 2.504909 4.297351 42 H 6.179699 6.982637 4.570514 5.284456 4.277533 43 H 6.845338 5.660531 6.593109 8.273521 9.389014 44 H 7.156680 8.306936 3.755468 4.540984 6.723308 45 H 7.947504 6.665907 7.472713 9.240371 11.203789 46 H 5.538313 4.974488 4.326672 5.898970 9.448648 47 H 9.687391 8.472282 8.847458 10.673607 13.304403 48 H 7.845472 7.228726 6.431910 7.972036 11.883573 41 42 43 44 45 41 H 0.000000 42 H 6.076220 0.000000 43 H 10.441328 7.578821 0.000000 44 H 5.494109 4.173141 9.335548 0.000000 45 H 11.594778 9.373259 2.265434 10.379430 0.000000 46 H 8.371188 8.036008 4.771727 7.613399 4.295404 47 H 13.129970 11.330187 4.700586 11.642642 2.462354 48 H 10.407166 10.274475 6.319949 9.280259 4.960396 46 47 48 46 H 0.000000 47 H 4.959437 0.000000 48 H 2.486017 4.302138 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2861051 0.0618381 0.0598336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.3409862252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-2792.chk" B after Tr= 0.008545 -0.007069 -0.009914 Rot= 0.999999 0.000929 0.000164 -0.000465 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.33D-15 for 2103. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2329 2244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2103. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2295 2035. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88242130 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000127415 -0.000101080 -0.000432424 2 9 -0.000269867 0.000785780 -0.000398103 3 9 -0.000764616 -0.000150259 -0.000204989 4 8 0.000829439 -0.000616519 0.000400497 5 7 -0.000177904 0.001169833 -0.000644329 6 7 0.000880921 0.000389486 -0.000561095 7 7 0.000708915 -0.000868678 -0.000591679 8 7 -0.001365406 0.001283247 0.000322580 9 7 0.000113822 0.000032053 0.000045819 10 6 -0.000362022 -0.000785430 0.000397189 11 6 -0.000165277 0.000544224 -0.000137420 12 6 0.000473450 -0.000648424 -0.000673513 13 6 -0.000159919 0.000353100 -0.000319074 14 6 0.000187968 0.000361241 0.000248968 15 6 -0.000446031 0.000224258 0.000706888 16 6 0.000363446 -0.000162791 0.001047109 17 6 0.000333330 0.000494748 0.000652821 18 6 -0.000275742 -0.000461691 -0.000524976 19 6 -0.000510519 -0.000085604 -0.000371528 20 6 -0.000581154 -0.000010247 -0.000114939 21 6 0.000569259 -0.000150198 -0.001410997 22 6 -0.000195019 0.000170691 0.000243864 23 6 0.001302068 0.000270537 0.000451269 24 6 -0.000338417 0.000155321 -0.000316503 25 6 -0.000087000 -0.001428976 0.001927515 26 6 -0.000181913 -0.000056293 0.000034818 27 6 -0.000176600 -0.000385407 0.000952449 28 6 0.000291237 0.000162651 -0.000357285 29 6 0.000370330 0.000181310 -0.000313635 30 6 -0.000106905 -0.000123744 0.000476894 31 6 -0.000058465 -0.000008927 -0.000247594 32 1 0.000384478 -0.000035163 -0.000369879 33 1 0.000006000 -0.000006816 0.000144783 34 1 -0.000475368 -0.000340404 0.000202011 35 1 0.000066310 -0.000039354 -0.000356317 36 1 0.000131985 -0.000060658 0.000031759 37 1 0.000122801 -0.000005227 -0.000050357 38 1 0.000022155 0.000114447 0.000309397 39 1 -0.000371980 -0.000340767 -0.000306124 40 1 0.000075903 -0.000017964 -0.000005789 41 1 0.000129256 -0.000005549 0.000052216 42 1 -0.000061663 0.000264324 -0.000037813 43 1 -0.000214149 0.000031188 0.000060533 44 1 -0.000030137 -0.000123217 0.000162109 45 1 0.000066972 0.000041555 -0.000079254 46 1 -0.000062015 0.000043811 -0.000145282 47 1 -0.000072079 -0.000008017 -0.000014189 48 1 -0.000047295 -0.000046399 0.000113600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927515 RMS 0.000472408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001676279 RMS 0.000382040 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= -9.49D-05 DEPred=-2.83D-04 R= 3.35D-01 Trust test= 3.35D-01 RLast= 2.18D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00241 0.00360 0.00533 0.00682 Eigenvalues --- 0.01050 0.01100 0.01234 0.01394 0.01573 Eigenvalues --- 0.01576 0.01628 0.01698 0.01728 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 0.02265 Eigenvalues --- 0.02270 0.02279 0.02287 0.02358 0.02382 Eigenvalues --- 0.02483 0.02538 0.02567 0.03906 0.04457 Eigenvalues --- 0.04779 0.05005 0.05421 0.05635 0.05719 Eigenvalues --- 0.05760 0.06345 0.07015 0.09182 0.12542 Eigenvalues --- 0.14464 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 0.16782 Eigenvalues --- 0.16817 0.17616 0.18123 0.21711 0.22011 Eigenvalues --- 0.22370 0.22592 0.23332 0.23646 0.23809 Eigenvalues --- 0.23891 0.24293 0.24585 0.24647 0.24794 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26352 0.27466 0.29022 0.29274 Eigenvalues --- 0.29388 0.29974 0.31823 0.32864 0.34088 Eigenvalues --- 0.34454 0.34522 0.34569 0.34775 0.34871 Eigenvalues --- 0.35214 0.35366 0.35474 0.35483 0.35518 Eigenvalues --- 0.35548 0.35623 0.35698 0.35850 0.35997 Eigenvalues --- 0.36055 0.38265 0.39748 0.41861 0.42504 Eigenvalues --- 0.42912 0.43164 0.44637 0.45624 0.45815 Eigenvalues --- 0.46716 0.46804 0.47222 0.47369 0.47512 Eigenvalues --- 0.47696 0.48053 0.48209 0.49340 0.52145 Eigenvalues --- 0.52708 0.53621 0.55163 0.56637 0.58823 Eigenvalues --- 0.61203 0.65504 1.29311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.15332603D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42189 0.57811 Iteration 1 RMS(Cart)= 0.04467643 RMS(Int)= 0.00063347 Iteration 2 RMS(Cart)= 0.00110007 RMS(Int)= 0.00000572 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29987 -0.00048 0.00198 -0.00419 -0.00221 3.29766 R2 3.24264 -0.00038 0.00185 -0.00378 -0.00192 3.24071 R3 2.55527 -0.00057 0.00182 -0.00363 -0.00181 2.55346 R4 2.53091 0.00081 -0.00255 0.00504 0.00249 2.53340 R5 2.65892 -0.00029 -0.00314 0.00477 0.00163 2.66055 R6 1.83925 0.00007 0.00002 0.00004 0.00006 1.83931 R7 2.55067 -0.00114 -0.00161 0.00140 -0.00021 2.55046 R8 2.74009 0.00043 -0.00119 0.00264 0.00145 2.74153 R9 2.53576 0.00010 0.00235 -0.00375 -0.00140 2.53436 R10 2.44819 0.00065 -0.00237 0.00449 0.00212 2.45031 R11 2.61005 -0.00042 -0.00182 0.00249 0.00067 2.61072 R12 2.49767 0.00040 0.00080 -0.00092 -0.00012 2.49755 R13 2.49915 -0.00032 -0.00372 0.00581 0.00208 2.50123 R14 2.56219 -0.00039 -0.00176 0.00245 0.00069 2.56287 R15 2.18835 0.00009 -0.00066 0.00113 0.00047 2.18882 R16 2.94348 -0.00097 -0.00132 -0.00001 -0.00133 2.94215 R17 2.92618 -0.00106 -0.00111 -0.00050 -0.00161 2.92457 R18 2.89500 0.00014 -0.00022 0.00066 0.00044 2.89544 R19 2.89340 -0.00005 -0.00053 0.00077 0.00024 2.89364 R20 2.84925 -0.00039 -0.00137 0.00149 0.00012 2.84937 R21 2.06941 -0.00048 0.00095 -0.00241 -0.00146 2.06795 R22 2.06509 0.00002 0.00035 -0.00054 -0.00019 2.06490 R23 2.05926 0.00046 0.00059 -0.00016 0.00043 2.05968 R24 2.63262 0.00027 -0.00048 0.00118 0.00070 2.63332 R25 2.63803 -0.00010 -0.00081 0.00123 0.00042 2.63845 R26 2.06033 0.00027 0.00005 0.00040 0.00045 2.06078 R27 2.06429 -0.00013 0.00015 -0.00048 -0.00032 2.06397 R28 2.06348 0.00003 0.00019 -0.00025 -0.00006 2.06342 R29 2.61473 0.00019 -0.00018 0.00055 0.00037 2.61510 R30 2.62993 0.00020 -0.00034 0.00080 0.00046 2.63040 R31 2.04783 -0.00014 0.00014 -0.00048 -0.00033 2.04749 R32 2.58513 0.00029 -0.00000 0.00034 0.00033 2.58546 R33 2.78794 -0.00025 -0.00060 0.00055 -0.00005 2.78789 R34 2.62118 -0.00037 -0.00014 -0.00026 -0.00040 2.62078 R35 2.04613 -0.00005 -0.00030 0.00041 0.00011 2.04624 R36 2.61890 -0.00025 -0.00022 0.00001 -0.00021 2.61869 R37 2.04728 -0.00009 -0.00025 0.00026 0.00001 2.04729 R38 2.04341 -0.00012 -0.00009 -0.00006 -0.00015 2.04325 R39 2.04102 -0.00009 -0.00052 0.00071 0.00019 2.04120 R40 2.64798 0.00007 -0.00145 0.00247 0.00102 2.64900 R41 2.64873 -0.00063 -0.00186 0.00221 0.00035 2.64908 R42 2.04213 -0.00019 -0.00053 0.00055 0.00001 2.04215 R43 2.61826 0.00027 0.00017 0.00007 0.00024 2.61850 R44 2.04963 -0.00009 0.00057 -0.00109 -0.00052 2.04911 R45 2.61977 0.00033 0.00049 -0.00040 0.00009 2.61987 R46 2.04728 0.00013 0.00075 -0.00100 -0.00026 2.04703 R47 2.64673 -0.00032 -0.00136 0.00182 0.00046 2.64719 R48 2.04885 -0.00007 0.00007 -0.00023 -0.00016 2.04869 R49 2.64439 -0.00009 -0.00086 0.00129 0.00043 2.64483 R50 2.04922 -0.00013 -0.00004 -0.00015 -0.00019 2.04902 R51 2.71687 0.00014 0.00116 -0.00170 -0.00054 2.71633 A1 1.56084 -0.00005 -0.00181 0.00279 0.00097 1.56182 A2 1.87917 -0.00040 -0.00072 -0.00036 -0.00108 1.87809 A3 2.09710 0.00003 -0.00076 0.00123 0.00047 2.09757 A4 1.91279 0.00018 -0.00111 0.00200 0.00090 1.91369 A5 2.26530 -0.00023 0.00144 -0.00303 -0.00159 2.26371 A6 1.95175 -0.00046 0.00087 -0.00246 -0.00159 1.95016 A7 1.79621 -0.00108 -0.00314 0.00234 -0.00079 1.79542 A8 1.79671 -0.00168 -0.00418 0.00255 -0.00163 1.79508 A9 1.87652 -0.00132 -0.00331 0.00028 -0.00304 1.87348 A10 1.90378 0.00043 -0.00141 0.00184 0.00044 1.90422 A11 1.92649 0.00083 0.00253 0.00087 0.00340 1.92989 A12 1.92001 0.00046 0.00106 -0.00144 -0.00038 1.91964 A13 1.90663 0.00125 0.00085 0.00485 0.00570 1.91233 A14 1.92969 -0.00164 0.00019 -0.00622 -0.00603 1.92366 A15 1.94054 0.00022 -0.00233 0.00404 0.00173 1.94228 A16 1.95056 -0.00045 -0.00287 0.00186 -0.00100 1.94956 A17 1.85573 0.00022 0.00145 0.00036 0.00180 1.85753 A18 1.92174 -0.00000 -0.00219 0.00227 0.00010 1.92184 A19 1.91103 -0.00002 0.00463 -0.00604 -0.00141 1.90962 A20 1.88191 0.00004 0.00174 -0.00304 -0.00131 1.88060 A21 1.92901 -0.00061 0.00033 -0.00258 -0.00226 1.92675 A22 1.89800 0.00026 0.00197 -0.00150 0.00048 1.89847 A23 1.87922 0.00014 0.00027 -0.00146 -0.00119 1.87802 A24 1.89303 0.00026 -0.00287 0.00641 0.00355 1.89658 A25 1.95322 -0.00004 -0.00070 -0.00031 -0.00101 1.95222 A26 1.91071 0.00000 0.00113 -0.00070 0.00043 1.91114 A27 2.13387 -0.00100 0.00132 -0.00466 -0.00336 2.13051 A28 2.11414 0.00105 -0.00106 0.00428 0.00320 2.11733 A29 2.03517 -0.00005 -0.00026 0.00043 0.00015 2.03533 A30 1.91580 0.00030 -0.00386 0.00753 0.00368 1.91948 A31 1.92936 0.00004 0.00008 0.00002 0.00010 1.92947 A32 1.91873 -0.00002 0.00107 -0.00186 -0.00079 1.91794 A33 1.90386 -0.00016 0.00127 -0.00262 -0.00135 1.90251 A34 1.89987 -0.00015 0.00034 -0.00112 -0.00078 1.89909 A35 1.89580 -0.00003 0.00115 -0.00209 -0.00094 1.89486 A36 1.98765 0.00030 0.00074 -0.00042 0.00032 1.98798 A37 2.11479 -0.00040 0.00084 -0.00241 -0.00156 2.11323 A38 2.18074 0.00010 -0.00159 0.00280 0.00122 2.18196 A39 2.07432 -0.00004 0.00043 -0.00084 -0.00043 2.07388 A40 2.04845 0.00007 -0.00041 0.00079 0.00036 2.04882 A41 2.16041 -0.00003 -0.00002 0.00003 0.00000 2.16041 A42 2.12732 -0.00006 -0.00009 0.00002 -0.00007 2.12724 A43 2.06072 0.00052 -0.00250 0.00603 0.00353 2.06425 A44 2.09514 -0.00046 0.00258 -0.00606 -0.00348 2.09166 A45 2.00283 0.00017 -0.00036 0.00097 0.00061 2.00344 A46 2.07680 -0.00023 -0.00294 0.00428 0.00134 2.07815 A47 2.20355 0.00006 0.00327 -0.00524 -0.00196 2.20158 A48 2.04250 -0.00008 0.00093 -0.00176 -0.00083 2.04167 A49 2.11492 -0.00001 0.00049 -0.00088 -0.00040 2.11453 A50 2.12576 0.00009 -0.00142 0.00264 0.00122 2.12698 A51 2.06746 0.00001 0.00116 -0.00194 -0.00078 2.06668 A52 2.12551 -0.00011 0.00089 -0.00185 -0.00096 2.12455 A53 2.09021 0.00010 -0.00205 0.00379 0.00174 2.09195 A54 1.92259 0.00094 0.00339 -0.00311 0.00027 1.92287 A55 2.13936 -0.00024 -0.00083 0.00099 0.00016 2.13951 A56 2.22123 -0.00070 -0.00256 0.00209 -0.00047 2.22076 A57 1.92170 0.00004 0.00054 -0.00088 -0.00034 1.92136 A58 2.11108 -0.00022 0.00092 -0.00225 -0.00133 2.10975 A59 2.25036 0.00017 -0.00146 0.00315 0.00169 2.25205 A60 2.06737 -0.00011 0.00057 -0.00116 -0.00059 2.06678 A61 2.08231 -0.00010 0.00114 -0.00208 -0.00094 2.08137 A62 2.13350 0.00021 -0.00171 0.00324 0.00152 2.13503 A63 2.11694 0.00030 0.00295 -0.00410 -0.00115 2.11580 A64 2.08556 -0.00018 -0.00281 0.00420 0.00138 2.08694 A65 2.08068 -0.00012 -0.00014 -0.00010 -0.00023 2.08045 A66 1.99636 0.00164 0.00497 -0.00378 0.00119 1.99754 A67 2.12686 -0.00077 -0.00186 0.00107 -0.00079 2.12607 A68 2.15995 -0.00087 -0.00311 0.00272 -0.00039 2.15956 A69 2.10581 0.00006 0.00030 -0.00032 -0.00002 2.10579 A70 2.09948 0.00004 -0.00121 0.00216 0.00095 2.10043 A71 2.07782 -0.00010 0.00089 -0.00181 -0.00092 2.07690 A72 2.10498 0.00014 -0.00117 0.00225 0.00108 2.10606 A73 2.07615 0.00003 -0.00279 0.00480 0.00201 2.07816 A74 2.10205 -0.00017 0.00397 -0.00706 -0.00309 2.09896 A75 2.08682 -0.00001 0.00127 -0.00210 -0.00083 2.08599 A76 2.10294 -0.00002 0.00179 -0.00305 -0.00127 2.10167 A77 2.09341 0.00004 -0.00306 0.00515 0.00209 2.09551 A78 2.08733 -0.00001 0.00258 -0.00429 -0.00171 2.08562 A79 2.10362 -0.00004 0.00044 -0.00086 -0.00042 2.10320 A80 2.09224 0.00005 -0.00301 0.00514 0.00213 2.09437 A81 2.10072 -0.00005 -0.00285 0.00456 0.00171 2.10244 A82 2.09046 0.00013 0.00082 -0.00104 -0.00022 2.09025 A83 2.09200 -0.00007 0.00203 -0.00352 -0.00150 2.09050 A84 3.14381 -0.00019 -0.00201 -0.00405 -0.00606 3.13775 A85 3.14237 -0.00005 -0.00072 -0.00081 -0.00154 3.14084 D1 0.00400 0.00010 0.00163 0.00104 0.00267 0.00668 D2 -3.13967 0.00007 0.00685 -0.00882 -0.00198 3.14154 D3 -0.00282 -0.00015 -0.00263 -0.00078 -0.00341 -0.00622 D4 3.12866 -0.00008 -0.00243 0.00118 -0.00125 3.12740 D5 -2.88958 0.00052 0.01631 -0.01825 -0.00194 -2.89152 D6 -0.80805 0.00056 0.01491 -0.01880 -0.00389 -0.81194 D7 1.31541 -0.00067 0.01584 -0.02477 -0.00894 1.30647 D8 3.02929 0.00005 0.00030 0.00082 0.00113 3.03042 D9 0.01035 0.00018 0.00337 -0.00050 0.00288 0.01323 D10 -1.03170 -0.00000 0.00439 -0.00189 0.00250 -1.02920 D11 1.04449 0.00011 0.00230 0.00349 0.00579 1.05028 D12 3.11326 0.00033 0.00488 0.00102 0.00589 3.11916 D13 1.95933 -0.00012 0.00037 0.00023 0.00060 1.95992 D14 -2.24767 -0.00001 -0.00173 0.00561 0.00388 -2.24379 D15 -0.17890 0.00021 0.00085 0.00314 0.00399 -0.17491 D16 -0.01558 -0.00023 -0.00388 0.00036 -0.00351 -0.01908 D17 3.13027 -0.00001 -0.00438 0.00646 0.00209 3.13237 D18 -3.01905 -0.00011 -0.00019 -0.00158 -0.00176 -3.02081 D19 0.12679 0.00011 -0.00068 0.00452 0.00384 0.13064 D20 -0.00396 -0.00002 -0.00014 -0.00098 -0.00111 -0.00507 D21 3.13980 0.00001 -0.00558 0.00933 0.00376 -3.13963 D22 0.00173 -0.00010 -0.00201 0.00036 -0.00165 0.00008 D23 -3.13526 0.00001 0.00141 -0.00115 0.00027 -3.13499 D24 -0.00202 -0.00009 -0.00196 0.00057 -0.00139 -0.00341 D25 3.13340 -0.00005 -0.00176 0.00150 -0.00026 3.13314 D26 0.01328 0.00015 0.00244 -0.00000 0.00244 0.01571 D27 -3.13282 -0.00008 0.00297 -0.00646 -0.00349 -3.13631 D28 -0.00696 -0.00003 -0.00024 -0.00037 -0.00061 -0.00757 D29 3.14094 -0.00007 -0.00046 -0.00130 -0.00176 3.13918 D30 -0.94647 -0.00003 0.03083 -0.01619 0.01465 -0.93183 D31 1.20870 -0.00020 0.02424 -0.00891 0.01533 1.22403 D32 -3.02529 -0.00026 0.02566 -0.01136 0.01430 -3.01100 D33 -3.01760 -0.00003 0.03388 -0.01777 0.01612 -3.00148 D34 -0.86242 -0.00021 0.02729 -0.01048 0.01680 -0.84562 D35 1.18677 -0.00027 0.02870 -0.01293 0.01577 1.20254 D36 1.14440 0.00090 0.03242 -0.01226 0.02017 1.16457 D37 -2.98361 0.00073 0.02583 -0.00498 0.02085 -2.96276 D38 -0.93442 0.00067 0.02724 -0.00742 0.01982 -0.91460 D39 1.27557 0.00059 0.00902 -0.00698 0.00204 1.27761 D40 -0.80363 0.00047 0.00818 -0.00756 0.00062 -0.80301 D41 -2.91328 0.00032 0.00912 -0.01078 -0.00166 -2.91494 D42 -2.95331 -0.00049 0.00479 -0.00639 -0.00161 -2.95492 D43 1.25067 -0.00060 0.00395 -0.00697 -0.00303 1.24764 D44 -0.85899 -0.00075 0.00489 -0.01019 -0.00531 -0.86429 D45 -0.84595 0.00032 0.00667 -0.00530 0.00136 -0.84458 D46 -2.92515 0.00020 0.00583 -0.00588 -0.00006 -2.92521 D47 1.24838 0.00005 0.00677 -0.00911 -0.00234 1.24605 D48 -3.08244 0.00050 0.03180 0.03450 0.06630 -3.01614 D49 0.06399 0.00023 0.03245 0.02180 0.05425 0.11824 D50 1.14094 0.00086 0.03381 0.03070 0.06451 1.20545 D51 -1.99582 0.00058 0.03446 0.01800 0.05246 -1.94336 D52 -0.97438 0.00052 0.03182 0.03330 0.06512 -0.90926 D53 2.17204 0.00024 0.03248 0.02060 0.05307 2.22512 D54 1.11971 -0.00032 -0.00485 -0.00339 -0.00824 1.11146 D55 -0.98127 -0.00034 -0.00399 -0.00501 -0.00901 -0.99028 D56 -3.07412 -0.00032 -0.00616 -0.00124 -0.00740 -3.08152 D57 -1.05184 0.00011 0.00202 -0.01029 -0.00827 -1.06011 D58 3.13036 0.00009 0.00287 -0.01191 -0.00903 3.12133 D59 1.03752 0.00011 0.00070 -0.00813 -0.00743 1.03009 D60 -3.11806 0.00007 -0.00160 -0.00427 -0.00587 -3.12394 D61 1.06414 0.00005 -0.00075 -0.00589 -0.00664 1.05750 D62 -1.02871 0.00007 -0.00292 -0.00211 -0.00503 -1.03374 D63 1.86676 0.00001 -0.00163 0.00195 0.00033 1.86708 D64 -1.27716 -0.00002 0.00419 -0.00906 -0.00487 -1.28202 D65 -2.25067 -0.00003 -0.00822 0.01015 0.00193 -2.24874 D66 0.88861 -0.00006 -0.00240 -0.00086 -0.00326 0.88534 D67 -0.16662 -0.00003 -0.00283 0.00232 -0.00050 -0.16713 D68 2.97265 -0.00006 0.00299 -0.00869 -0.00570 2.96695 D69 0.00536 0.00029 0.00272 0.00096 0.00370 0.00905 D70 -3.14083 -0.00010 0.00107 -0.00654 -0.00544 3.13692 D71 -3.14086 0.00056 0.00209 0.01313 0.01522 -3.12564 D72 -0.00386 0.00017 0.00045 0.00563 0.00608 0.00222 D73 3.13829 0.00008 -0.00119 0.00635 0.00518 -3.13972 D74 0.00194 0.00029 0.00160 0.00785 0.00948 0.01142 D75 0.00127 -0.00017 -0.00058 -0.00565 -0.00623 -0.00496 D76 -3.13508 0.00004 0.00221 -0.00415 -0.00193 -3.13702 D77 3.14093 -0.00044 -0.00199 -0.00905 -0.01103 3.12989 D78 0.00013 -0.00035 -0.00111 -0.00772 -0.00883 -0.00870 D79 0.00386 -0.00006 -0.00037 -0.00165 -0.00201 0.00185 D80 -3.13694 0.00004 0.00051 -0.00032 0.00019 -3.13675 D81 0.00107 0.00007 0.00064 0.00182 0.00247 0.00354 D82 -3.14113 0.00011 0.00046 0.00289 0.00334 -3.13779 D83 3.13733 -0.00014 -0.00222 0.00032 -0.00188 3.13545 D84 -0.00488 -0.00010 -0.00241 0.00139 -0.00100 -0.00588 D85 0.00129 0.00017 0.00320 0.00042 0.00361 0.00490 D86 -3.12914 0.00010 0.00296 -0.00170 0.00125 -3.12789 D87 3.13789 0.00005 -0.00056 0.00209 0.00154 3.13943 D88 0.00745 -0.00003 -0.00080 -0.00002 -0.00082 0.00664 D89 -2.94932 -0.00008 -0.00183 -0.00002 -0.00185 -2.95117 D90 0.19331 -0.00009 -0.00187 -0.00045 -0.00232 0.19099 D91 0.19746 0.00005 0.00205 -0.00175 0.00030 0.19776 D92 -2.94310 0.00004 0.00201 -0.00218 -0.00016 -2.94326 D93 3.14142 -0.00001 -0.00078 0.00115 0.00037 -3.14140 D94 -0.00126 -0.00005 0.00042 -0.00260 -0.00218 -0.00344 D95 -0.00097 -0.00010 -0.00167 -0.00018 -0.00185 -0.00282 D96 3.13953 -0.00015 -0.00047 -0.00393 -0.00440 3.13513 D97 3.13941 -0.00000 0.00065 -0.00127 -0.00062 3.13878 D98 -0.00109 0.00005 -0.00056 0.00250 0.00194 0.00086 D99 -0.00159 -0.00004 0.00083 -0.00232 -0.00148 -0.00307 D100 3.14111 0.00001 -0.00038 0.00146 0.00109 -3.14099 D101 -3.13238 -0.00001 0.00076 -0.00166 -0.00091 -3.13329 D102 0.02251 -0.00001 0.00217 -0.00397 -0.00180 0.02071 D103 0.00818 0.00000 0.00079 -0.00123 -0.00044 0.00774 D104 -3.12011 0.00000 0.00221 -0.00354 -0.00134 -3.12145 D105 3.13424 0.00001 -0.00102 0.00202 0.00100 3.13523 D106 -0.00446 0.00001 -0.00177 0.00322 0.00145 -0.00301 D107 -0.00634 -0.00000 -0.00106 0.00160 0.00054 -0.00580 D108 3.13815 -0.00000 -0.00181 0.00280 0.00100 3.13914 D109 -0.00448 -0.00000 0.00002 -0.00009 -0.00007 -0.00455 D110 -3.13957 0.00001 0.00047 -0.00061 -0.00014 -3.13971 D111 3.12398 -0.00000 -0.00140 0.00223 0.00083 3.12481 D112 -0.01111 0.00001 -0.00094 0.00170 0.00075 -0.01036 D113 0.00084 0.00001 0.00052 -0.00064 -0.00013 0.00071 D114 -3.13855 -0.00001 -0.00013 0.00004 -0.00009 -3.13864 D115 3.13949 0.00001 0.00127 -0.00185 -0.00058 3.13892 D116 0.00010 -0.00001 0.00062 -0.00116 -0.00054 -0.00044 D117 -0.00113 0.00000 -0.00057 0.00105 0.00048 -0.00065 D118 -3.14002 0.00002 -0.00002 0.00060 0.00058 -3.13944 D119 3.13399 -0.00000 -0.00100 0.00155 0.00055 3.13454 D120 -0.00490 0.00001 -0.00045 0.00110 0.00065 -0.00425 D121 0.00294 -0.00001 0.00030 -0.00069 -0.00039 0.00256 D122 -3.14135 -0.00002 -0.00025 -0.00023 -0.00048 3.14135 D123 -3.14083 0.00001 0.00095 -0.00138 -0.00043 -3.14126 D124 -0.00195 -0.00001 0.00040 -0.00092 -0.00052 -0.00247 Item Value Threshold Converged? Maximum Force 0.001676 0.000002 NO RMS Force 0.000382 0.000001 NO Maximum Displacement 0.274886 0.000006 NO RMS Displacement 0.044818 0.000004 NO Predicted change in Energy=-1.616170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763304 -1.562834 2.604287 2 9 0 -3.558956 -0.876764 1.751912 3 9 0 -6.950163 -0.982745 -1.470685 4 8 0 -0.790632 0.308505 -1.226090 5 7 0 -2.205652 1.999568 0.781735 6 7 0 1.570802 -1.034828 0.231682 7 7 0 -1.976765 2.746264 -0.318992 8 7 0 -3.823755 3.467685 0.747809 9 7 0 8.706170 0.795025 -1.711331 10 6 0 -1.510122 -0.183728 -0.120547 11 6 0 -0.866112 -1.542006 0.284834 12 6 0 -1.396548 0.825098 1.047567 13 6 0 -2.980933 -0.403037 -0.489686 14 6 0 -0.783471 -2.496458 -0.909700 15 6 0 0.500863 -1.351742 0.892053 16 6 0 -3.939542 -0.745109 0.462087 17 6 0 -3.428200 -0.259997 -1.804557 18 6 0 2.672112 -0.934262 1.059716 19 6 0 -5.277042 -0.946155 0.169307 20 6 0 -4.761837 -0.454218 -2.152698 21 6 0 -3.315654 2.432462 1.397460 22 6 0 2.420779 -1.183374 2.381329 23 6 0 -5.660923 -0.794874 -1.154748 24 6 0 3.977453 -0.571973 0.475498 25 6 0 -2.971702 3.615954 -0.296862 26 6 0 5.160736 -0.675764 1.219866 27 6 0 4.039990 -0.114345 -0.848057 28 6 0 6.379260 -0.322941 0.662420 29 6 0 5.253564 0.239430 -1.417369 30 6 0 6.426075 0.136466 -0.660107 31 6 0 7.687633 0.501370 -1.244478 32 1 0 -1.514749 -1.975230 1.052363 33 1 0 -0.352304 1.131982 1.144335 34 1 0 -1.738313 0.395636 1.989226 35 1 0 -0.124529 -2.081611 -1.673198 36 1 0 -1.773538 -2.655520 -1.342570 37 1 0 -0.385742 -3.461028 -0.587679 38 1 0 -1.030272 1.244959 -1.340031 39 1 0 -2.704408 0.001365 -2.567286 40 1 0 -5.987074 -1.206804 0.944174 41 1 0 -5.105532 -0.345956 -3.174394 42 1 0 -3.697090 1.974936 2.299825 43 1 0 3.101394 -1.158270 3.219705 44 1 0 -3.078541 4.378764 -1.054838 45 1 0 5.136198 -1.045220 2.239030 46 1 0 3.124585 -0.037146 -1.422063 47 1 0 7.292270 -0.406376 1.241015 48 1 0 5.298515 0.595665 -2.440490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458606 0.000000 3 F 8.742967 4.679385 0.000000 4 O 4.537446 4.235207 6.298172 0.000000 5 N 4.982681 3.323547 6.039700 2.982170 0.000000 6 N 2.561268 5.352617 8.689512 3.083183 4.875625 7 N 5.884035 4.462993 6.321913 2.858743 1.349645 8 N 7.056468 4.466831 5.873880 4.803804 2.185126 9 N 9.342011 12.853880 15.758779 9.521628 11.257626 10 C 3.807245 2.860791 5.661744 1.407900 2.462653 11 C 2.834659 3.137878 6.356909 2.390184 3.818904 12 C 3.576389 2.840501 6.360230 2.409050 1.450757 13 C 4.993707 2.362899 4.129553 2.417850 2.826673 14 C 3.951236 4.172638 6.374490 2.822759 5.009771 15 C 1.745044 4.176972 7.825374 2.985115 4.309138 16 C 5.232061 1.351232 3.585514 3.725007 3.262178 17 C 6.221253 3.611921 3.610825 2.759453 3.645430 18 C 2.534630 6.269662 9.949545 4.331279 5.698878 19 C 6.541804 2.336937 2.343127 4.863042 4.299510 20 C 7.374626 4.107486 2.352287 4.148591 4.600657 21 C 5.835813 3.337036 5.753221 4.215441 1.341126 22 C 1.714912 6.020582 10.133746 5.054932 5.838980 23 C 7.482700 3.587986 1.340616 4.994223 4.847450 24 C 3.980490 7.649810 11.107166 5.138607 6.703535 25 C 7.013329 4.972611 6.193064 4.069367 2.088757 26 C 4.694776 8.738221 12.409962 6.509245 7.849396 27 C 4.975286 8.067535 11.041977 4.863808 6.792120 28 C 6.070184 10.013084 13.515139 7.441273 8.894323 29 C 6.291606 9.431370 12.264889 6.047617 7.973333 30 C 6.753581 10.322079 13.447431 7.240911 8.947444 31 C 8.186591 11.720213 14.714579 8.480479 10.209174 32 H 2.787125 2.423794 6.074086 3.306228 4.043465 33 H 3.261606 3.832340 7.405548 2.547384 2.078240 34 H 3.236046 2.233845 6.405802 3.353200 2.061320 35 H 4.399346 4.997832 6.916487 2.521161 5.197479 36 H 4.817386 3.990928 5.441694 3.124918 5.135099 37 H 3.887427 4.713958 7.072002 3.844591 5.916543 38 H 5.163164 4.522839 6.326520 0.973323 2.540245 39 H 6.420040 4.489637 4.494157 2.357048 3.931604 40 H 6.960628 2.580140 2.609461 5.831742 4.960480 41 H 8.325694 5.190582 2.590518 4.779389 5.437071 42 H 5.701195 2.907144 5.791987 4.863802 2.128284 43 H 2.451341 6.825974 11.093438 6.088053 6.639305 44 H 7.965648 5.977392 6.626323 4.672351 3.129777 45 H 4.418545 8.710417 12.643022 6.997638 8.080668 46 H 4.910688 7.446395 10.119144 3.935328 6.116891 47 H 6.769291 10.873426 14.509735 8.481213 9.808670 48 H 7.118780 9.909545 12.387978 6.215701 8.286506 6 7 8 9 10 6 N 0.000000 7 N 5.213936 0.000000 8 N 7.045584 2.251640 0.000000 9 N 7.618210 10.948563 13.045669 0.000000 10 C 3.215669 2.973549 4.409055 10.385622 0.000000 11 C 2.489700 4.470729 5.836009 10.053604 1.556920 12 C 3.595853 2.427965 3.600619 10.472694 1.547618 13 C 4.651648 3.309922 4.150208 11.811695 1.532203 14 C 2.996951 5.409161 6.896497 10.076197 2.549412 15 C 1.296647 4.939527 6.476882 8.872050 2.536469 16 C 5.522764 4.080718 4.224059 12.923226 2.560604 17 C 5.453132 3.653925 4.535046 12.180504 2.553572 18 C 1.381534 6.087624 7.853070 6.861412 4.409921 19 C 6.848702 4.976366 4.682808 14.216142 3.854218 20 C 6.791516 4.621924 4.967319 13.533019 3.844015 21 C 6.103981 2.199386 1.323594 12.524776 3.522605 22 C 2.316356 6.486307 7.955812 7.756936 4.765569 23 C 7.367334 5.177950 5.016405 14.465508 4.321137 24 C 2.462853 6.862552 8.789302 5.386248 5.533487 25 C 6.522536 1.321646 1.356213 12.096737 4.074910 26 C 3.740729 8.063639 9.905154 4.829620 6.821960 27 C 2.847809 6.683139 8.787276 4.831710 5.598020 28 C 4.879916 8.955799 10.884744 3.507000 7.929360 29 C 4.231529 7.730997 9.874581 3.509357 6.899873 30 C 5.073548 8.805403 10.869142 2.595689 7.960958 31 C 6.477235 9.964772 12.053228 1.158275 9.291463 32 H 3.328438 4.938277 5.920269 10.944382 2.141313 33 H 3.037489 2.717739 4.202822 9.503910 2.161380 34 H 4.010665 3.303056 3.915057 11.087870 2.199745 35 H 2.756533 5.345375 7.095085 9.287504 2.816478 36 H 4.036028 5.501662 6.787247 11.039317 2.769925 37 H 3.222711 6.413581 7.849238 10.101457 3.496160 38 H 3.799118 2.047508 4.135594 9.753901 1.938697 39 H 5.213956 3.621983 4.925258 11.470128 2.728939 40 H 7.593334 5.771041 5.154547 15.064874 4.714172 41 H 7.526575 5.244457 5.618762 13.935763 4.720092 42 H 6.409881 3.226866 2.157104 13.089018 3.911632 43 H 3.359498 7.318160 8.687198 7.716475 5.776945 44 H 7.251103 2.102483 2.152892 12.335054 4.914180 45 H 4.091650 8.456540 10.142525 5.633520 7.105162 46 H 2.478807 5.915058 8.079085 5.650687 4.816216 47 H 5.843705 9.914019 11.782088 3.486950 8.909855 48 H 4.867736 7.877533 10.081149 3.490491 7.235131 11 12 13 14 15 11 C 0.000000 12 C 2.542893 0.000000 13 C 2.523807 2.526210 0.000000 14 C 1.531248 3.903780 3.063930 0.000000 15 C 1.507824 2.891883 3.864214 2.491225 0.000000 16 C 3.180006 3.045514 1.393491 3.861323 4.502230 17 C 3.545898 3.666013 1.396207 3.577306 4.888879 18 C 3.672713 4.432774 5.885556 4.273185 2.217369 19 C 4.452493 4.355102 2.449768 4.874411 5.837041 20 C 4.722448 4.817002 2.437180 4.641464 6.145898 21 C 4.799436 2.527649 3.422486 6.002432 5.398281 22 C 3.915042 4.514960 6.166859 4.777266 2.435645 23 C 5.061701 5.065510 2.788941 5.171555 6.516678 24 C 4.943423 5.582021 7.027037 5.318722 3.587232 25 C 5.601467 3.475266 4.023624 6.521158 6.176587 26 C 6.160158 6.729060 8.323684 6.571420 4.720045 27 C 5.233688 5.833686 7.035989 5.379966 4.133347 28 C 7.356908 7.869531 9.431170 7.648558 5.972161 29 C 6.597078 7.116383 8.311456 6.647450 5.518462 30 C 7.542292 8.036404 9.424007 7.679331 6.303340 31 C 8.926407 9.374467 10.733405 8.992144 7.723242 32 H 1.094311 2.802826 2.645639 2.157809 2.115923 33 H 2.855338 1.092697 3.454851 4.191723 2.638262 34 H 2.723994 1.089937 2.885652 4.204724 3.044836 35 H 2.162176 4.179659 3.518147 1.090518 2.739404 36 H 2.170664 4.239054 2.694234 1.092204 3.444746 37 H 2.162101 4.697514 4.011974 1.091916 2.724842 38 H 3.230218 2.451748 2.691479 3.774162 3.750924 39 H 3.727723 3.931437 2.134579 3.560437 4.906290 40 H 5.174103 5.021180 3.426205 5.672526 6.489765 41 H 5.600846 5.740460 3.424154 5.332327 6.998518 42 H 4.944038 2.860554 3.734837 6.227648 5.538178 43 H 4.949931 5.374329 7.164123 5.825368 3.495448 44 H 6.461043 4.458446 4.816071 7.249627 7.031444 45 H 6.331935 6.898873 8.587555 6.860253 4.836800 46 H 4.593883 5.223331 6.187128 4.645818 3.737273 47 H 8.292353 8.777785 10.417967 8.614615 6.865763 48 H 7.071043 7.552685 8.564596 6.992502 6.157573 16 17 18 19 20 16 C 0.000000 17 C 2.373705 0.000000 18 C 6.641303 6.772923 0.000000 19 C 1.383851 2.790191 7.998876 0.000000 20 C 2.756426 1.391945 8.112560 2.428815 0.000000 21 C 3.370625 4.185082 6.877662 4.095174 4.798748 22 C 6.658021 7.251539 1.368169 8.012849 8.525200 23 C 2.362156 2.386084 8.623384 1.386857 1.385751 24 C 7.918899 7.754977 1.475289 9.267116 9.126689 25 C 4.531179 4.183841 7.375459 5.132712 4.818195 26 C 9.132037 9.115361 2.507133 10.493997 10.482400 27 C 8.110936 7.530602 2.486554 9.409252 8.904479 28 C 10.329377 10.113169 3.778161 11.683361 11.492004 29 C 9.434769 8.704732 3.765288 10.715261 10.066285 30 C 10.463389 9.928427 4.265733 11.782314 11.302482 31 C 11.817668 11.155945 5.703140 13.121620 12.519078 32 H 2.782309 3.842566 4.314334 3.999204 4.809311 33 H 4.105753 4.482711 3.663826 5.433450 5.729785 34 H 2.911849 4.204564 4.699412 4.199418 5.198026 35 H 4.571652 3.774887 4.075099 5.588602 4.937909 36 H 3.405588 2.947859 5.338306 4.181177 3.798943 37 H 4.594314 4.580823 4.295222 5.551795 5.535377 38 H 3.958769 2.868926 4.920918 5.011401 4.179977 39 H 3.355574 1.083485 6.552672 3.873652 2.147662 40 H 2.153592 3.872958 8.664245 1.082822 3.414411 41 H 3.839641 2.167322 8.874995 3.401468 1.083379 42 H 3.291613 4.681152 7.111120 3.945647 5.182609 43 H 7.572974 8.287683 2.213598 8.918975 9.549282 44 H 5.412620 4.711946 8.109845 5.889541 5.234166 45 H 9.252927 9.503477 2.734010 10.617397 10.844706 46 H 7.345279 6.567720 2.677456 8.599191 7.931168 47 H 11.263883 11.145645 4.653750 12.626461 12.522821 48 H 9.775701 8.791593 4.635742 11.001393 10.119078 21 22 23 24 25 21 C 0.000000 22 C 6.851929 0.000000 23 C 4.736006 8.829987 0.000000 24 C 7.941413 2.535594 9.777815 0.000000 25 C 2.095157 7.699682 5.236724 8.150216 0.000000 26 C 9.030049 3.018945 11.079769 1.401790 9.319649 27 C 8.101486 3.767440 9.729589 1.401832 7.961330 28 C 10.105636 4.400518 12.185681 2.421907 10.191938 29 C 9.282464 4.947641 10.966530 2.422763 8.961666 30 C 10.217948 5.199491 12.132913 2.790562 10.027811 31 C 11.479603 6.612458 13.411646 4.227981 11.145405 32 H 4.773897 4.228660 4.843071 5.697911 5.933334 33 H 3.246038 3.818510 6.097540 4.700809 3.886954 34 H 2.643265 4.465990 5.166116 5.991462 4.137377 35 H 6.323691 4.870791 5.707551 4.870539 6.516359 36 H 5.981091 5.798873 4.313820 6.381256 6.469968 37 H 6.874473 4.677528 5.937801 5.339892 7.540254 38 H 3.758589 5.626284 5.063416 5.628027 3.237124 39 H 4.690742 7.222183 3.371979 7.364408 4.276859 40 H 4.537203 8.529827 2.163685 9.995722 5.821652 41 H 5.641375 9.392160 2.142184 9.791496 5.341362 42 H 1.081243 6.885483 4.843818 8.289362 3.156249 43 H 7.575779 1.080159 9.800311 2.939710 8.487753 44 H 3.139757 8.543251 5.783183 8.754357 1.080658 45 H 9.178034 2.722652 11.320699 2.162567 9.689960 46 H 7.451534 4.034225 8.822174 2.148060 7.195550 47 H 10.982327 5.063148 13.178612 3.406090 11.130738 48 H 9.607684 5.890355 11.121871 3.407575 9.061665 26 27 28 29 30 26 C 0.000000 27 C 2.418174 0.000000 28 C 1.385651 2.792353 0.000000 29 C 2.793064 1.386374 2.430839 0.000000 30 C 2.407301 2.406581 1.400830 1.399582 0.000000 31 C 3.720732 3.720424 2.455116 2.454220 1.437420 32 H 6.802850 6.158703 8.074496 7.537530 8.393361 33 H 5.802350 4.981487 6.903839 6.227739 7.084736 34 H 7.024008 6.457480 8.256619 7.779180 8.587396 35 H 6.187103 4.679125 7.130729 5.863153 6.989752 36 H 7.653082 6.363900 8.713726 7.600427 8.688762 37 H 6.464389 5.554745 7.561453 6.795848 7.703769 38 H 6.969277 5.272315 7.833854 6.364249 7.568894 39 H 8.755655 6.961037 9.646201 8.044147 9.328520 40 H 11.163856 10.244393 12.401081 11.576719 12.588262 41 H 11.172043 9.439601 12.108762 10.523340 11.812380 42 H 9.308791 8.610265 10.463945 9.846000 10.706055 43 H 2.910852 4.303189 4.240505 5.299798 5.270938 44 H 9.930166 8.420467 10.700701 9.310719 10.415883 45 H 1.084341 3.405629 2.133679 3.877287 3.386024 46 H 3.396105 1.083240 3.875520 2.146874 3.392720 47 H 2.148594 3.876445 1.084122 3.411802 2.158526 48 H 3.877334 2.150311 3.411730 1.084297 2.156854 31 32 33 34 35 31 C 0.000000 32 H 9.802698 0.000000 33 H 8.410987 3.318811 0.000000 34 H 9.965766 2.559043 1.782433 0.000000 35 H 8.239264 3.061488 4.279901 4.706846 0.000000 36 H 9.974434 2.503092 4.748661 4.517926 1.777053 37 H 9.017282 2.484350 4.908843 4.831537 1.774647 38 H 8.750081 4.040778 2.577689 3.508080 3.463732 39 H 10.487819 4.292328 4.537270 4.674462 3.434233 40 H 13.953698 4.539149 6.104148 4.659605 6.479610 41 H 12.965632 5.780461 6.590060 6.208952 5.484202 42 H 12.014383 4.682156 3.637763 2.535245 6.708478 43 H 6.611878 5.164646 4.634700 5.229863 5.932928 44 H 11.444678 6.874516 4.776015 5.189204 7.130568 45 H 4.586567 6.819692 6.005183 7.028326 6.637385 46 H 4.598146 5.603783 4.476832 5.955835 3.847031 47 H 2.675442 8.947652 7.798423 9.096948 8.142969 48 H 2.673429 8.076515 6.713446 8.317412 6.096389 36 37 38 39 40 36 H 0.000000 37 H 1.773325 0.000000 38 H 3.970667 4.809134 0.000000 39 H 3.070096 4.613374 2.419796 0.000000 40 H 5.008179 6.229207 5.983195 4.956402 0.000000 41 H 4.448803 6.218616 4.743801 2.500922 4.298927 42 H 6.197437 6.989450 4.570923 5.345014 4.147926 43 H 6.842592 5.653228 6.605858 8.278971 9.369133 44 H 7.160096 8.302514 3.754660 4.646406 6.607131 45 H 7.947664 6.657194 7.488654 9.255869 11.199551 46 H 5.554621 4.974088 4.348949 5.940554 9.486280 47 H 9.691358 8.463266 8.868675 10.705278 13.306757 48 H 7.860634 7.224987 6.456480 8.025960 11.919285 41 42 43 44 45 41 H 0.000000 42 H 6.110428 0.000000 43 H 10.435420 7.542051 0.000000 44 H 5.560952 4.173099 9.333919 0.000000 45 H 11.605479 9.335524 2.261622 10.380323 0.000000 46 H 8.420265 8.027215 4.775298 7.623247 4.297255 47 H 13.160736 11.294146 4.695104 11.649988 2.460244 48 H 10.472319 10.261280 6.319924 9.295533 4.961528 46 47 48 46 H 0.000000 47 H 4.959628 0.000000 48 H 2.482663 4.304953 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901328 0.0616715 0.0597148 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.0464893403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-2792.chk" B after Tr= -0.002542 0.008334 0.005613 Rot= 1.000000 -0.000425 -0.000175 0.000464 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= 41649228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 941. Iteration 1 A^-1*A deviation from orthogonality is 4.26D-15 for 821 244. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88245730 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000321455 -0.000015043 -0.000032944 2 9 -0.000467630 -0.000963116 0.000276749 3 9 0.000168406 -0.000045015 0.000079875 4 8 -0.000000955 -0.000825829 0.000444421 5 7 0.000396509 0.000439306 -0.000456847 6 7 0.000254282 0.000156345 0.000240092 7 7 0.000614590 -0.000583447 -0.000276586 8 7 -0.000582976 0.000291520 0.000325386 9 7 -0.000509985 -0.000109049 0.000048841 10 6 -0.000112401 0.000003952 0.000023136 11 6 0.000017597 0.000674585 -0.000752843 12 6 0.000852202 0.000248585 0.000087648 13 6 0.000011873 0.000342768 -0.000525776 14 6 0.000066923 0.000220608 0.000157632 15 6 0.000532493 -0.000094917 0.000051475 16 6 -0.000095461 0.000061474 -0.000391571 17 6 0.000361418 -0.000430539 0.000480787 18 6 -0.000338742 -0.000005224 -0.000594720 19 6 -0.000136032 -0.000010506 -0.000168001 20 6 -0.000221844 -0.000110955 0.000189327 21 6 0.000082743 0.001259792 -0.001146809 22 6 0.000015109 -0.000066348 0.000156465 23 6 -0.000074419 0.000109067 -0.000106356 24 6 -0.000006524 0.000134613 -0.000341125 25 6 -0.000467720 -0.001152395 0.001730867 26 6 -0.000282947 0.000165811 -0.000487764 27 6 -0.000289788 -0.000338776 0.000840926 28 6 -0.000240979 0.000154594 -0.000528043 29 6 0.000352425 -0.000118609 0.000572933 30 6 -0.000059196 -0.000037590 0.000009454 31 6 0.000983948 0.000185366 -0.000020710 32 1 -0.000543665 -0.000113803 0.000391384 33 1 0.000032989 0.000049603 -0.000231837 34 1 0.000438697 0.000347853 -0.000281798 35 1 0.000029191 0.000124135 0.000072954 36 1 -0.000125310 0.000041441 0.000019895 37 1 0.000085744 -0.000052259 -0.000004037 38 1 -0.000192478 0.000012002 0.000148921 39 1 0.000282071 0.000101392 0.000041266 40 1 0.000034640 0.000038299 -0.000105136 41 1 0.000002638 0.000018506 0.000140532 42 1 -0.000180784 0.000061141 -0.000136473 43 1 -0.000151139 0.000043808 -0.000112031 44 1 -0.000046193 -0.000082588 0.000176225 45 1 -0.000040838 -0.000079000 0.000050484 46 1 -0.000317679 -0.000088940 0.000027940 47 1 0.000075984 0.000064672 -0.000185208 48 1 0.000114669 -0.000027292 0.000101000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730867 RMS 0.000378880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002322328 RMS 0.000406539 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= -3.60D-05 DEPred=-1.62D-04 R= 2.23D-01 Trust test= 2.23D-01 RLast= 1.61D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00229 0.00266 0.00356 0.00674 0.00709 Eigenvalues --- 0.01038 0.01099 0.01236 0.01453 0.01553 Eigenvalues --- 0.01576 0.01618 0.01698 0.01728 0.01788 Eigenvalues --- 0.01998 0.02088 0.02102 0.02149 0.02154 Eigenvalues --- 0.02174 0.02183 0.02185 0.02191 0.02202 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02302 0.02373 0.02474 Eigenvalues --- 0.02519 0.02565 0.02655 0.03855 0.04476 Eigenvalues --- 0.04774 0.05206 0.05428 0.05640 0.05706 Eigenvalues --- 0.05784 0.06400 0.07264 0.09058 0.12619 Eigenvalues --- 0.13494 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 0.16109 0.16824 Eigenvalues --- 0.16879 0.18101 0.18938 0.21422 0.22045 Eigenvalues --- 0.22278 0.22496 0.23306 0.23636 0.23840 Eigenvalues --- 0.23868 0.24328 0.24629 0.24716 0.24854 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26288 0.27153 0.28993 0.29146 0.29317 Eigenvalues --- 0.29709 0.31234 0.32016 0.32730 0.34308 Eigenvalues --- 0.34453 0.34524 0.34572 0.34778 0.35198 Eigenvalues --- 0.35286 0.35366 0.35471 0.35482 0.35543 Eigenvalues --- 0.35606 0.35673 0.35745 0.35854 0.36004 Eigenvalues --- 0.36116 0.38045 0.39834 0.41865 0.42455 Eigenvalues --- 0.42775 0.43106 0.44714 0.45624 0.46061 Eigenvalues --- 0.46715 0.46897 0.47359 0.47382 0.47686 Eigenvalues --- 0.47753 0.48195 0.48510 0.49795 0.51997 Eigenvalues --- 0.52704 0.53097 0.55261 0.56402 0.60015 Eigenvalues --- 0.61275 0.65182 1.29318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.02451867D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58772 0.37043 0.04185 Iteration 1 RMS(Cart)= 0.02255531 RMS(Int)= 0.00017173 Iteration 2 RMS(Cart)= 0.00035610 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00020 0.00106 -0.00174 -0.00068 3.29697 R2 3.24071 0.00008 0.00093 -0.00117 -0.00025 3.24047 R3 2.55346 0.00023 0.00088 -0.00107 -0.00019 2.55327 R4 2.53340 -0.00017 -0.00121 0.00157 0.00036 2.53375 R5 2.66055 -0.00085 -0.00090 0.00038 -0.00052 2.66003 R6 1.83931 0.00004 -0.00002 0.00007 0.00005 1.83936 R7 2.55046 -0.00098 -0.00003 -0.00079 -0.00082 2.54964 R8 2.74153 0.00026 -0.00068 0.00123 0.00055 2.74208 R9 2.53436 0.00055 0.00075 -0.00056 0.00019 2.53455 R10 2.45031 -0.00038 -0.00104 0.00120 0.00016 2.45047 R11 2.61072 -0.00080 -0.00041 -0.00019 -0.00059 2.61013 R12 2.49755 0.00046 0.00011 0.00021 0.00032 2.49787 R13 2.50123 -0.00109 -0.00113 0.00070 -0.00042 2.50081 R14 2.56287 -0.00071 -0.00041 -0.00007 -0.00048 2.56240 R15 2.18882 -0.00050 -0.00024 0.00017 -0.00007 2.18875 R16 2.94215 -0.00107 0.00045 -0.00239 -0.00194 2.94021 R17 2.92457 0.00048 0.00058 -0.00050 0.00008 2.92465 R18 2.89544 0.00028 -0.00020 0.00065 0.00045 2.89590 R19 2.89364 -0.00040 -0.00014 -0.00034 -0.00048 2.89316 R20 2.84937 -0.00029 -0.00015 -0.00028 -0.00043 2.84895 R21 2.06795 0.00064 0.00067 -0.00031 0.00037 2.06831 R22 2.06490 0.00003 0.00010 -0.00010 0.00000 2.06490 R23 2.05968 -0.00052 -0.00013 -0.00024 -0.00037 2.05931 R24 2.63332 0.00073 -0.00032 0.00107 0.00075 2.63406 R25 2.63845 -0.00064 -0.00023 -0.00023 -0.00046 2.63799 R26 2.06078 0.00001 -0.00018 0.00032 0.00014 2.06092 R27 2.06397 0.00010 0.00014 -0.00011 0.00003 2.06400 R28 2.06342 0.00008 0.00004 0.00004 0.00008 2.06351 R29 2.61510 0.00016 -0.00016 0.00039 0.00022 2.61532 R30 2.63040 0.00006 -0.00021 0.00034 0.00013 2.63052 R31 2.04749 0.00018 0.00015 -0.00004 0.00011 2.04760 R32 2.58546 0.00022 -0.00014 0.00040 0.00026 2.58572 R33 2.78789 -0.00026 -0.00002 -0.00032 -0.00034 2.78755 R34 2.62078 -0.00035 0.00016 -0.00055 -0.00039 2.62039 R35 2.04624 -0.00011 -0.00007 -0.00004 -0.00011 2.04613 R36 2.61869 -0.00043 0.00007 -0.00051 -0.00043 2.61826 R37 2.04729 -0.00013 -0.00002 -0.00014 -0.00016 2.04713 R38 2.04325 -0.00008 0.00006 -0.00019 -0.00013 2.04312 R39 2.04120 -0.00018 -0.00012 -0.00006 -0.00018 2.04103 R40 2.64900 -0.00036 -0.00053 0.00038 -0.00014 2.64886 R41 2.64908 -0.00100 -0.00028 -0.00060 -0.00088 2.64820 R42 2.04215 -0.00017 -0.00004 -0.00018 -0.00022 2.04193 R43 2.61850 0.00022 -0.00009 0.00033 0.00025 2.61875 R44 2.04911 0.00008 0.00025 -0.00027 -0.00001 2.04909 R45 2.61987 0.00043 -0.00000 0.00041 0.00040 2.62027 R46 2.04703 0.00025 0.00016 0.00009 0.00025 2.04728 R47 2.64719 -0.00067 -0.00029 -0.00024 -0.00053 2.64666 R48 2.04869 -0.00004 0.00007 -0.00015 -0.00008 2.04862 R49 2.64483 -0.00032 -0.00024 0.00004 -0.00021 2.64462 R50 2.04902 -0.00010 0.00008 -0.00024 -0.00016 2.04886 R51 2.71633 0.00042 0.00031 0.00004 0.00034 2.71667 A1 1.56182 -0.00035 -0.00053 0.00023 -0.00031 1.56151 A2 1.87809 -0.00043 0.00039 -0.00174 -0.00135 1.87674 A3 2.09757 0.00027 -0.00025 0.00068 0.00043 2.09801 A4 1.91369 -0.00015 -0.00045 0.00039 -0.00007 1.91363 A5 2.26371 -0.00013 0.00076 -0.00130 -0.00054 2.26317 A6 1.95016 -0.00006 0.00072 -0.00130 -0.00058 1.94958 A7 1.79542 -0.00090 0.00010 -0.00189 -0.00179 1.79363 A8 1.79508 -0.00116 0.00037 -0.00318 -0.00281 1.79226 A9 1.87348 0.00033 0.00101 -0.00357 -0.00255 1.87093 A10 1.90422 -0.00065 -0.00028 -0.00176 -0.00204 1.90218 A11 1.92989 -0.00044 -0.00122 0.00035 -0.00087 1.92902 A12 1.91964 -0.00011 0.00023 0.00048 0.00071 1.92034 A13 1.91233 -0.00071 -0.00229 0.00316 0.00086 1.91319 A14 1.92366 0.00154 0.00250 0.00120 0.00370 1.92736 A15 1.94228 -0.00010 -0.00088 0.00063 -0.00026 1.94202 A16 1.94956 0.00003 0.00020 -0.00100 -0.00079 1.94877 A17 1.85753 -0.00006 -0.00064 0.00107 0.00043 1.85796 A18 1.92184 -0.00005 -0.00020 -0.00026 -0.00046 1.92138 A19 1.90962 0.00011 0.00092 -0.00029 0.00063 1.91025 A20 1.88060 0.00008 0.00067 -0.00012 0.00054 1.88114 A21 1.92675 0.00054 0.00095 -0.00054 0.00041 1.92716 A22 1.89847 -0.00001 -0.00005 0.00034 0.00028 1.89875 A23 1.87802 -0.00035 0.00051 -0.00128 -0.00077 1.87726 A24 1.89658 -0.00040 -0.00167 0.00125 -0.00042 1.89615 A25 1.95222 0.00018 0.00036 0.00025 0.00061 1.95283 A26 1.91114 0.00004 -0.00010 -0.00003 -0.00012 1.91102 A27 2.13051 0.00232 0.00148 0.00108 0.00257 2.13307 A28 2.11733 -0.00200 -0.00139 -0.00076 -0.00215 2.11518 A29 2.03533 -0.00032 -0.00008 -0.00032 -0.00040 2.03492 A30 1.91948 -0.00021 -0.00180 0.00192 0.00013 1.91961 A31 1.92947 -0.00009 -0.00004 -0.00012 -0.00015 1.92931 A32 1.91794 0.00008 0.00040 -0.00029 0.00011 1.91805 A33 1.90251 0.00013 0.00065 -0.00073 -0.00008 1.90243 A34 1.89909 0.00005 0.00035 -0.00046 -0.00012 1.89897 A35 1.89486 0.00005 0.00047 -0.00036 0.00011 1.89497 A36 1.98798 0.00038 -0.00008 0.00074 0.00067 1.98864 A37 2.11323 -0.00003 0.00071 -0.00109 -0.00038 2.11284 A38 2.18196 -0.00035 -0.00062 0.00034 -0.00028 2.18168 A39 2.07388 0.00102 0.00021 0.00119 0.00140 2.07529 A40 2.04882 -0.00082 -0.00018 -0.00098 -0.00116 2.04766 A41 2.16041 -0.00019 -0.00000 -0.00020 -0.00021 2.16020 A42 2.12724 0.00033 0.00002 0.00045 0.00047 2.12771 A43 2.06425 -0.00041 -0.00164 0.00161 -0.00002 2.06422 A44 2.09166 0.00007 0.00162 -0.00206 -0.00044 2.09122 A45 2.00344 0.00003 -0.00028 0.00045 0.00017 2.00360 A46 2.07815 -0.00050 -0.00077 0.00016 -0.00061 2.07754 A47 2.20158 0.00047 0.00105 -0.00062 0.00043 2.20201 A48 2.04167 0.00021 0.00041 -0.00019 0.00022 2.04189 A49 2.11453 -0.00006 0.00020 -0.00034 -0.00014 2.11438 A50 2.12698 -0.00015 -0.00061 0.00053 -0.00007 2.12691 A51 2.06668 0.00007 0.00041 -0.00052 -0.00011 2.06657 A52 2.12455 -0.00000 0.00046 -0.00057 -0.00011 2.12444 A53 2.09195 -0.00007 -0.00087 0.00109 0.00023 2.09218 A54 1.92287 0.00089 0.00013 0.00162 0.00176 1.92462 A55 2.13951 -0.00027 -0.00012 -0.00018 -0.00030 2.13921 A56 2.22076 -0.00063 0.00001 -0.00147 -0.00146 2.21930 A57 1.92136 0.00000 0.00018 -0.00013 0.00005 1.92140 A58 2.10975 -0.00004 0.00061 -0.00103 -0.00042 2.10933 A59 2.25205 0.00003 -0.00080 0.00118 0.00037 2.25242 A60 2.06678 -0.00001 0.00028 -0.00037 -0.00009 2.06669 A61 2.08137 0.00012 0.00047 -0.00042 0.00005 2.08143 A62 2.13503 -0.00011 -0.00075 0.00079 0.00004 2.13506 A63 2.11580 0.00057 0.00069 0.00011 0.00079 2.11659 A64 2.08694 -0.00043 -0.00077 0.00029 -0.00049 2.08645 A65 2.08045 -0.00014 0.00009 -0.00039 -0.00031 2.08014 A66 1.99754 0.00132 -0.00013 0.00300 0.00287 2.00042 A67 2.12607 -0.00057 0.00019 -0.00143 -0.00123 2.12483 A68 2.15956 -0.00075 -0.00006 -0.00157 -0.00164 2.15793 A69 2.10579 0.00015 0.00003 0.00020 0.00023 2.10602 A70 2.10043 -0.00012 -0.00048 0.00042 -0.00006 2.10038 A71 2.07690 -0.00003 0.00044 -0.00062 -0.00018 2.07672 A72 2.10606 -0.00006 -0.00053 0.00061 0.00008 2.10614 A73 2.07816 -0.00019 -0.00103 0.00089 -0.00014 2.07802 A74 2.09896 0.00025 0.00156 -0.00150 0.00006 2.09902 A75 2.08599 0.00018 0.00043 -0.00028 0.00016 2.08615 A76 2.10167 0.00012 0.00065 -0.00050 0.00015 2.10182 A77 2.09551 -0.00030 -0.00108 0.00078 -0.00031 2.09520 A78 2.08562 0.00035 0.00089 -0.00056 0.00033 2.08595 A79 2.10320 -0.00005 0.00021 -0.00029 -0.00009 2.10311 A80 2.09437 -0.00030 -0.00110 0.00086 -0.00024 2.09413 A81 2.10244 -0.00048 -0.00091 0.00042 -0.00049 2.10195 A82 2.09025 0.00011 0.00015 0.00003 0.00018 2.09042 A83 2.09050 0.00037 0.00076 -0.00045 0.00031 2.09081 A84 3.13775 0.00036 0.00235 0.00407 0.00643 3.14418 A85 3.14084 0.00005 0.00058 0.00002 0.00060 3.14144 D1 0.00668 -0.00001 -0.00098 0.00141 0.00043 0.00710 D2 3.14154 0.00005 0.00131 0.00000 0.00131 -3.14033 D3 -0.00622 -0.00000 0.00122 -0.00234 -0.00113 -0.00735 D4 3.12740 -0.00003 0.00034 -0.00140 -0.00105 3.12635 D5 -2.89152 -0.00023 0.00198 -0.00256 -0.00058 -2.89211 D6 -0.81194 -0.00053 0.00268 -0.00499 -0.00231 -0.81425 D7 1.30647 0.00067 0.00483 -0.00442 0.00041 1.30689 D8 3.03042 -0.00002 -0.00044 0.00074 0.00029 3.03071 D9 0.01323 0.00002 -0.00094 0.00258 0.00163 0.01486 D10 -1.02920 0.00025 -0.00071 0.00483 0.00412 -1.02508 D11 1.05028 0.00007 -0.00222 0.00624 0.00402 1.05430 D12 3.11916 -0.00008 -0.00208 0.00568 0.00360 3.12276 D13 1.95992 0.00020 -0.00022 0.00276 0.00254 1.96246 D14 -2.24379 0.00003 -0.00172 0.00417 0.00244 -2.24134 D15 -0.17491 -0.00013 -0.00158 0.00360 0.00202 -0.17289 D16 -0.01908 -0.00004 0.00117 -0.00309 -0.00193 -0.02101 D17 3.13237 -0.00009 -0.00118 0.00002 -0.00116 3.13121 D18 -3.02081 -0.00003 0.00071 -0.00123 -0.00052 -3.02133 D19 0.13064 -0.00008 -0.00163 0.00189 0.00025 0.13089 D20 -0.00507 0.00003 0.00045 -0.00004 0.00041 -0.00466 D21 -3.13963 -0.00004 -0.00195 0.00144 -0.00051 -3.14014 D22 0.00008 -0.00003 0.00054 -0.00188 -0.00134 -0.00126 D23 -3.13499 0.00000 -0.00001 0.00020 0.00019 -3.13480 D24 -0.00341 -0.00002 0.00043 -0.00132 -0.00089 -0.00430 D25 3.13314 -0.00002 -0.00002 -0.00054 -0.00056 3.13258 D26 0.01571 0.00001 -0.00083 0.00208 0.00125 0.01696 D27 -3.13631 0.00007 0.00165 -0.00121 0.00044 -3.13587 D28 -0.00757 0.00000 0.00023 -0.00042 -0.00019 -0.00776 D29 3.13918 0.00000 0.00069 -0.00122 -0.00053 3.13865 D30 -0.93183 0.00009 -0.00381 0.01162 0.00781 -0.92402 D31 1.22403 -0.00002 -0.00457 0.01101 0.00644 1.23047 D32 -3.01100 0.00005 -0.00404 0.01097 0.00693 -3.00407 D33 -3.00148 0.00074 -0.00419 0.01554 0.01135 -2.99013 D34 -0.84562 0.00063 -0.00495 0.01493 0.00998 -0.83564 D35 1.20254 0.00070 -0.00442 0.01489 0.01047 1.21301 D36 1.16457 -0.00064 -0.00597 0.01172 0.00575 1.17032 D37 -2.96276 -0.00075 -0.00673 0.01111 0.00438 -2.95838 D38 -0.91460 -0.00068 -0.00620 0.01106 0.00487 -0.90974 D39 1.27761 0.00020 -0.00019 0.02696 0.02677 1.30439 D40 -0.80301 0.00014 0.00034 0.02610 0.02644 -0.77657 D41 -2.91494 0.00024 0.00134 0.02514 0.02649 -2.88846 D42 -2.95492 0.00015 0.00101 0.02188 0.02289 -2.93203 D43 1.24764 0.00009 0.00153 0.02102 0.02256 1.27020 D44 -0.86429 0.00019 0.00254 0.02006 0.02260 -0.84169 D45 -0.84458 0.00019 -0.00008 0.02690 0.02682 -0.81776 D46 -2.92521 0.00013 0.00045 0.02604 0.02649 -2.89871 D47 1.24605 0.00023 0.00145 0.02508 0.02654 1.27258 D48 -3.01614 -0.00069 -0.02503 -0.00696 -0.03200 -3.04814 D49 0.11824 -0.00039 -0.02002 -0.00756 -0.02758 0.09066 D50 1.20545 -0.00040 -0.02415 -0.00474 -0.02888 1.17657 D51 -1.94336 -0.00010 -0.01913 -0.00533 -0.02446 -1.96782 D52 -0.90926 -0.00079 -0.02454 -0.00814 -0.03269 -0.94195 D53 2.22512 -0.00049 -0.01953 -0.00874 -0.02827 2.19684 D54 1.11146 -0.00002 0.00305 -0.00747 -0.00442 1.10704 D55 -0.99028 0.00002 0.00343 -0.00773 -0.00430 -0.99459 D56 -3.08152 -0.00004 0.00261 -0.00702 -0.00442 -3.08594 D57 -1.06011 0.00005 0.00356 -0.00644 -0.00288 -1.06299 D58 3.12133 0.00009 0.00393 -0.00670 -0.00277 3.11856 D59 1.03009 0.00003 0.00311 -0.00599 -0.00288 1.02721 D60 -3.12394 -0.00008 0.00231 -0.00596 -0.00365 -3.12759 D61 1.05750 -0.00004 0.00268 -0.00622 -0.00354 1.05396 D62 -1.03374 -0.00010 0.00186 -0.00551 -0.00365 -1.03739 D63 1.86708 0.00001 -0.00025 -0.00057 -0.00082 1.86626 D64 -1.28202 0.00008 0.00231 -0.00215 0.00016 -1.28186 D65 -2.24874 -0.00014 -0.00139 -0.00067 -0.00206 -2.25080 D66 0.88534 -0.00007 0.00117 -0.00224 -0.00107 0.88427 D67 -0.16713 0.00001 0.00000 -0.00124 -0.00123 -0.16836 D68 2.96695 0.00008 0.00256 -0.00281 -0.00024 2.96671 D69 0.00905 -0.00035 -0.00133 -0.00140 -0.00273 0.00633 D70 3.13692 0.00008 0.00232 -0.00091 0.00141 3.13832 D71 -3.12564 -0.00063 -0.00612 -0.00082 -0.00695 -3.13259 D72 0.00222 -0.00020 -0.00247 -0.00034 -0.00281 -0.00059 D73 -3.13972 -0.00005 -0.00222 0.00149 -0.00073 -3.14045 D74 0.01142 -0.00018 -0.00379 0.00219 -0.00160 0.00981 D75 -0.00496 0.00025 0.00253 0.00093 0.00346 -0.00150 D76 -3.13702 0.00012 0.00096 0.00163 0.00259 -3.13443 D77 3.12989 0.00046 0.00441 0.00012 0.00452 3.13441 D78 -0.00870 0.00037 0.00356 -0.00012 0.00344 -0.00526 D79 0.00185 0.00003 0.00080 -0.00038 0.00043 0.00228 D80 -3.13675 -0.00007 -0.00004 -0.00061 -0.00065 -3.13740 D81 0.00354 -0.00012 -0.00097 -0.00079 -0.00176 0.00178 D82 -3.13779 -0.00010 -0.00135 0.00025 -0.00109 -3.13888 D83 3.13545 0.00001 0.00061 -0.00148 -0.00087 3.13457 D84 -0.00588 0.00002 0.00024 -0.00044 -0.00020 -0.00609 D85 0.00490 0.00002 -0.00126 0.00289 0.00163 0.00654 D86 -3.12789 0.00005 -0.00030 0.00186 0.00155 -3.12633 D87 3.13943 -0.00002 -0.00068 0.00065 -0.00003 3.13940 D88 0.00664 0.00002 0.00028 -0.00039 -0.00011 0.00653 D89 -2.95117 -0.00001 0.00063 -0.00171 -0.00108 -2.95225 D90 0.19099 -0.00004 0.00082 -0.00249 -0.00167 0.18932 D91 0.19776 0.00002 0.00002 0.00062 0.00064 0.19840 D92 -2.94326 -0.00000 0.00021 -0.00016 0.00005 -2.94321 D93 -3.14140 -0.00004 -0.00021 -0.00047 -0.00068 3.14110 D94 -0.00344 0.00011 0.00093 0.00054 0.00147 -0.00197 D95 -0.00282 0.00006 0.00064 -0.00024 0.00040 -0.00242 D96 3.13513 0.00021 0.00178 0.00078 0.00256 3.13769 D97 3.13878 0.00009 0.00030 0.00105 0.00135 3.14013 D98 0.00086 -0.00007 -0.00084 0.00002 -0.00082 0.00004 D99 -0.00307 0.00007 0.00067 0.00002 0.00069 -0.00238 D100 -3.14099 -0.00008 -0.00048 -0.00100 -0.00148 3.14072 D101 -3.13329 -0.00001 0.00043 -0.00082 -0.00039 -3.13367 D102 0.02071 0.00001 0.00090 -0.00105 -0.00015 0.02056 D103 0.00774 0.00001 0.00024 -0.00004 0.00020 0.00794 D104 -3.12145 0.00004 0.00071 -0.00028 0.00043 -3.12102 D105 3.13523 0.00001 -0.00048 0.00080 0.00031 3.13555 D106 -0.00301 -0.00001 -0.00073 0.00091 0.00018 -0.00283 D107 -0.00580 -0.00002 -0.00030 0.00004 -0.00026 -0.00606 D108 3.13914 -0.00003 -0.00054 0.00015 -0.00040 3.13875 D109 -0.00455 -0.00000 0.00003 -0.00009 -0.00006 -0.00460 D110 -3.13971 0.00001 0.00009 0.00004 0.00013 -3.13958 D111 3.12481 -0.00002 -0.00044 0.00015 -0.00029 3.12452 D112 -0.01036 -0.00001 -0.00038 0.00028 -0.00010 -0.01046 D113 0.00071 0.00001 0.00009 0.00009 0.00018 0.00090 D114 -3.13864 -0.00001 0.00003 -0.00015 -0.00012 -3.13876 D115 3.13892 0.00002 0.00033 -0.00001 0.00032 3.13924 D116 -0.00044 0.00001 0.00027 -0.00025 0.00002 -0.00042 D117 -0.00065 -0.00001 -0.00024 0.00022 -0.00002 -0.00067 D118 -3.13944 0.00001 -0.00024 0.00052 0.00028 -3.13916 D119 3.13454 -0.00001 -0.00030 0.00009 -0.00021 3.13433 D120 -0.00425 -0.00000 -0.00030 0.00039 0.00009 -0.00416 D121 0.00256 0.00000 0.00018 -0.00022 -0.00004 0.00251 D122 3.14135 -0.00001 0.00018 -0.00052 -0.00034 3.14101 D123 -3.14126 0.00002 0.00024 0.00001 0.00026 -3.14100 D124 -0.00247 0.00000 0.00024 -0.00028 -0.00004 -0.00251 Item Value Threshold Converged? Maximum Force 0.002322 0.000002 NO RMS Force 0.000407 0.000001 NO Maximum Displacement 0.147176 0.000006 NO RMS Displacement 0.022533 0.000004 NO Predicted change in Energy=-1.023942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758894 -1.548265 2.608456 2 9 0 -3.548216 -0.923724 1.741048 3 9 0 -6.948248 -0.969424 -1.472439 4 8 0 -0.785651 0.297157 -1.238174 5 7 0 -2.208172 2.001152 0.774331 6 7 0 1.572249 -1.034657 0.234387 7 7 0 -2.016212 2.739572 -0.338440 8 7 0 -3.845867 3.449639 0.769310 9 7 0 8.707882 0.776182 -1.716700 10 6 0 -1.504885 -0.180915 -0.126617 11 6 0 -0.865209 -1.537820 0.286210 12 6 0 -1.378814 0.838483 1.031048 13 6 0 -2.977535 -0.396278 -0.491720 14 6 0 -0.781008 -2.497070 -0.904038 15 6 0 0.500784 -1.346652 0.894791 16 6 0 -3.932371 -0.761258 0.455907 17 6 0 -3.429147 -0.230820 -1.802210 18 6 0 2.671636 -0.931126 1.064086 19 6 0 -5.270212 -0.960347 0.162793 20 6 0 -4.763443 -0.421224 -2.150201 21 6 0 -3.308328 2.425988 1.413124 22 6 0 2.416964 -1.171193 2.386875 23 6 0 -5.658558 -0.783250 -1.156532 24 6 0 3.978139 -0.573454 0.480081 25 6 0 -3.021223 3.597144 -0.296916 26 6 0 5.160498 -0.673001 1.226353 27 6 0 4.042814 -0.125088 -0.846046 28 6 0 6.380104 -0.324748 0.668075 29 6 0 5.257546 0.224136 -1.416217 30 6 0 6.429159 0.125648 -0.657172 31 6 0 7.691916 0.485465 -1.242556 32 1 0 -1.516364 -1.966525 1.054422 33 1 0 -0.336494 1.158535 1.102656 34 1 0 -1.694805 0.413021 1.983236 35 1 0 -0.122493 -2.084625 -1.669310 36 1 0 -1.770832 -2.659186 -1.336368 37 1 0 -0.381964 -3.459776 -0.577941 38 1 0 -1.021573 1.233682 -1.359289 39 1 0 -2.708347 0.046219 -2.562317 40 1 0 -5.976908 -1.239913 0.934027 41 1 0 -5.110143 -0.294401 -3.168653 42 1 0 -3.661843 1.971748 2.328344 43 1 0 3.095223 -1.140938 3.226867 44 1 0 -3.156423 4.351821 -1.058330 45 1 0 5.134604 -1.035808 2.247861 46 1 0 3.128099 -0.051440 -1.421865 47 1 0 7.292376 -0.405027 1.248199 48 1 0 5.303997 0.573179 -2.441656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437753 0.000000 3 F 8.740069 4.678547 0.000000 4 O 4.537374 4.242414 6.295769 0.000000 5 N 4.976530 3.359339 6.028318 2.996221 0.000000 6 N 2.561551 5.338679 8.690016 3.082508 4.878448 7 N 5.896690 4.482303 6.274359 2.879096 1.349212 8 N 7.040264 4.489897 5.846223 4.830430 2.186363 9 N 9.343256 12.847476 15.755037 9.517648 11.263482 10 C 3.804597 2.866206 5.662437 1.407625 2.463278 11 C 2.833839 3.113229 6.357617 2.386885 3.816561 12 C 3.571354 2.883710 6.368247 2.407123 1.451047 13 C 4.989896 2.364134 4.129996 2.417105 2.818239 14 C 3.950840 4.138760 6.379000 2.814138 5.008764 15 C 1.744682 4.158055 7.825226 2.984387 4.308218 16 C 5.221188 1.351131 3.585717 3.727197 3.271874 17 C 6.223288 3.612335 3.610866 2.754081 3.620917 18 C 2.534663 6.256588 9.948748 4.331503 5.700415 19 C 6.532766 2.336129 2.343047 4.863672 4.303549 20 C 7.376397 4.107444 2.352288 4.143753 4.577139 21 C 5.810834 3.374263 5.753635 4.233816 1.341225 22 C 1.714782 6.005140 10.131249 5.055074 5.835747 23 C 7.479577 3.587373 1.340805 4.991910 4.835937 24 C 3.980423 7.639289 11.106532 5.138488 6.707132 25 C 7.014678 4.986910 6.136523 4.095566 2.087059 26 C 4.695787 8.727513 12.409395 6.509362 7.851925 27 C 4.974248 8.059442 11.041228 4.862729 6.798628 28 C 6.071249 10.004078 13.514524 7.441008 8.898291 29 C 6.291046 9.424827 12.264141 6.046261 7.980804 30 C 6.754126 10.315069 13.446890 7.240198 8.953782 31 C 8.187377 11.714448 14.714073 8.479660 10.216501 32 H 2.786891 2.384809 6.073270 3.303664 4.037265 33 H 3.285433 3.880530 7.407741 2.534404 2.078697 34 H 3.202840 2.297972 6.438284 3.349249 2.060863 35 H 4.400432 4.971299 6.919058 2.509690 5.197597 36 H 4.816149 3.954922 5.447885 3.117722 5.134692 37 H 3.886973 4.672731 7.079411 3.835807 5.914846 38 H 5.162585 4.544272 6.323919 0.973348 2.559172 39 H 6.426588 4.490559 4.494010 2.347995 3.899379 40 H 6.947649 2.578721 2.609166 5.833540 4.973266 41 H 8.330232 5.190456 2.590643 4.772622 5.407229 42 H 5.657903 2.956617 5.822104 4.878194 2.128139 43 H 2.450873 6.811030 11.089825 6.088177 6.634279 44 H 7.974085 5.985098 6.547142 4.700340 3.127854 45 H 4.420348 8.698322 12.642799 6.998476 8.081509 46 H 4.908879 7.438957 10.118202 3.933535 6.124720 47 H 6.770796 10.864179 14.509163 8.481135 9.811966 48 H 7.117732 9.904414 12.386950 6.213564 8.295443 6 7 8 9 10 6 N 0.000000 7 N 5.239274 0.000000 8 N 7.053441 2.253650 0.000000 9 N 7.615979 10.989117 13.073799 0.000000 10 C 3.213713 2.972469 4.411781 10.380029 0.000000 11 C 2.489389 4.473375 5.830305 10.050389 1.555893 12 C 3.584981 2.428150 3.601804 10.454445 1.547661 13 C 4.651375 3.283472 4.139477 11.807802 1.532443 14 C 2.995409 5.409995 6.896144 10.070433 2.548127 15 C 1.296731 4.955135 6.474066 8.870330 2.534743 16 C 5.515855 4.069209 4.223430 12.917427 2.562971 17 C 5.459656 3.600310 4.509118 12.179032 2.552036 18 C 1.381221 6.116945 7.858488 6.861773 4.407257 19 C 6.843239 4.952691 4.673820 14.210388 3.856029 20 C 6.797319 4.562936 4.934478 13.531382 3.843286 21 C 6.097992 2.199062 1.323369 12.526250 3.524082 22 C 2.316331 6.509568 7.949317 7.759333 4.762266 23 C 7.367661 5.132858 4.991199 14.461681 4.321636 24 C 2.461987 6.897707 8.802499 5.386820 5.530435 25 C 6.544911 1.321818 1.355962 12.146832 4.074558 26 C 3.740364 8.099346 9.915627 4.831731 6.819091 27 C 2.845758 6.721290 8.810183 4.830443 5.594430 28 C 4.879295 8.994512 10.900767 3.509665 7.926239 29 C 4.229713 7.771524 9.902148 3.507115 6.896202 30 C 5.072550 8.846382 10.893113 2.595837 7.957670 31 C 6.476300 10.007306 12.081157 1.158238 9.288193 32 H 3.328718 4.933281 5.902771 10.942429 2.140884 33 H 3.034350 2.719906 4.204281 9.481334 2.161106 34 H 3.978428 3.302472 3.914298 11.047049 2.200070 35 H 2.756564 5.350726 7.102004 9.282348 2.813365 36 H 4.035165 5.495695 6.786560 11.034031 2.770569 37 H 3.218700 6.415609 7.845617 10.092840 3.495077 38 H 3.796456 2.073438 4.173492 9.746761 1.937564 39 H 5.226217 3.560734 4.896626 11.470754 2.726270 40 H 7.584286 5.756960 5.153675 15.057690 4.716507 41 H 7.535451 5.175665 5.578870 13.935283 4.718554 42 H 6.388962 3.226358 2.156064 13.069118 3.913216 43 H 3.359418 7.341427 8.677080 7.721149 5.773083 44 H 7.283241 2.101825 2.151635 12.408883 4.913387 45 H 4.091999 8.489796 10.146636 5.636432 7.102943 46 H 2.475995 5.952100 8.105245 5.648528 4.812376 47 H 5.843296 9.952675 11.796111 3.491352 8.906859 48 H 4.865417 7.918475 10.114561 3.486144 7.231109 11 12 13 14 15 11 C 0.000000 12 C 2.542713 0.000000 13 C 2.523929 2.529696 0.000000 14 C 1.530993 3.902286 3.067257 0.000000 15 C 1.507598 2.885527 3.863201 2.490429 0.000000 16 C 3.168490 3.067672 1.393886 3.846242 4.493124 17 C 3.555774 3.657133 1.395963 3.599339 4.895227 18 C 3.671844 4.420265 5.883853 4.271585 2.216736 19 C 4.444408 4.374087 2.450087 4.863394 5.830047 20 C 4.730657 4.812787 2.437345 4.660670 6.151461 21 C 4.790672 2.527682 3.420970 5.999423 5.386169 22 C 3.914059 4.503886 6.163393 4.776513 2.434922 23 C 5.062320 5.072646 2.789195 5.176044 6.516352 24 C 4.942226 5.567231 7.025466 5.316536 3.586337 25 C 5.599669 3.474365 3.998409 6.521243 6.185938 26 C 6.159620 6.714561 8.322015 6.570181 4.719817 27 C 5.231300 5.817731 7.034514 5.375771 4.131429 28 C 7.356080 7.854021 9.429509 7.646701 5.971774 29 C 6.594761 7.099845 8.310004 6.643148 5.516785 30 C 7.540882 8.020141 9.422615 7.676333 6.302530 31 C 8.924976 9.357993 10.732120 8.988912 7.722518 32 H 1.094504 2.808476 2.644097 2.158191 2.116273 33 H 2.866436 1.092700 3.454646 4.193788 2.649567 34 H 2.715494 1.089738 2.902717 4.200000 3.016915 35 H 2.162101 4.173108 3.519730 1.090594 2.740017 36 H 2.170340 4.241701 2.700059 1.092220 3.443988 37 H 2.161988 4.696549 4.016147 1.091960 2.722770 38 H 3.226971 2.448982 2.689838 3.766116 3.749209 39 H 3.744389 3.912494 2.134394 3.596227 4.918354 40 H 5.161190 5.046941 3.426472 5.652991 6.478690 41 H 5.612632 5.730945 3.424087 5.359258 7.007233 42 H 4.930369 2.859980 3.745475 6.222365 5.513104 43 H 4.948737 5.362531 7.159665 5.824829 3.494569 44 H 6.461062 4.457459 4.785132 7.250773 7.047158 45 H 6.332286 6.886089 8.586100 6.860337 4.837325 46 H 4.590572 5.207782 6.185697 4.640082 3.734602 47 H 8.291854 8.762591 10.416260 8.613263 6.865660 48 H 7.068004 7.535915 8.563053 6.986987 6.155363 16 17 18 19 20 16 C 0.000000 17 C 2.373540 0.000000 18 C 6.634127 6.776845 0.000000 19 C 1.383969 2.789796 7.992880 0.000000 20 C 2.756466 1.392012 8.116159 2.428457 0.000000 21 C 3.385887 4.172720 6.866732 4.108476 4.787615 22 C 6.649115 7.253257 1.368306 8.005227 8.526766 23 C 2.362238 2.385865 8.622363 1.386648 1.385522 24 C 7.912775 7.758487 1.475107 9.261876 9.129995 25 C 4.515817 4.133475 7.400419 5.102941 4.755763 26 C 9.125877 9.118647 2.507468 10.488729 10.485662 27 C 8.105761 7.533633 2.485645 9.404672 8.907226 28 C 10.323889 10.115954 3.778525 11.678576 11.494808 29 C 9.430293 8.707159 3.764766 10.711207 10.068538 30 C 10.458817 9.930981 4.265968 11.778243 11.304979 31 C 11.813684 11.158150 5.703555 13.118008 12.521257 32 H 2.765498 3.851202 4.314103 3.987327 4.816750 33 H 4.127254 4.464645 3.662924 5.451108 5.716170 34 H 2.952687 4.213320 4.660190 4.240718 5.215151 35 H 4.558840 3.793181 4.075435 5.578496 4.953441 36 H 3.389193 2.977244 5.337030 4.168836 3.824463 37 H 4.577797 4.605465 4.291246 5.539927 5.558970 38 H 3.968307 2.852605 4.919241 5.018109 4.167235 39 H 3.355582 1.083543 6.561266 3.873312 2.147501 40 H 2.153565 3.872512 8.655032 1.082765 3.413973 41 H 3.839602 2.167247 8.881305 3.401123 1.083296 42 H 3.323932 4.686888 7.080817 3.984174 5.195883 43 H 7.563693 8.287782 2.213837 8.910761 9.549318 44 H 5.388746 4.650627 8.147420 5.846227 5.153315 45 H 9.246432 9.507309 2.734684 10.611946 10.848595 46 H 7.340306 6.570716 2.676220 8.594700 7.933703 47 H 11.258311 11.148381 4.654237 12.621613 12.525660 48 H 9.771750 8.793356 4.634920 10.997670 10.120629 21 22 23 24 25 21 C 0.000000 22 C 6.831315 0.000000 23 C 4.735601 8.827247 0.000000 24 C 7.934722 2.535828 9.776934 0.000000 25 C 2.092432 7.714509 5.184817 8.184661 0.000000 26 C 9.019957 3.020263 11.078911 1.401715 9.353879 27 C 8.102538 3.766895 9.728628 1.401366 8.003573 28 C 10.098878 4.401956 12.184777 2.422113 10.232175 29 C 9.285877 4.947662 10.965564 2.422597 9.009331 30 C 10.217452 5.200551 12.132121 2.790984 10.074264 31 C 11.481447 6.613804 13.410899 4.228585 11.195898 32 H 4.757517 4.228363 4.842131 5.697374 5.919893 33 H 3.245708 3.828626 6.099085 4.690782 3.887595 34 H 2.642067 4.424850 5.196205 5.951042 4.134866 35 H 6.324284 4.871943 5.710039 4.870185 6.524462 36 H 5.981855 5.797784 4.320404 6.379689 6.464179 37 H 6.868053 4.675654 5.944829 5.334863 7.539548 38 H 3.786438 5.625006 5.060707 5.625490 3.273101 39 H 4.671980 7.228098 3.371646 7.372196 4.223624 40 H 4.559570 8.518953 2.163406 9.987652 5.800725 41 H 5.624921 9.396275 2.142047 9.797346 5.268262 42 H 1.081172 6.843492 4.870446 8.262169 3.153458 43 H 7.551032 1.080064 9.796470 2.940479 8.501611 44 H 3.136876 8.569466 5.713079 8.804942 1.080540 45 H 9.163183 2.724560 11.320161 2.162460 9.718933 46 H 7.456701 4.033120 8.821071 2.147664 7.238220 47 H 10.973457 5.064903 13.177727 3.406251 11.170277 48 H 9.615840 5.890034 11.120660 3.407230 9.113374 26 27 28 29 30 26 C 0.000000 27 C 2.417491 0.000000 28 C 1.385782 2.792015 0.000000 29 C 2.792391 1.386588 2.430161 0.000000 30 C 2.407282 2.406904 1.400551 1.399473 0.000000 31 C 3.720972 3.721014 2.455160 2.454507 1.437601 32 H 6.803179 6.156876 8.074583 7.535842 8.392739 33 H 5.795407 4.962203 6.892145 6.205732 7.066676 34 H 6.981941 6.419865 8.214505 7.741263 8.547112 35 H 6.187692 4.676252 7.130519 5.859971 6.988124 36 H 7.652176 6.360861 8.712356 7.597238 8.686568 37 H 6.460687 5.547133 7.556886 6.788077 7.697593 38 H 6.966993 5.268557 7.830947 6.360013 7.565323 39 H 8.762992 6.968006 9.652616 8.049886 9.334340 40 H 11.155656 10.237496 12.393708 11.570655 12.582018 41 H 11.177901 9.444564 12.113925 10.527530 11.816914 42 H 9.275925 8.592741 10.434130 9.830126 10.684086 43 H 2.913140 4.303313 4.243115 5.300689 5.273057 44 H 9.981973 8.480377 10.760860 9.378739 10.483551 45 H 1.084334 3.404949 2.133682 3.876602 3.385864 46 H 3.395591 1.083372 3.875317 2.147213 3.393098 47 H 2.148765 3.876066 1.084080 3.411084 2.158055 48 H 3.876577 2.150380 3.410969 1.084211 2.156538 31 32 33 34 35 31 C 0.000000 32 H 9.802080 0.000000 33 H 8.390972 3.340722 0.000000 34 H 9.925800 2.560621 1.782196 0.000000 35 H 8.237261 3.061950 4.271731 4.695902 0.000000 36 H 9.972023 2.502081 4.751964 4.523716 1.777074 37 H 9.010782 2.486215 4.914801 4.825115 1.774669 38 H 8.746333 4.038829 2.556590 3.507021 3.451901 39 H 10.492863 4.307292 4.504993 4.671601 3.467651 40 H 13.948161 4.520942 6.131498 4.708443 6.462591 41 H 12.969609 5.791857 6.568321 6.221490 5.507230 42 H 11.994507 4.662183 3.636148 2.533370 6.705400 43 H 6.614418 5.164092 4.645054 5.187078 5.934374 44 H 11.518207 6.861123 4.776917 5.186675 7.141839 45 H 4.586625 6.820990 6.004960 6.986413 6.639377 46 H 4.598788 5.600944 4.454284 5.922063 3.842059 47 H 2.675158 8.948169 7.788810 9.054221 8.143291 48 H 2.673516 8.074031 6.687296 8.281821 6.091571 36 37 38 39 40 36 H 0.000000 37 H 1.773445 0.000000 38 H 3.964383 4.800848 0.000000 39 H 3.114660 4.652075 2.388001 0.000000 40 H 4.985991 6.206225 5.994440 4.956011 0.000000 41 H 4.483355 6.251964 4.724959 2.500458 4.298519 42 H 6.200934 6.978935 4.595040 5.341851 4.197429 43 H 6.841541 5.651939 6.604518 8.282839 9.357910 44 H 7.152020 8.303579 3.790904 4.582679 6.572070 45 H 7.947774 6.655322 7.487365 9.263935 11.190779 46 H 5.550421 4.964827 4.344563 5.947627 9.479654 47 H 9.690354 8.459420 8.866009 10.711589 13.299235 48 H 7.856402 7.215838 6.451405 8.030561 11.913915 41 42 43 44 45 41 H 0.000000 42 H 6.119639 0.000000 43 H 10.437784 7.493604 0.000000 44 H 5.464235 4.170103 9.360363 0.000000 45 H 11.612199 9.296739 2.264637 10.425861 0.000000 46 H 8.424899 8.016274 4.774809 7.682192 4.296735 47 H 13.165991 11.261025 4.698169 11.710042 2.460323 48 H 10.475473 10.251594 6.320525 9.368588 4.960757 46 47 48 46 H 0.000000 47 H 4.959382 0.000000 48 H 2.482873 4.304134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910142 0.0616332 0.0597066 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5251519906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-2792.chk" B after Tr= -0.001901 -0.002647 -0.000256 Rot= 1.000000 -0.000094 0.000128 -0.000010 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1283 541. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2407 727. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88252514 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000271451 0.000057222 -0.000036413 2 9 0.000408885 0.000126504 0.000156697 3 9 0.000262266 0.000019887 0.000101056 4 8 -0.000028803 0.000507875 0.000064350 5 7 0.000254910 0.000246189 -0.000156781 6 7 0.000059292 -0.000032069 0.000375940 7 7 0.000486520 -0.000453314 0.000000385 8 7 0.000073817 -0.000338193 0.000032770 9 7 -0.000328634 -0.000132318 0.000251047 10 6 0.000058319 -0.000233387 -0.000011404 11 6 0.000053301 0.000195114 -0.000431976 12 6 -0.000480486 0.000260640 -0.000123372 13 6 -0.000005750 -0.000121454 -0.000264874 14 6 0.000046979 0.000090551 0.000003205 15 6 0.000406778 -0.000110036 -0.000085127 16 6 0.000042798 -0.000024458 -0.000203204 17 6 0.000157787 -0.000143532 0.000280751 18 6 -0.000232327 0.000182559 -0.000309763 19 6 0.000033982 0.000025314 -0.000164692 20 6 -0.000077532 -0.000079856 0.000142351 21 6 -0.000016077 0.000735424 -0.000183428 22 6 0.000139844 -0.000126534 0.000086084 23 6 -0.000333446 0.000008824 -0.000181606 24 6 0.000116997 0.000033329 -0.000146714 25 6 -0.000227660 -0.000263794 0.000425884 26 6 -0.000146239 0.000140985 -0.000373451 27 6 -0.000154149 -0.000141923 0.000370610 28 6 -0.000340677 0.000053430 -0.000292160 29 6 0.000205504 -0.000115887 0.000474624 30 6 0.000112077 -0.000038765 0.000125126 31 6 0.000541291 0.000235650 -0.000433500 32 1 -0.000209485 -0.000080614 0.000190689 33 1 0.000063037 -0.000193372 -0.000022936 34 1 -0.000143313 -0.000114974 0.000168032 35 1 -0.000013706 0.000073174 0.000144946 36 1 -0.000165250 0.000060548 -0.000014834 37 1 0.000029624 -0.000043592 0.000003981 38 1 -0.000216232 -0.000204683 0.000026019 39 1 0.000116134 -0.000008374 0.000039634 40 1 0.000026131 0.000021751 -0.000065860 41 1 -0.000017221 0.000006680 0.000089266 42 1 -0.000139850 0.000000735 -0.000052302 43 1 -0.000049273 0.000015494 -0.000100711 44 1 -0.000010092 0.000004803 0.000062245 45 1 -0.000053186 -0.000073523 0.000074022 46 1 -0.000207673 -0.000072924 0.000052951 47 1 0.000074169 0.000046719 -0.000126230 48 1 0.000098071 -0.000001823 0.000038674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735424 RMS 0.000203975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677583 RMS 0.000179848 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= -6.78D-05 DEPred=-1.02D-04 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D-01 3.2773D-01 Trust test= 6.62D-01 RLast= 1.09D-01 DXMaxT set to 3.28D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00242 0.00341 0.00481 0.00681 0.00854 Eigenvalues --- 0.01007 0.01098 0.01251 0.01426 0.01499 Eigenvalues --- 0.01577 0.01660 0.01707 0.01729 0.01788 Eigenvalues --- 0.01998 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02172 0.02183 0.02185 0.02192 0.02205 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02326 0.02389 0.02495 Eigenvalues --- 0.02564 0.02569 0.02670 0.03932 0.04578 Eigenvalues --- 0.04813 0.05185 0.05442 0.05644 0.05706 Eigenvalues --- 0.05784 0.06493 0.07277 0.09160 0.12624 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 0.16161 0.16806 Eigenvalues --- 0.17103 0.18108 0.19642 0.21606 0.22040 Eigenvalues --- 0.22275 0.22500 0.23264 0.23631 0.23824 Eigenvalues --- 0.24013 0.24264 0.24654 0.24840 0.24910 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25446 Eigenvalues --- 0.26112 0.27176 0.28118 0.29179 0.29580 Eigenvalues --- 0.29723 0.31739 0.32240 0.32930 0.34349 Eigenvalues --- 0.34454 0.34561 0.34585 0.34811 0.35189 Eigenvalues --- 0.35370 0.35438 0.35467 0.35482 0.35536 Eigenvalues --- 0.35621 0.35693 0.35722 0.35848 0.35996 Eigenvalues --- 0.36068 0.38311 0.39840 0.41891 0.42482 Eigenvalues --- 0.43009 0.43369 0.44930 0.45700 0.46168 Eigenvalues --- 0.46580 0.46734 0.47359 0.47511 0.47676 Eigenvalues --- 0.47870 0.48147 0.48222 0.49511 0.51908 Eigenvalues --- 0.52744 0.53385 0.54999 0.56795 0.59583 Eigenvalues --- 0.61493 0.65184 1.29561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.33487355D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35165 0.41141 0.23992 -0.00298 Iteration 1 RMS(Cart)= 0.02145372 RMS(Int)= 0.00012207 Iteration 2 RMS(Cart)= 0.00026951 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29697 -0.00010 0.00096 -0.00164 -0.00068 3.29629 R2 3.24047 0.00020 0.00061 -0.00060 0.00001 3.24047 R3 2.55327 0.00025 0.00054 -0.00060 -0.00006 2.55321 R4 2.53375 -0.00028 -0.00081 0.00100 0.00019 2.53395 R5 2.66003 -0.00009 -0.00003 -0.00015 -0.00018 2.65984 R6 1.83936 -0.00015 -0.00005 -0.00005 -0.00009 1.83927 R7 2.54964 -0.00043 0.00059 -0.00131 -0.00072 2.54892 R8 2.74208 -0.00031 -0.00069 0.00075 0.00006 2.74214 R9 2.53455 0.00016 0.00020 -0.00011 0.00009 2.53463 R10 2.45047 -0.00038 -0.00059 0.00061 0.00002 2.45048 R11 2.61013 -0.00049 0.00024 -0.00090 -0.00067 2.60946 R12 2.49787 0.00013 -0.00019 0.00043 0.00024 2.49811 R13 2.50081 -0.00057 -0.00020 -0.00021 -0.00041 2.50039 R14 2.56240 -0.00023 0.00015 -0.00051 -0.00036 2.56204 R15 2.18875 -0.00042 -0.00006 -0.00007 -0.00013 2.18862 R16 2.94021 -0.00034 0.00158 -0.00318 -0.00160 2.93861 R17 2.92465 0.00001 0.00033 -0.00038 -0.00004 2.92461 R18 2.89590 -0.00055 -0.00040 -0.00015 -0.00054 2.89535 R19 2.89316 -0.00023 0.00026 -0.00082 -0.00056 2.89260 R20 2.84895 -0.00005 0.00026 -0.00051 -0.00026 2.84869 R21 2.06831 0.00029 0.00010 0.00033 0.00044 2.06875 R22 2.06490 0.00000 0.00004 -0.00006 -0.00001 2.06489 R23 2.05931 0.00023 0.00014 -0.00002 0.00011 2.05942 R24 2.63406 -0.00051 -0.00065 0.00060 -0.00005 2.63401 R25 2.63799 -0.00046 0.00020 -0.00083 -0.00063 2.63736 R26 2.06092 -0.00008 -0.00020 0.00020 -0.00000 2.06092 R27 2.06400 0.00015 0.00006 0.00011 0.00017 2.06417 R28 2.06351 0.00005 -0.00004 0.00014 0.00010 2.06361 R29 2.61532 0.00000 -0.00023 0.00037 0.00014 2.61546 R30 2.63052 0.00011 -0.00019 0.00040 0.00021 2.63073 R31 2.04760 0.00005 0.00001 0.00008 0.00009 2.04769 R32 2.58572 0.00007 -0.00025 0.00048 0.00023 2.58595 R33 2.78755 -0.00010 0.00024 -0.00053 -0.00029 2.78726 R34 2.62039 -0.00005 0.00035 -0.00061 -0.00026 2.62013 R35 2.04613 -0.00007 0.00004 -0.00017 -0.00013 2.04600 R36 2.61826 -0.00008 0.00033 -0.00062 -0.00029 2.61797 R37 2.04713 -0.00008 0.00010 -0.00027 -0.00017 2.04696 R38 2.04312 -0.00000 0.00012 -0.00020 -0.00008 2.04304 R39 2.04103 -0.00011 0.00007 -0.00027 -0.00020 2.04083 R40 2.64886 -0.00030 -0.00014 -0.00012 -0.00026 2.64860 R41 2.64820 -0.00055 0.00050 -0.00141 -0.00091 2.64729 R42 2.04193 -0.00004 0.00014 -0.00029 -0.00015 2.04178 R43 2.61875 0.00008 -0.00022 0.00043 0.00021 2.61896 R44 2.04909 0.00010 0.00013 -0.00006 0.00006 2.04916 R45 2.62027 0.00023 -0.00029 0.00070 0.00041 2.62069 R46 2.04728 0.00014 -0.00011 0.00037 0.00027 2.04755 R47 2.64666 -0.00037 0.00024 -0.00080 -0.00056 2.64610 R48 2.04862 -0.00001 0.00009 -0.00015 -0.00006 2.04855 R49 2.64462 -0.00025 0.00003 -0.00033 -0.00029 2.64433 R50 2.04886 -0.00003 0.00015 -0.00029 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Maximum Force 0.000678 0.000002 NO RMS Force 0.000180 0.000001 NO Maximum Displacement 0.168523 0.000006 NO RMS Displacement 0.021489 0.000004 NO Predicted change in Energy=-3.185110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756781 -1.560819 2.609873 2 9 0 -3.555662 -0.946509 1.742890 3 9 0 -6.948519 -0.985427 -1.478467 4 8 0 -0.790553 0.296781 -1.224041 5 7 0 -2.190089 2.005311 0.776138 6 7 0 1.566176 -1.037122 0.236569 7 7 0 -1.967225 2.737773 -0.334346 8 7 0 -3.801834 3.483125 0.744459 9 7 0 8.692576 0.798677 -1.722477 10 6 0 -1.510980 -0.187737 -0.116177 11 6 0 -0.869883 -1.544993 0.290049 12 6 0 -1.386934 0.827194 1.045593 13 6 0 -2.982084 -0.404430 -0.485494 14 6 0 -0.785492 -2.497839 -0.904938 15 6 0 0.496568 -1.354445 0.897461 16 6 0 -3.937796 -0.777609 0.458008 17 6 0 -3.430670 -0.235044 -1.796168 18 6 0 2.666098 -0.934061 1.065027 19 6 0 -5.274394 -0.979215 0.160624 20 6 0 -4.763718 -0.427429 -2.148270 21 6 0 -3.292093 2.451237 1.397221 22 6 0 2.413760 -1.179486 2.387406 23 6 0 -5.660113 -0.796479 -1.158560 24 6 0 3.970331 -0.570635 0.479890 25 6 0 -2.957515 3.613094 -0.308324 26 6 0 5.154873 -0.668651 1.222637 27 6 0 4.030509 -0.118539 -0.844672 28 6 0 6.372120 -0.314951 0.662367 29 6 0 5.242989 0.236227 -1.416744 30 6 0 6.416919 0.139438 -0.661354 31 6 0 7.677280 0.504776 -1.249033 32 1 0 -1.520015 -1.978255 1.056897 33 1 0 -0.340368 1.128538 1.134291 34 1 0 -1.725657 0.406211 1.992009 35 1 0 -0.129490 -2.079654 -1.669252 36 1 0 -1.775909 -2.659908 -1.336155 37 1 0 -0.383362 -3.461275 -0.584667 38 1 0 -1.031551 1.232337 -1.342214 39 1 0 -2.708688 0.046737 -2.553471 40 1 0 -5.981968 -1.265127 0.928628 41 1 0 -5.108161 -0.297008 -3.166940 42 1 0 -3.668852 2.004302 2.306695 43 1 0 3.092650 -1.150015 3.226783 44 1 0 -3.067244 4.369043 -1.072458 45 1 0 5.132721 -1.034836 2.243064 46 1 0 3.113976 -0.046485 -1.418064 47 1 0 7.286179 -0.394155 1.239760 48 1 0 5.285912 0.588156 -2.441274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441419 0.000000 3 F 8.741695 4.678689 0.000000 4 O 4.532529 4.241966 6.295183 0.000000 5 N 4.976335 3.393028 6.055610 2.979680 0.000000 6 N 2.561630 5.339517 8.685853 3.076825 4.863852 7 N 5.879331 4.517961 6.323332 2.852115 1.348831 8 N 7.049973 4.547430 5.900084 4.805788 2.186929 9 N 9.344159 12.848104 15.744408 9.509472 11.230825 10 C 3.802557 2.865762 5.662064 1.407528 2.463103 11 C 2.833350 3.111646 6.355358 2.385559 3.818885 12 C 3.570027 2.887148 6.370847 2.405878 1.451077 13 C 4.989754 2.364009 4.129910 2.416600 2.832988 14 C 3.951013 4.134182 6.371752 2.812783 5.007721 15 C 1.744321 4.159535 7.823715 2.980604 4.303581 16 C 5.223312 1.351101 3.585746 3.726760 3.301565 17 C 6.221385 3.612027 3.610992 2.753250 3.629737 18 C 2.534732 6.258591 9.945495 4.324725 5.683830 19 C 6.535454 2.336381 2.342936 4.863157 4.335804 20 C 7.375663 4.107307 2.352308 4.143033 4.592816 21 C 5.827564 3.425439 5.783570 4.215495 1.341270 22 C 1.714785 6.008634 10.130888 5.048716 5.825336 23 C 7.480764 3.587426 1.340907 4.991204 4.861496 24 C 3.980477 7.640486 11.100833 5.130479 6.683864 25 C 7.005801 5.035398 6.200301 4.065980 2.085657 26 C 4.697190 8.730481 12.405176 6.501260 7.829298 27 C 4.973062 8.057978 11.031421 4.853767 6.770052 28 C 6.072644 10.006361 13.508225 7.432136 8.871753 29 C 6.290397 9.423292 12.252719 6.036923 7.949154 30 C 6.754921 10.315622 13.437556 7.231115 8.923478 31 C 8.188476 11.714812 14.703310 8.470424 10.184198 32 H 2.787434 2.383054 6.073091 3.303117 4.049274 33 H 3.257870 3.874832 7.413704 2.540909 2.078094 34 H 3.226990 2.289286 6.423328 3.351026 2.061834 35 H 4.400634 4.966426 6.908898 2.506523 5.187768 36 H 4.815979 3.947629 5.438752 3.118575 5.137859 37 H 3.888026 4.669589 7.073188 3.833743 5.916048 38 H 5.159345 4.542727 6.320407 0.973298 2.535175 39 H 6.422915 4.490280 4.494125 2.347157 3.897596 40 H 6.951601 2.579050 2.608938 5.833038 5.009727 41 H 8.328645 5.190234 2.590710 4.771706 5.418826 42 H 5.691066 3.006322 5.832851 4.864806 2.128226 43 H 2.450637 6.814940 11.090155 6.081309 6.623373 44 H 7.959020 6.034884 6.625669 4.667936 3.126330 45 H 4.422675 8.703217 12.641542 6.991366 8.063369 46 H 4.906512 7.435439 10.106387 3.924389 6.095695 47 H 6.772839 10.867555 14.503964 8.472385 9.786319 48 H 7.116545 9.901306 12.372730 6.204030 8.261396 6 7 8 9 10 6 N 0.000000 7 N 5.201990 0.000000 8 N 7.036058 2.255030 0.000000 9 N 7.615353 10.923294 13.015464 0.000000 10 C 3.211661 2.968900 4.411796 10.376211 0.000000 11 C 2.489011 4.464987 5.838219 10.049063 1.555046 12 C 3.584836 2.427197 3.602276 10.452729 1.547638 13 C 4.648478 3.305484 4.159069 11.801495 1.532155 14 C 2.994507 5.397564 6.898606 10.068224 2.546575 15 C 1.296740 4.932938 6.473157 8.869868 2.533558 16 C 5.514534 4.107175 4.272517 12.913771 2.562631 17 C 5.453790 3.621635 4.518555 12.167461 2.551435 18 C 1.380867 6.075220 7.838906 6.862287 4.404568 19 C 6.841236 4.999837 4.735165 14.205042 3.855690 20 C 6.791667 4.596651 4.958381 13.518745 3.842807 21 C 6.092498 2.199023 1.323151 12.493828 3.525184 22 C 2.316196 6.476564 7.941840 7.760657 4.759735 23 C 7.363663 5.177614 5.038818 14.452065 4.321161 24 C 2.461052 6.845664 8.769807 5.387488 5.526905 25 C 6.510391 1.321945 1.355772 12.068363 4.071327 26 C 3.739900 8.046875 9.883749 4.831365 6.815959 27 C 2.843557 6.662715 8.766009 4.831841 5.589597 28 C 4.878518 8.936288 10.860086 3.508869 7.922473 29 C 4.227744 7.708210 9.849973 3.508485 6.891104 30 C 5.071516 8.783630 10.843407 2.595995 7.953354 31 C 6.475342 9.941801 12.025582 1.158168 9.283698 32 H 3.329150 4.937254 5.927140 10.942270 2.140593 33 H 3.021737 2.719043 4.204497 9.479663 2.160228 34 H 4.000117 3.302493 3.915902 11.067565 2.200752 35 H 2.755778 5.326054 7.089191 9.279896 2.810677 36 H 4.034406 5.493195 6.794865 11.031783 2.769506 37 H 3.217397 6.403084 7.853485 10.090314 3.493860 38 H 3.793571 2.039025 4.134576 9.741217 1.936395 39 H 5.218576 3.565945 4.886725 11.456211 2.725781 40 H 7.583231 5.808311 5.228079 15.054231 4.716155 41 H 7.528506 5.205666 5.594188 13.919314 4.717923 42 H 6.398531 3.226238 2.155269 13.057284 3.915580 43 H 3.359203 7.307453 8.669592 7.723454 5.770162 44 H 7.239389 2.101403 2.150735 12.307047 4.909245 45 H 4.092221 8.443036 10.123441 5.635588 7.100870 46 H 2.472825 5.894501 8.059968 5.650463 4.806774 47 H 5.842794 9.895063 11.756813 3.489363 8.903436 48 H 4.863004 7.852897 10.055689 3.488029 7.225359 11 12 13 14 15 11 C 0.000000 12 C 2.542726 0.000000 13 C 2.522647 2.530935 0.000000 14 C 1.530696 3.901557 3.063220 0.000000 15 C 1.507463 2.886013 3.862139 2.489913 0.000000 16 C 3.166888 3.070431 1.393859 3.841072 4.493266 17 C 3.553294 3.657980 1.395632 3.593258 4.892024 18 C 3.671102 4.419216 5.881037 4.270789 2.216228 19 C 4.442586 4.377057 2.450006 4.857148 5.829899 20 C 4.728245 4.814303 2.437124 4.653897 6.148695 21 C 4.802372 2.528001 3.434465 6.006358 5.393230 22 C 3.913414 4.502499 6.161932 4.776274 2.434373 23 C 5.060142 5.074905 2.789006 5.169224 6.514849 24 C 4.940960 5.565450 7.021088 5.315046 3.585493 25 C 5.596616 3.472903 4.021503 6.512843 6.169364 26 C 6.159170 6.712982 8.318510 6.569660 4.719731 27 C 5.228404 5.815170 7.027603 5.372017 4.129314 28 C 7.355150 7.852024 9.424794 7.645446 5.971427 29 C 6.591896 7.097058 8.302380 6.639250 5.514917 30 C 7.539228 8.017905 9.416368 7.673935 6.301758 31 C 8.923246 9.355706 10.725283 8.986245 7.721837 32 H 1.094735 2.808626 2.644531 2.158307 2.116876 33 H 2.853225 1.092692 3.457218 4.184160 2.630923 34 H 2.726942 1.089799 2.893747 4.208291 3.039116 35 H 2.161690 4.171488 3.513539 1.090593 2.739689 36 H 2.169899 4.240744 2.695490 1.092310 3.443461 37 H 2.161936 4.696368 4.013415 1.092013 2.722078 38 H 3.225519 2.447868 2.686550 3.763770 3.747363 39 H 3.741712 3.912724 2.134203 3.590433 4.913849 40 H 5.159411 5.050329 3.426345 5.646672 6.479226 41 H 5.609923 5.732084 3.423725 5.352175 7.003607 42 H 4.949605 2.860614 3.750995 6.236796 5.533340 43 H 4.947937 5.360374 7.158163 5.824751 3.493877 44 H 6.454506 4.455814 4.810179 7.237992 7.024220 45 H 6.332913 6.885274 8.584434 6.861161 4.838049 46 H 4.586318 5.204913 6.177359 4.634467 3.731387 47 H 8.291425 8.760838 10.412197 8.612612 6.865723 48 H 7.064295 7.532746 8.553950 6.981807 6.152940 16 17 18 19 20 16 C 0.000000 17 C 2.373366 0.000000 18 C 6.633579 6.770942 0.000000 19 C 1.384044 2.789649 7.991959 0.000000 20 C 2.756349 1.392122 8.110742 2.428219 0.000000 21 C 3.424106 4.175289 6.860804 4.150505 4.798219 22 C 6.650289 7.249250 1.368428 8.006646 8.523740 23 C 2.362207 2.385826 8.619110 1.386512 1.385369 24 C 7.910865 7.750348 1.474953 9.259255 9.122026 25 C 4.563604 4.152797 7.361232 5.164992 4.793078 26 C 9.125413 9.111134 2.507844 10.487799 10.478533 27 C 8.100940 7.522507 2.484681 9.398543 8.895685 28 C 10.322315 10.106705 3.778893 11.676228 11.485610 29 C 9.424934 8.694736 3.764190 10.704240 10.055335 30 C 10.455337 9.919832 4.266315 11.773438 11.293312 31 C 11.809678 11.145997 5.704127 13.112407 12.508240 32 H 2.765119 3.850892 4.314389 3.987073 4.816614 33 H 4.127014 4.471791 3.646636 5.453005 5.723834 34 H 2.940773 4.203399 4.684350 4.226927 5.202565 35 H 4.552334 3.783713 4.074799 5.570408 4.943215 36 H 3.381690 2.971500 5.336259 4.159864 3.817132 37 H 4.574193 4.600260 4.290397 5.535185 5.553071 38 H 3.965720 2.848693 4.915353 5.015097 4.163366 39 H 3.355482 1.083589 6.553154 3.873207 2.147596 40 H 2.153554 3.872299 8.655476 1.082699 3.413674 41 H 3.839398 2.167216 8.874372 3.400841 1.083207 42 H 3.350971 4.680266 7.092765 4.010582 5.192184 43 H 7.565181 8.283774 2.213994 8.912796 9.546510 44 H 5.439505 4.674768 8.097097 5.915731 5.200149 45 H 9.248074 9.501933 2.735353 10.613562 10.843997 46 H 7.333600 6.558271 2.674720 8.586443 7.920631 47 H 11.257699 11.139705 4.654801 12.620413 12.517183 48 H 9.764627 8.779102 4.634082 10.988475 10.105064 21 22 23 24 25 21 C 0.000000 22 C 6.835157 0.000000 23 C 4.763107 8.826550 0.000000 24 C 7.919344 2.536184 9.771436 0.000000 25 C 2.090631 7.686766 5.241303 8.131416 0.000000 26 C 9.006409 3.021810 11.074762 1.401578 9.299894 27 C 8.077768 3.766406 9.719376 1.400884 7.940103 28 C 10.079128 4.403612 12.178763 2.422244 10.169262 29 C 9.255933 4.947761 10.954943 2.422377 8.937567 30 C 10.190538 5.201901 12.123442 2.791493 10.003546 31 C 11.450699 6.615517 13.401026 4.229321 11.119597 32 H 4.782936 4.228814 4.842030 5.697212 5.932404 33 H 3.245203 3.805587 6.104305 4.679483 3.886337 34 H 2.643790 4.450342 5.181938 5.973693 4.134380 35 H 6.319358 4.871848 5.700450 4.868725 6.500556 36 H 5.991157 5.797403 4.311722 6.378272 6.465538 37 H 6.880872 4.675860 5.939242 5.333265 7.533215 38 H 3.755032 5.621131 5.057015 5.620462 3.232069 39 H 4.661539 7.221867 3.371601 7.361503 4.221552 40 H 4.611547 8.521949 2.163232 9.986588 5.871490 41 H 5.628722 9.391955 2.141895 9.787403 5.299608 42 H 1.081130 6.865944 4.880316 8.265872 3.151592 43 H 7.555214 1.079960 9.796278 2.941330 8.472820 44 H 3.134940 8.532189 5.780398 8.737144 1.080463 45 H 9.156727 2.726629 11.318707 2.162271 9.672888 46 H 7.429816 4.031823 8.809908 2.147163 7.175448 47 H 10.955404 5.066981 13.172709 3.406376 11.108010 48 H 9.580568 5.889819 11.107566 3.406868 9.036250 26 27 28 29 30 26 C 0.000000 27 C 2.416730 0.000000 28 C 1.385892 2.791574 0.000000 29 C 2.791578 1.386807 2.429288 0.000000 30 C 2.407321 2.407303 1.400255 1.399319 0.000000 31 C 3.721374 3.721689 2.455370 2.454795 1.437827 32 H 6.804165 6.154902 8.075149 7.533994 8.392373 33 H 5.782332 4.957425 6.882142 6.203054 7.061416 34 H 7.006351 6.438600 8.237841 7.759544 8.568141 35 H 6.186958 4.672419 7.128925 5.855818 6.985392 36 H 7.651684 6.357248 8.711102 7.593354 8.684131 37 H 6.460429 5.542900 7.555858 6.783782 7.695117 38 H 6.961613 5.262781 7.824755 6.353554 7.558949 39 H 8.752506 6.954430 9.640203 8.034751 9.320161 40 H 11.156677 10.232739 12.393435 11.565228 12.579079 41 H 11.168543 9.430804 12.102098 10.511604 11.802369 42 H 9.283210 8.585903 10.435702 9.818911 10.677538 43 H 2.915660 4.303518 4.245996 5.301695 5.275515 44 H 9.912065 8.400499 10.679468 9.287556 10.392686 45 H 1.084368 3.404201 2.133764 3.875818 3.385813 46 H 3.394946 1.083514 3.875019 2.147702 3.393613 47 H 2.148978 3.875591 1.084048 3.410135 2.157445 48 H 3.875692 2.150487 3.409992 1.084139 2.156071 31 32 33 34 35 31 C 0.000000 32 H 9.801683 0.000000 33 H 8.387610 3.324111 0.000000 34 H 9.946320 2.569514 1.782262 0.000000 35 H 8.234168 3.061981 4.265773 4.704477 0.000000 36 H 9.969233 2.501366 4.745125 4.525515 1.777173 37 H 9.008046 2.487179 4.901331 4.837196 1.774726 38 H 8.739666 4.037602 2.573244 3.504469 3.448181 39 H 10.477581 4.306773 4.514291 4.664435 3.457693 40 H 13.944526 4.520401 6.131849 4.694713 6.454760 41 H 12.953328 5.791561 6.577584 6.208913 5.496185 42 H 11.984427 4.694706 3.635973 2.535534 6.709243 43 H 6.617408 5.164404 4.621248 5.211774 5.934440 44 H 11.419656 6.871409 4.775612 5.186025 7.111418 45 H 4.586930 6.823190 5.988679 7.012631 6.639935 46 H 4.599587 5.597414 4.452830 5.937641 3.836268 47 H 2.674907 8.949406 7.777785 9.078527 8.142200 48 H 2.673394 8.071202 6.688177 8.297542 6.086034 36 37 38 39 40 36 H 0.000000 37 H 1.773728 0.000000 38 H 3.962787 4.798335 0.000000 39 H 3.110926 4.646448 2.384445 0.000000 40 H 4.976503 6.201412 5.991717 4.955841 0.000000 41 H 4.476491 6.245354 4.720939 2.500394 4.298194 42 H 6.213570 7.001926 4.567912 5.326837 4.235416 43 H 6.841275 5.652586 6.600027 8.276416 9.361808 44 H 7.151451 8.291867 3.749099 4.583044 6.651604 45 H 7.948638 6.656638 7.482817 9.255498 11.194511 46 H 5.545059 4.958500 4.338956 5.933065 9.472500 47 H 9.689707 8.459173 8.859836 10.699549 13.300342 48 H 7.851148 7.210100 6.444629 8.013698 11.906133 41 42 43 44 45 41 H 0.000000 42 H 6.109690 0.000000 43 H 10.433628 7.517592 0.000000 44 H 5.506744 4.168046 9.321361 0.000000 45 H 11.605524 9.311719 2.267787 10.365039 0.000000 46 H 8.409808 8.005393 4.774184 7.604198 4.296048 47 H 13.154775 11.265152 4.701624 11.628748 2.460584 48 H 10.456904 10.234084 6.321274 9.270598 4.959899 46 47 48 46 H 0.000000 47 H 4.959050 0.000000 48 H 2.483351 4.303024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889350 0.0618491 0.0598073 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3181629395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-2792.chk" B after Tr= 0.001317 -0.001425 -0.000551 Rot= 1.000000 0.000035 -0.000050 -0.000134 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1345 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1345 231. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88253729 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000172304 -0.000023806 0.000005862 2 9 0.000254874 0.000042426 0.000106331 3 9 0.000333799 0.000068631 0.000112308 4 8 -0.000042718 -0.000148058 0.000041966 5 7 -0.000027521 -0.000705572 0.000275800 6 7 -0.000149982 -0.000208548 0.000377514 7 7 -0.000497308 0.000505856 0.000301052 8 7 0.000722328 -0.000450664 -0.000280761 9 7 -0.000244810 -0.000050025 0.000104389 10 6 0.000189832 0.000064627 -0.000305348 11 6 0.000048051 -0.000059289 -0.000024905 12 6 -0.000125851 0.000121515 -0.000054500 13 6 0.000012071 0.000052481 0.000106202 14 6 -0.000012121 -0.000086380 -0.000114863 15 6 0.000227851 -0.000081295 -0.000170923 16 6 -0.000042237 0.000117725 -0.000056708 17 6 -0.000046570 0.000029792 -0.000012750 18 6 -0.000090624 0.000190150 -0.000016246 19 6 0.000168720 0.000026185 -0.000006238 20 6 0.000076943 -0.000047693 0.000096848 21 6 -0.000075439 0.000135773 0.000196976 22 6 0.000184122 -0.000034825 0.000009491 23 6 -0.000491548 -0.000089767 -0.000234937 24 6 0.000176628 -0.000058385 0.000025869 25 6 -0.000388087 0.000591304 -0.000432645 26 6 0.000009745 0.000107985 -0.000219155 27 6 -0.000031317 0.000044966 -0.000105111 28 6 -0.000299122 -0.000034594 -0.000019829 29 6 0.000006898 -0.000116290 0.000353046 30 6 0.000064541 0.000058596 -0.000132873 31 6 0.000360065 0.000071629 -0.000125490 32 1 -0.000049238 -0.000072211 0.000115372 33 1 0.000010535 -0.000048124 -0.000052586 34 1 -0.000142528 -0.000094858 0.000064176 35 1 -0.000021955 0.000053042 0.000148457 36 1 -0.000075547 0.000012161 -0.000016320 37 1 -0.000007454 -0.000017867 -0.000002800 38 1 0.000159620 0.000187036 -0.000128683 39 1 0.000079777 -0.000005510 0.000055870 40 1 -0.000007050 0.000006386 -0.000033170 41 1 -0.000040632 0.000001511 0.000029593 42 1 -0.000022081 -0.000053579 0.000047428 43 1 0.000043722 0.000002016 -0.000065829 44 1 -0.000012303 0.000051565 -0.000031286 45 1 -0.000047464 -0.000054060 0.000075859 46 1 -0.000087077 -0.000045427 0.000065365 47 1 0.000063055 0.000024236 -0.000052011 48 1 0.000057712 0.000019231 -0.000019805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722328 RMS 0.000181896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693047 RMS 0.000152506 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.22D-05 DEPred=-3.19D-05 R= 3.82D-01 Trust test= 3.82D-01 RLast= 7.63D-02 DXMaxT set to 3.28D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00261 0.00362 0.00620 0.00678 0.00891 Eigenvalues --- 0.00996 0.01097 0.01251 0.01468 0.01526 Eigenvalues --- 0.01580 0.01676 0.01723 0.01737 0.01787 Eigenvalues --- 0.02001 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02165 0.02183 0.02185 0.02194 0.02203 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02273 0.02286 0.02324 0.02395 0.02494 Eigenvalues --- 0.02561 0.02567 0.02678 0.03943 0.04749 Eigenvalues --- 0.04990 0.05440 0.05631 0.05645 0.05709 Eigenvalues --- 0.05878 0.06609 0.07267 0.09193 0.12662 Eigenvalues --- 0.14475 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16025 0.16134 0.16855 Eigenvalues --- 0.17027 0.18166 0.20015 0.21756 0.22041 Eigenvalues --- 0.22301 0.22576 0.23098 0.23582 0.23809 Eigenvalues --- 0.23969 0.24140 0.24743 0.24849 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25071 0.25329 Eigenvalues --- 0.26544 0.27984 0.28778 0.29196 0.29527 Eigenvalues --- 0.29944 0.31726 0.32855 0.33984 0.34319 Eigenvalues --- 0.34458 0.34567 0.34586 0.34891 0.35155 Eigenvalues --- 0.35372 0.35454 0.35481 0.35507 0.35546 Eigenvalues --- 0.35611 0.35695 0.35829 0.35950 0.36043 Eigenvalues --- 0.36847 0.38499 0.39760 0.41875 0.42501 Eigenvalues --- 0.42995 0.43561 0.44858 0.45766 0.45917 Eigenvalues --- 0.46563 0.46839 0.47365 0.47507 0.47645 Eigenvalues --- 0.47901 0.48159 0.48216 0.49274 0.52605 Eigenvalues --- 0.53019 0.53432 0.54766 0.56854 0.59727 Eigenvalues --- 0.61848 0.65452 1.29575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.91428688D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36331 0.42861 0.19681 0.05062 -0.03934 Iteration 1 RMS(Cart)= 0.01366938 RMS(Int)= 0.00002474 Iteration 2 RMS(Cart)= 0.00006335 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29629 0.00004 0.00047 -0.00032 0.00014 3.29643 R2 3.24047 0.00023 -0.00006 0.00061 0.00056 3.24103 R3 2.55321 0.00017 -0.00003 0.00036 0.00033 2.55354 R4 2.53395 -0.00036 -0.00005 -0.00046 -0.00051 2.53344 R5 2.65984 0.00014 0.00042 -0.00051 -0.00009 2.65975 R6 1.83927 0.00015 0.00005 0.00003 0.00008 1.83935 R7 2.54892 0.00052 0.00074 -0.00050 0.00024 2.54916 R8 2.74214 0.00022 -0.00009 0.00013 0.00004 2.74218 R9 2.53463 -0.00005 -0.00024 0.00039 0.00015 2.53479 R10 2.45048 -0.00034 0.00009 -0.00057 -0.00047 2.45001 R11 2.60946 -0.00013 0.00066 -0.00104 -0.00037 2.60909 R12 2.49811 0.00003 -0.00027 0.00038 0.00010 2.49822 R13 2.50039 0.00002 0.00058 -0.00095 -0.00037 2.50003 R14 2.56204 -0.00033 0.00044 -0.00088 -0.00044 2.56160 R15 2.18862 -0.00027 0.00014 -0.00032 -0.00018 2.18844 R16 2.93861 0.00036 0.00153 -0.00122 0.00031 2.93892 R17 2.92461 -0.00001 0.00010 -0.00003 0.00007 2.92468 R18 2.89535 -0.00035 0.00026 -0.00103 -0.00077 2.89458 R19 2.89260 -0.00000 0.00049 -0.00066 -0.00017 2.89243 R20 2.84869 0.00009 0.00034 -0.00031 0.00003 2.84872 R21 2.06875 0.00014 -0.00040 0.00082 0.00042 2.06917 R22 2.06489 -0.00001 -0.00001 0.00002 0.00001 2.06490 R23 2.05942 0.00013 -0.00004 0.00026 0.00022 2.05964 R24 2.63401 -0.00029 -0.00010 -0.00034 -0.00044 2.63357 R25 2.63736 -0.00011 0.00055 -0.00086 -0.00031 2.63705 R26 2.06092 -0.00010 -0.00004 -0.00013 -0.00017 2.06075 R27 2.06417 0.00007 -0.00012 0.00029 0.00017 2.06434 R28 2.06361 0.00001 -0.00009 0.00014 0.00005 2.06366 R29 2.61546 -0.00006 -0.00013 0.00006 -0.00007 2.61539 R30 2.63073 0.00003 -0.00014 0.00018 0.00004 2.63077 R31 2.04769 0.00001 -0.00008 0.00015 0.00006 2.04775 R32 2.58595 -0.00006 -0.00020 0.00018 -0.00002 2.58593 R33 2.78726 0.00003 0.00030 -0.00033 -0.00004 2.78722 R34 2.62013 0.00009 0.00026 -0.00019 0.00007 2.62020 R35 2.04600 -0.00002 0.00012 -0.00019 -0.00007 2.04593 R36 2.61797 0.00002 0.00029 -0.00030 -0.00001 2.61796 R37 2.04696 -0.00001 0.00016 -0.00022 -0.00006 2.04690 R38 2.04304 0.00007 0.00009 -0.00001 0.00007 2.04311 R39 2.04083 -0.00002 0.00020 -0.00030 -0.00010 2.04073 R40 2.64860 -0.00017 0.00028 -0.00063 -0.00035 2.64825 R41 2.64729 -0.00008 0.00089 -0.00124 -0.00035 2.64694 R42 2.04178 0.00006 0.00017 -0.00014 0.00003 2.04181 R43 2.61896 -0.00007 -0.00020 0.00016 -0.00004 2.61892 R44 2.04916 0.00009 -0.00007 0.00026 0.00019 2.04935 R45 2.62069 0.00002 -0.00038 0.00050 0.00012 2.62080 R46 2.04755 0.00004 -0.00027 0.00041 0.00014 2.04769 R47 2.64610 -0.00006 0.00055 -0.00081 -0.00026 2.64584 R48 2.04855 0.00002 0.00005 -0.00002 0.00003 2.04859 R49 2.64433 -0.00011 0.00028 -0.00051 -0.00023 2.64410 R50 2.04873 0.00003 0.00013 -0.00011 0.00002 2.04874 R51 2.71710 0.00011 -0.00042 0.00071 0.00030 2.71740 A1 1.56127 -0.00002 0.00033 -0.00047 -0.00014 1.56113 A2 1.87519 0.00039 0.00133 -0.00061 0.00072 1.87591 A3 2.09707 0.00069 0.00055 0.00018 0.00074 2.09781 A4 1.91393 -0.00044 -0.00012 -0.00050 -0.00062 1.91332 A5 2.26359 -0.00025 -0.00024 0.00020 -0.00004 2.26355 A6 1.94929 0.00023 0.00027 0.00017 0.00043 1.94972 A7 1.79219 0.00052 0.00151 -0.00082 0.00070 1.79288 A8 1.79049 0.00061 0.00202 -0.00131 0.00071 1.79120 A9 1.87030 -0.00009 0.00119 -0.00038 0.00081 1.87112 A10 1.90084 0.00020 0.00137 -0.00038 0.00099 1.90183 A11 1.92880 0.00019 0.00011 0.00050 0.00061 1.92941 A12 1.92116 0.00019 -0.00073 0.00110 0.00037 1.92153 A13 1.91279 -0.00006 -0.00005 -0.00152 -0.00157 1.91123 A14 1.92906 -0.00042 -0.00180 0.00066 -0.00114 1.92793 A15 1.94132 -0.00016 0.00064 -0.00133 -0.00069 1.94063 A16 1.94834 0.00023 0.00064 0.00005 0.00070 1.94904 A17 1.85833 -0.00001 -0.00044 0.00028 -0.00017 1.85816 A18 1.92120 -0.00002 0.00036 -0.00038 -0.00002 1.92118 A19 1.91053 0.00004 -0.00061 0.00064 0.00003 1.91056 A20 1.88188 -0.00007 -0.00069 0.00085 0.00016 1.88204 A21 1.92695 0.00038 0.00005 0.00073 0.00078 1.92773 A22 1.89789 0.00010 0.00035 0.00068 0.00103 1.89892 A23 1.87849 -0.00029 -0.00063 -0.00026 -0.00089 1.87759 A24 1.89501 -0.00011 0.00097 -0.00131 -0.00033 1.89467 A25 1.95376 -0.00017 -0.00066 -0.00010 -0.00076 1.95300 A26 1.91105 0.00010 -0.00008 0.00031 0.00023 1.91129 A27 2.13299 -0.00051 -0.00053 -0.00030 -0.00082 2.13216 A28 2.11510 0.00034 0.00054 -0.00004 0.00050 2.11560 A29 2.03510 0.00016 -0.00001 0.00034 0.00032 2.03543 A30 1.91941 -0.00018 0.00032 -0.00134 -0.00101 1.91839 A31 1.92897 -0.00001 0.00024 -0.00035 -0.00011 1.92887 A32 1.91829 0.00004 -0.00024 0.00054 0.00030 1.91859 A33 1.90247 0.00009 -0.00008 0.00042 0.00034 1.90281 A34 1.89899 0.00006 -0.00000 0.00021 0.00021 1.89920 A35 1.89523 0.00001 -0.00026 0.00055 0.00029 1.89552 A36 1.98913 -0.00008 -0.00050 0.00041 -0.00009 1.98904 A37 2.11278 0.00014 0.00008 0.00035 0.00043 2.11321 A38 2.18127 -0.00006 0.00041 -0.00075 -0.00033 2.18094 A39 2.07518 -0.00027 -0.00025 -0.00033 -0.00058 2.07460 A40 2.04796 0.00030 0.00007 0.00062 0.00070 2.04866 A41 2.16001 -0.00003 0.00016 -0.00028 -0.00011 2.15990 A42 2.12767 -0.00010 -0.00007 -0.00018 -0.00025 2.12742 A43 2.06433 -0.00005 0.00007 -0.00055 -0.00049 2.06384 A44 2.09115 0.00015 0.00000 0.00074 0.00074 2.09188 A45 2.00369 -0.00004 -0.00007 -0.00005 -0.00012 2.00357 A46 2.07685 -0.00007 0.00075 -0.00122 -0.00047 2.07637 A47 2.20262 0.00012 -0.00067 0.00127 0.00060 2.20321 A48 2.04192 0.00002 -0.00012 0.00024 0.00012 2.04205 A49 2.11435 0.00002 0.00003 0.00008 0.00010 2.11445 A50 2.12691 -0.00004 0.00009 -0.00032 -0.00022 2.12669 A51 2.06657 0.00003 -0.00004 0.00024 0.00020 2.06676 A52 2.12434 0.00003 0.00003 0.00013 0.00016 2.12451 A53 2.09227 -0.00006 0.00001 -0.00037 -0.00036 2.09191 A54 1.92555 -0.00008 -0.00119 0.00122 0.00002 1.92558 A55 2.13935 0.00002 0.00003 0.00006 0.00008 2.13943 A56 2.21824 0.00005 0.00115 -0.00125 -0.00009 2.21815 A57 1.92137 -0.00009 -0.00002 -0.00005 -0.00007 1.92130 A58 2.10909 0.00012 0.00019 0.00015 0.00035 2.10943 A59 2.25269 -0.00003 -0.00016 -0.00011 -0.00028 2.25241 A60 2.06658 0.00001 0.00006 -0.00002 0.00004 2.06662 A61 2.08152 0.00007 -0.00014 0.00038 0.00024 2.08176 A62 2.13509 -0.00009 0.00008 -0.00036 -0.00028 2.13481 A63 2.11748 0.00008 -0.00092 0.00144 0.00052 2.11801 A64 2.08588 -0.00008 0.00064 -0.00111 -0.00046 2.08541 A65 2.07982 -0.00000 0.00028 -0.00034 -0.00006 2.07976 A66 2.00240 -0.00062 -0.00221 0.00143 -0.00078 2.00162 A67 2.12402 0.00032 0.00091 -0.00043 0.00048 2.12450 A68 2.15676 0.00030 0.00130 -0.00101 0.00029 2.15705 A69 2.10624 0.00002 -0.00021 0.00029 0.00008 2.10632 A70 2.10022 -0.00006 0.00018 -0.00048 -0.00030 2.09993 A71 2.07665 0.00004 0.00003 0.00018 0.00022 2.07687 A72 2.10616 -0.00008 0.00004 -0.00031 -0.00026 2.10589 A73 2.07772 -0.00008 0.00039 -0.00095 -0.00056 2.07716 A74 2.09931 0.00015 -0.00043 0.00125 0.00082 2.10013 A75 2.08643 0.00009 -0.00029 0.00062 0.00033 2.08676 A76 2.10205 0.00004 -0.00029 0.00064 0.00035 2.10240 A77 2.09468 -0.00013 0.00058 -0.00126 -0.00068 2.09400 A78 2.08644 0.00014 -0.00054 0.00113 0.00060 2.08703 A79 2.10306 -0.00001 0.00003 0.00004 0.00007 2.10313 A80 2.09368 -0.00013 0.00051 -0.00117 -0.00066 2.09302 A81 2.10125 -0.00017 0.00072 -0.00140 -0.00068 2.10057 A82 2.09080 0.00005 -0.00033 0.00056 0.00023 2.09103 A83 2.09113 0.00012 -0.00039 0.00084 0.00045 2.09158 A84 3.14154 0.00002 0.00055 -0.00104 -0.00049 3.14104 A85 3.14201 -0.00002 -0.00042 0.00001 -0.00041 3.14160 D1 0.00626 0.00001 0.00031 -0.00079 -0.00048 0.00577 D2 -3.13903 0.00001 -0.00154 0.00239 0.00084 -3.13819 D3 -0.00677 0.00002 0.00008 0.00089 0.00097 -0.00580 D4 3.12591 0.00000 0.00068 -0.00051 0.00017 3.12608 D5 -2.89657 -0.00005 0.00187 -0.00182 0.00006 -2.89651 D6 -0.81882 0.00024 0.00242 -0.00093 0.00149 -0.81733 D7 1.30341 -0.00003 0.00115 -0.00004 0.00111 1.30452 D8 3.02923 -0.00006 0.00085 -0.00184 -0.00100 3.02824 D9 0.01489 -0.00007 -0.00062 -0.00095 -0.00158 0.01332 D10 -1.02049 -0.00012 -0.00410 0.00304 -0.00106 -1.02155 D11 1.05683 0.00003 -0.00267 0.00229 -0.00037 1.05646 D12 3.12555 0.00004 -0.00292 0.00289 -0.00003 3.12551 D13 1.96515 -0.00011 -0.00227 0.00189 -0.00038 1.96477 D14 -2.24072 0.00005 -0.00083 0.00115 0.00031 -2.24040 D15 -0.17200 0.00006 -0.00109 0.00174 0.00065 -0.17135 D16 -0.02076 0.00008 0.00054 0.00116 0.00170 -0.01906 D17 3.12964 0.00004 0.00151 -0.00177 -0.00026 3.12938 D18 -3.01924 -0.00002 -0.00119 0.00217 0.00098 -3.01826 D19 0.13116 -0.00006 -0.00022 -0.00076 -0.00098 0.13018 D20 -0.00381 -0.00003 -0.00061 0.00045 -0.00015 -0.00396 D21 -3.14154 -0.00004 0.00133 -0.00288 -0.00154 3.14011 D22 -0.00165 0.00005 0.00068 0.00026 0.00095 -0.00071 D23 -3.13470 0.00001 -0.00020 0.00032 0.00012 -3.13458 D24 -0.00465 0.00005 0.00056 0.00044 0.00099 -0.00365 D25 3.13230 0.00001 0.00041 -0.00021 0.00020 3.13250 D26 0.01651 -0.00003 -0.00016 -0.00083 -0.00099 0.01551 D27 -3.13439 0.00001 -0.00120 0.00228 0.00108 -3.13331 D28 -0.00725 -0.00001 -0.00026 0.00023 -0.00003 -0.00728 D29 3.13908 0.00002 -0.00012 0.00090 0.00078 3.13986 D30 -0.92608 0.00001 -0.00257 -0.00313 -0.00571 -0.93179 D31 1.22735 0.00002 -0.00117 -0.00456 -0.00573 1.22162 D32 -3.00631 0.00006 -0.00192 -0.00334 -0.00526 -3.01157 D33 -2.99067 -0.00029 -0.00451 -0.00306 -0.00756 -2.99823 D34 -0.83724 -0.00027 -0.00310 -0.00448 -0.00759 -0.84483 D35 1.21229 -0.00024 -0.00385 -0.00326 -0.00712 1.20517 D36 1.16739 0.00015 -0.00177 -0.00360 -0.00537 1.16202 D37 -2.96237 0.00017 -0.00037 -0.00503 -0.00539 -2.96776 D38 -0.91284 0.00020 -0.00112 -0.00381 -0.00492 -0.91776 D39 1.27868 0.00029 0.01016 0.00157 0.01173 1.29041 D40 -0.80040 0.00001 0.00910 0.00111 0.01022 -0.79018 D41 -2.91214 0.00006 0.00897 0.00166 0.01063 -2.90151 D42 -2.95882 0.00041 0.01198 0.00152 0.01351 -2.94531 D43 1.24530 0.00013 0.01093 0.00107 0.01199 1.25729 D44 -0.86645 0.00018 0.01079 0.00162 0.01241 -0.85405 D45 -0.84339 0.00018 0.01027 0.00078 0.01105 -0.83235 D46 -2.92247 -0.00010 0.00921 0.00032 0.00953 -2.91293 D47 1.24897 -0.00004 0.00908 0.00087 0.00995 1.25892 D48 -3.04987 0.00003 0.00485 0.00048 0.00533 -3.04454 D49 0.09157 0.00001 0.00234 0.00385 0.00619 0.09776 D50 1.17598 0.00005 0.00336 0.00156 0.00492 1.18090 D51 -1.96577 0.00003 0.00084 0.00494 0.00578 -1.95998 D52 -0.94440 0.00013 0.00546 0.00076 0.00622 -0.93818 D53 2.19704 0.00011 0.00295 0.00413 0.00708 2.20412 D54 1.10501 0.00009 0.00263 -0.00081 0.00183 1.10684 D55 -0.99631 0.00011 0.00237 -0.00024 0.00212 -0.99419 D56 -3.08792 0.00008 0.00268 -0.00105 0.00164 -3.08629 D57 -1.06385 -0.00007 0.00110 0.00033 0.00143 -1.06241 D58 3.11801 -0.00005 0.00083 0.00090 0.00173 3.11974 D59 1.02641 -0.00008 0.00115 0.00009 0.00124 1.02765 D60 -3.12941 0.00000 0.00209 -0.00087 0.00123 -3.12818 D61 1.05245 0.00002 0.00183 -0.00030 0.00152 1.05397 D62 -1.03916 -0.00001 0.00214 -0.00111 0.00104 -1.03812 D63 1.86518 0.00004 0.00097 -0.00173 -0.00076 1.86442 D64 -1.28054 0.00005 -0.00110 0.00182 0.00072 -1.27982 D65 -2.25321 -0.00003 0.00250 -0.00367 -0.00117 -2.25438 D66 0.88426 -0.00002 0.00043 -0.00012 0.00031 0.88457 D67 -0.17010 -0.00003 0.00156 -0.00261 -0.00105 -0.17115 D68 2.96737 -0.00003 -0.00051 0.00094 0.00043 2.96780 D69 0.00676 0.00000 0.00006 0.00012 0.00018 0.00695 D70 3.13927 0.00000 -0.00091 0.00149 0.00058 3.13985 D71 -3.13469 0.00002 0.00247 -0.00311 -0.00064 -3.13533 D72 -0.00217 0.00002 0.00149 -0.00174 -0.00024 -0.00242 D73 -3.14115 -0.00001 0.00062 -0.00133 -0.00071 3.14133 D74 0.00911 0.00001 0.00056 -0.00105 -0.00049 0.00863 D75 0.00030 -0.00003 -0.00176 0.00187 0.00011 0.00041 D76 -3.13262 -0.00001 -0.00182 0.00214 0.00033 -3.13229 D77 3.13530 -0.00001 -0.00124 0.00177 0.00053 3.13583 D78 -0.00465 -0.00000 -0.00093 0.00143 0.00050 -0.00415 D79 0.00266 -0.00000 -0.00028 0.00043 0.00015 0.00280 D80 -3.13729 0.00000 0.00003 0.00009 0.00012 -3.13717 D81 0.00093 0.00002 0.00083 -0.00072 0.00011 0.00104 D82 -3.13945 0.00000 0.00052 -0.00074 -0.00022 -3.13967 D83 3.13372 -0.00000 0.00090 -0.00101 -0.00012 3.13361 D84 -0.00666 -0.00002 0.00058 -0.00102 -0.00045 -0.00710 D85 0.00629 -0.00004 -0.00044 -0.00085 -0.00129 0.00500 D86 -3.12544 -0.00003 -0.00111 0.00069 -0.00042 -3.12586 D87 3.13862 -0.00000 0.00053 -0.00093 -0.00040 3.13822 D88 0.00689 0.00001 -0.00014 0.00062 0.00048 0.00736 D89 -2.95294 0.00001 0.00081 -0.00073 0.00007 -2.95287 D90 0.18818 0.00002 0.00123 -0.00100 0.00023 0.18841 D91 0.19827 -0.00003 -0.00019 -0.00066 -0.00086 0.19741 D92 -2.94380 -0.00002 0.00023 -0.00093 -0.00070 -2.94450 D93 3.14069 0.00001 0.00046 -0.00032 0.00014 3.14083 D94 -0.00129 -0.00001 -0.00075 0.00084 0.00009 -0.00119 D95 -0.00256 0.00001 0.00014 0.00002 0.00017 -0.00240 D96 3.13865 -0.00001 -0.00106 0.00118 0.00012 3.13877 D97 3.14078 -0.00002 -0.00073 0.00047 -0.00026 3.14052 D98 -0.00042 0.00000 0.00048 -0.00070 -0.00022 -0.00064 D99 -0.00200 -0.00001 -0.00042 0.00049 0.00006 -0.00194 D100 3.13998 0.00001 0.00079 -0.00068 0.00011 3.14008 D101 -3.13389 0.00001 0.00018 0.00010 0.00027 -3.13362 D102 0.02063 0.00001 -0.00014 0.00068 0.00054 0.02118 D103 0.00818 0.00000 -0.00024 0.00036 0.00012 0.00830 D104 -3.12049 0.00001 -0.00056 0.00095 0.00039 -3.12010 D105 3.13569 -0.00001 -0.00010 -0.00021 -0.00031 3.13538 D106 -0.00286 -0.00001 0.00009 -0.00055 -0.00046 -0.00332 D107 -0.00637 -0.00000 0.00032 -0.00047 -0.00016 -0.00653 D108 3.13827 -0.00000 0.00050 -0.00081 -0.00031 3.13796 D109 -0.00465 0.00000 0.00004 -0.00002 0.00002 -0.00463 D110 -3.13947 0.00000 -0.00013 0.00017 0.00005 -3.13943 D111 3.12418 -0.00000 0.00036 -0.00061 -0.00025 3.12393 D112 -0.01064 -0.00000 0.00019 -0.00041 -0.00022 -0.01086 D113 0.00108 -0.00000 -0.00019 0.00024 0.00006 0.00113 D114 -3.13885 0.00000 0.00009 -0.00008 0.00001 -3.13884 D115 3.13959 0.00000 -0.00037 0.00058 0.00021 3.13980 D116 -0.00033 0.00000 -0.00010 0.00025 0.00016 -0.00017 D117 -0.00076 -0.00000 0.00009 -0.00021 -0.00012 -0.00088 D118 -3.13899 -0.00000 -0.00017 0.00006 -0.00011 -3.13910 D119 3.13410 -0.00000 0.00025 -0.00040 -0.00014 3.13395 D120 -0.00414 -0.00000 -0.00001 -0.00012 -0.00013 -0.00428 D121 0.00253 0.00000 -0.00002 0.00010 0.00008 0.00262 D122 3.14077 0.00000 0.00024 -0.00017 0.00007 3.14084 D123 -3.14072 0.00000 -0.00030 0.00043 0.00013 -3.14058 D124 -0.00248 0.00000 -0.00003 0.00015 0.00012 -0.00236 Item Value Threshold Converged? Maximum Force 0.000693 0.000002 NO RMS Force 0.000153 0.000001 NO Maximum Displacement 0.081954 0.000006 NO RMS Displacement 0.013662 0.000004 NO Predicted change in Energy=-1.450720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760055 -1.552369 2.614760 2 9 0 -3.556894 -0.927100 1.739714 3 9 0 -6.936979 -0.984937 -1.495387 4 8 0 -0.780840 0.304214 -1.218806 5 7 0 -2.204432 2.005079 0.783713 6 7 0 1.569090 -1.036968 0.239739 7 7 0 -1.991692 2.743140 -0.325203 8 7 0 -3.831206 3.466355 0.758816 9 7 0 8.694835 0.783510 -1.734142 10 6 0 -1.506060 -0.180430 -0.114193 11 6 0 -0.867857 -1.538262 0.295283 12 6 0 -1.389216 0.834210 1.048629 13 6 0 -2.975125 -0.398231 -0.489237 14 6 0 -0.786538 -2.493534 -0.897867 15 6 0 0.499364 -1.350351 0.901825 16 6 0 -3.934585 -0.765635 0.452380 17 6 0 -3.417753 -0.236925 -1.802775 18 6 0 2.669688 -0.933337 1.066898 19 6 0 -5.269890 -0.968945 0.150553 20 6 0 -4.749312 -0.431517 -2.159350 21 6 0 -3.309180 2.438986 1.408598 22 6 0 2.418046 -1.175485 2.390001 23 6 0 -5.650134 -0.794308 -1.171354 24 6 0 3.973748 -0.573784 0.479037 25 6 0 -2.991232 3.607854 -0.295657 26 6 0 5.159298 -0.671283 1.219892 27 6 0 4.032301 -0.125656 -0.846749 28 6 0 6.376064 -0.320794 0.656615 29 6 0 5.244506 0.225862 -1.421554 30 6 0 6.419710 0.129878 -0.668270 31 6 0 7.679762 0.492015 -1.258968 32 1 0 -1.519189 -1.968250 1.063272 33 1 0 -0.345125 1.144468 1.135832 34 1 0 -1.722588 0.408244 1.994848 35 1 0 -0.128400 -2.078424 -1.661891 36 1 0 -1.777435 -2.652255 -1.329456 37 1 0 -0.388143 -3.458013 -0.575979 38 1 0 -1.020600 1.239975 -1.338216 39 1 0 -2.691918 0.039979 -2.558240 40 1 0 -5.980813 -1.250097 0.917167 41 1 0 -5.089610 -0.307275 -3.180147 42 1 0 -3.679823 1.985955 2.317615 43 1 0 3.097864 -1.145202 3.228530 44 1 0 -3.110612 4.364515 -1.057663 45 1 0 5.138157 -1.034894 2.241366 46 1 0 3.114556 -0.054439 -1.418446 47 1 0 7.291199 -0.399538 1.232395 48 1 0 5.286533 0.574818 -2.447147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448901 0.000000 3 F 8.744119 4.679123 0.000000 4 O 4.529624 4.239747 6.295749 0.000000 5 N 4.979593 3.367605 6.044129 2.988250 0.000000 6 N 2.561426 5.342070 8.681393 3.073808 4.877440 7 N 5.887860 4.492705 6.302678 2.865842 1.348958 8 N 7.050659 4.509973 5.877181 4.818180 2.186857 9 N 9.345053 12.849075 15.733341 9.501774 11.252814 10 C 3.803245 2.863635 5.661255 1.407478 2.463820 11 C 2.833773 3.113008 6.351922 2.386370 3.818411 12 C 3.573219 2.877263 6.368594 2.406715 1.451100 13 C 4.991833 2.363553 4.129509 2.416731 2.826706 14 C 3.951745 4.133452 6.360882 2.816102 5.007559 15 C 1.744396 4.163463 7.821722 2.978856 4.310843 16 C 5.228238 1.351277 3.585563 3.726063 3.283301 17 C 6.220860 3.611777 3.610950 2.754481 3.631618 18 C 2.534912 6.262831 9.942636 4.319967 5.698379 19 C 6.540102 2.336993 2.342768 4.862885 4.317724 20 C 7.375741 4.107330 2.352235 4.144236 4.590755 21 C 5.826183 3.391391 5.772114 4.225281 1.341351 22 C 1.715078 6.015354 10.131586 5.044390 5.836390 23 C 7.483304 3.587980 1.340637 4.991896 4.850950 24 C 3.980800 7.643606 11.095556 5.124418 6.701736 25 C 7.012174 5.002851 6.172682 4.080695 2.086380 26 C 4.698438 8.735426 12.401252 6.494928 7.847145 27 C 4.972439 8.057791 11.021987 4.846601 6.789350 28 C 6.073769 10.010213 13.502196 7.424898 8.891048 29 C 6.290011 9.422716 12.241734 6.029265 7.969660 30 C 6.755734 10.317375 13.428629 7.223669 8.944297 31 C 8.189483 11.716161 14.693073 8.462781 10.205841 32 H 2.788373 2.386170 6.071745 3.304109 4.041664 33 H 3.268269 3.869306 7.410142 2.537754 2.078860 34 H 3.223633 2.283181 6.427485 3.350416 2.061287 35 H 4.399526 4.964981 6.897839 2.509775 5.192869 36 H 4.817203 3.944926 5.424793 3.121883 5.132111 37 H 3.889814 4.670005 7.060359 3.836899 5.915492 38 H 5.156931 4.539015 6.322853 0.973341 2.547435 39 H 6.419627 4.489524 4.494513 2.348643 3.907417 40 H 6.957908 2.579979 2.608636 5.832494 4.987488 41 H 8.327652 5.190225 2.590447 4.773497 5.420648 42 H 5.685117 2.972367 5.828742 4.872231 2.128380 43 H 2.451091 6.822752 11.092301 6.076508 6.634435 44 H 7.967325 6.002139 6.591610 4.683999 3.127102 45 H 4.424363 8.710178 12.640203 6.985738 8.079592 46 H 4.904510 7.432614 10.094805 3.916962 6.114143 47 H 6.774644 10.872756 14.499122 8.465310 9.805636 48 H 7.115957 9.899080 12.359326 6.196375 8.282431 6 7 8 9 10 6 N 0.000000 7 N 5.223748 0.000000 8 N 7.050713 2.254318 0.000000 9 N 7.614892 10.955688 13.050448 0.000000 10 C 3.211771 2.971132 4.412198 10.373604 0.000000 11 C 2.488593 4.469722 5.834594 10.047600 1.555211 12 C 3.592657 2.427839 3.602151 10.461092 1.547677 13 C 4.646427 3.295794 4.150366 11.795519 1.531747 14 C 2.994113 5.403989 6.894554 10.066519 2.546037 15 C 1.296489 4.946476 6.478807 8.869466 2.534310 16 C 5.514461 4.085458 4.244329 12.910576 2.561485 17 C 5.447985 3.619069 4.521833 12.155690 2.551289 18 C 1.380669 6.097777 7.855814 6.862636 4.404397 19 C 6.839900 4.975189 4.702306 14.199884 3.854642 20 C 6.785602 4.587702 4.954999 13.505635 3.842447 21 C 6.102950 2.198715 1.322957 12.518537 3.525829 22 C 2.315932 6.494131 7.953653 7.761720 4.760223 23 C 7.359841 5.158847 5.018695 14.442450 4.320623 24 C 2.460525 6.872791 8.793083 5.387863 5.525843 25 C 6.531275 1.322000 1.355541 12.108274 4.073054 26 C 3.739521 8.073553 9.907664 4.831434 6.815256 27 C 2.842244 6.692570 8.792902 4.832522 5.586867 28 C 4.877877 8.964987 10.887667 3.508832 7.920967 29 C 4.226501 7.739588 9.880453 3.509053 6.887990 30 C 5.070948 8.814676 10.874278 2.596057 7.951171 31 C 6.474891 9.973791 12.059044 1.158073 9.281272 32 H 3.329109 4.934401 5.913801 10.941846 2.140770 33 H 3.037411 2.720580 4.205480 9.491465 2.160020 34 H 4.000524 3.302544 3.914855 11.071084 2.200335 35 H 2.753597 5.339108 7.093319 9.276064 2.809928 36 H 4.033702 5.492241 6.783527 11.028902 2.767747 37 H 3.218325 6.410036 7.847499 10.091201 3.493642 38 H 3.792217 2.056385 4.153771 9.734208 1.936867 39 H 5.210057 3.575451 4.903151 11.440722 2.725474 40 H 7.583230 5.779491 5.185635 15.051234 4.715009 41 H 7.521061 5.201234 5.598151 13.902937 4.717838 42 H 6.403649 3.226082 2.155077 13.076497 3.915631 43 H 3.358829 7.324738 8.682047 7.724903 5.770675 44 H 7.263531 2.101746 2.150707 12.355153 4.911339 45 H 4.092036 8.467324 10.144391 5.635709 7.101013 46 H 2.470507 5.924136 8.085794 5.651667 4.802815 47 H 5.842449 9.923437 11.784621 3.488573 8.902419 48 H 4.861748 7.885228 10.088228 3.488330 7.221662 11 12 13 14 15 11 C 0.000000 12 C 2.543221 0.000000 13 C 2.521056 2.529635 0.000000 14 C 1.530609 3.902044 3.057317 0.000000 15 C 1.507480 2.891469 3.861820 2.489839 0.000000 16 C 3.166457 3.064951 1.393625 3.836535 4.494863 17 C 3.549268 3.659618 1.395465 3.582519 4.888597 18 C 3.670906 4.427105 5.879780 4.270833 2.216181 19 C 4.441054 4.372361 2.449692 4.850155 5.830452 20 C 4.723960 4.814918 2.436826 4.641856 6.145213 21 C 4.797711 2.528071 3.429748 6.001104 5.396378 22 C 3.913644 4.509257 6.162826 4.776681 2.434459 23 C 5.057140 5.073048 2.788877 5.159140 6.513338 24 C 4.940154 5.573891 7.018206 5.314286 3.585130 25 C 5.598254 3.473710 4.010792 6.515387 6.180778 26 C 6.158990 6.721523 8.316521 6.569511 4.719883 27 C 5.226016 5.822942 7.021833 5.369420 4.127837 28 C 7.354399 7.860488 9.421449 7.644611 5.971241 29 C 6.589434 7.104798 8.295845 6.636479 5.513521 30 C 7.537888 8.026403 9.411369 7.672354 6.301331 31 C 8.921856 9.364212 10.719685 8.984550 7.721493 32 H 1.094957 2.805511 2.644805 2.158418 2.117173 33 H 2.859512 1.092698 3.455093 4.191161 2.644247 34 H 2.721759 1.089916 2.896537 4.202892 3.037174 35 H 2.160810 4.173729 3.507422 1.090502 2.738031 36 H 2.169813 4.238094 2.687201 1.092400 3.443455 37 H 2.162098 4.697306 4.007776 1.092040 2.722832 38 H 3.226492 2.448990 2.687871 3.766667 3.746714 39 H 3.736394 3.916291 2.133777 3.578547 4.908089 40 H 5.158691 5.044243 3.426049 5.641008 6.480970 41 H 5.605100 5.733974 3.423495 5.339004 6.999080 42 H 4.941365 2.860721 3.749581 6.227057 5.531817 43 H 4.948269 5.366928 7.159675 5.825266 3.493973 44 H 6.457801 4.456761 4.798460 7.242907 7.037841 45 H 6.333469 6.893676 8.584106 6.861809 4.838625 46 H 4.582381 5.211537 6.169751 4.630197 3.728576 47 H 8.291264 8.769578 10.409679 8.612356 6.866029 48 H 7.061342 7.540117 8.546065 6.978342 6.151332 16 17 18 19 20 16 C 0.000000 17 C 2.373262 0.000000 18 C 6.634921 6.765867 0.000000 19 C 1.384007 2.789580 7.992362 0.000000 20 C 2.756183 1.392142 8.105680 2.428062 0.000000 21 C 3.402217 4.181531 6.872858 4.128081 4.800418 22 C 6.654192 7.246849 1.368416 8.010128 8.521801 23 C 2.362296 2.385978 8.616759 1.386550 1.385364 24 C 7.910705 7.743025 1.474934 9.257910 9.114445 25 C 4.536175 4.151584 7.384103 5.132103 4.783379 26 C 9.126702 9.104449 2.508035 10.488091 10.471739 27 C 8.097443 7.511969 2.484171 9.393429 8.884436 28 C 10.322261 10.098242 3.778989 11.674949 11.476755 29 C 9.420743 8.682986 3.763751 10.698206 10.042553 30 C 10.453192 9.909457 4.266602 11.769649 11.282089 31 C 11.806924 11.134717 5.704570 13.107808 12.495818 32 H 2.766515 3.849190 4.314830 3.987408 4.814616 33 H 4.123084 4.470425 3.662120 5.448908 5.721783 34 H 2.941110 4.208536 4.685405 4.228643 5.208033 35 H 4.547593 3.772375 4.072691 5.563346 4.930780 36 H 3.374547 2.957785 5.336112 4.149844 3.801638 37 H 4.569866 4.589006 4.292245 5.527637 5.539543 38 H 3.964847 2.853663 4.911831 5.015199 4.167905 39 H 3.355155 1.083623 6.544905 3.873167 2.148090 40 H 2.153551 3.872193 8.657594 1.082661 3.413448 41 H 3.839197 2.167304 8.867697 3.400570 1.083174 42 H 3.333954 4.689082 7.099497 3.994484 5.199152 43 H 7.570100 8.282045 2.213792 8.917640 9.545509 44 H 5.410878 4.671486 8.123599 5.879461 5.186615 45 H 9.251358 9.497128 2.735513 10.616181 10.839392 46 H 7.327767 6.546149 2.673444 8.578870 7.907688 47 H 11.258804 11.131952 4.655179 12.620442 12.509151 48 H 9.758744 8.765771 4.633672 10.980406 10.090279 21 22 23 24 25 21 C 0.000000 22 C 6.843147 0.000000 23 C 4.752936 8.827461 0.000000 24 C 7.936113 2.536540 9.766859 0.000000 25 C 2.090892 7.704114 5.216861 8.160710 0.000000 26 C 9.023552 3.022886 11.071450 1.401392 9.329472 27 C 8.096995 3.766233 9.710922 1.400698 7.973257 28 C 10.098802 4.404660 12.173542 2.422118 10.202319 29 C 9.277565 4.947787 10.945160 2.422087 8.974012 30 C 10.212573 5.202913 12.115624 2.791806 10.039969 31 C 11.474469 6.616735 13.392103 4.229791 11.158250 32 H 4.769386 4.229717 4.841115 5.697213 5.925077 33 H 3.245889 3.819717 6.101235 4.694298 3.888356 34 H 2.642891 4.450752 5.186191 5.975810 4.134414 35 H 6.320779 4.870063 5.690266 4.865710 6.511234 36 H 5.980293 5.798040 4.298228 6.377053 6.459954 37 H 6.873543 4.677785 5.927761 5.334598 7.535326 38 H 3.770969 5.617681 5.059518 5.615661 3.252256 39 H 4.676756 7.216244 3.372021 7.350705 4.235399 40 H 4.581317 8.527347 2.163103 9.987124 5.831658 41 H 5.636352 9.388569 2.141644 9.777787 5.296387 42 H 1.081169 6.869058 4.876975 8.277064 3.151810 43 H 7.563647 1.079907 9.798447 2.941666 8.490496 44 H 3.135208 8.552430 5.751134 8.771340 1.080481 45 H 9.171633 2.727795 11.317763 2.162007 9.699411 46 H 7.448068 4.030650 8.799332 2.146713 7.207891 47 H 10.975258 5.068507 13.168597 3.406375 11.141029 48 H 9.603550 5.889803 11.095623 3.406648 9.074669 26 27 28 29 30 26 C 0.000000 27 C 2.416368 0.000000 28 C 1.385872 2.791309 0.000000 29 C 2.790943 1.386869 2.428588 0.000000 30 C 2.407416 2.407669 1.400118 1.399198 0.000000 31 C 3.721659 3.722286 2.455554 2.455147 1.437984 32 H 6.805061 6.153242 8.075550 7.532334 8.392050 33 H 5.796783 4.970483 6.895725 6.215145 7.074402 34 H 7.009015 6.440379 8.240784 7.761795 8.571272 35 H 6.184211 4.667890 7.125502 5.851121 6.981520 36 H 7.651254 6.353719 8.709749 7.589446 8.681625 37 H 6.462594 5.542404 7.557508 6.783263 7.695995 38 H 6.956146 5.257215 7.818311 6.347199 7.552441 39 H 8.741955 6.940588 9.627759 8.019566 9.306011 40 H 11.159245 10.229283 12.394511 11.560963 12.577397 41 H 11.159434 9.417377 12.090600 10.496229 11.788345 42 H 9.294944 8.599359 10.449922 9.834783 10.693975 43 H 2.916974 4.303550 4.247469 5.301996 5.276887 44 H 9.946755 8.439629 10.718577 9.331070 10.436035 45 H 1.084468 3.403834 2.133961 3.875281 3.386009 46 H 3.394451 1.083590 3.874824 2.148317 3.394228 47 H 2.149186 3.875341 1.084065 3.409329 2.156920 48 H 3.875065 2.150590 3.409184 1.084149 2.155566 31 32 33 34 35 31 C 0.000000 32 H 9.801347 0.000000 33 H 8.399975 3.327567 0.000000 34 H 9.949800 2.560649 1.782509 0.000000 35 H 8.230243 3.061527 4.273319 4.700712 0.000000 36 H 9.966443 2.501940 4.748079 4.518922 1.777389 37 H 9.008900 2.487128 4.910700 4.830925 1.774806 38 H 8.732814 4.038371 2.566379 3.506263 3.451458 39 H 10.462514 4.303908 4.513701 4.669671 3.444227 40 H 13.942088 4.521413 6.127212 4.695100 6.448907 41 H 12.937799 5.789071 6.576121 6.215254 5.482306 42 H 12.002666 4.677333 3.636609 2.534585 6.705837 43 H 6.619056 5.165552 4.634236 5.212669 5.932612 44 H 11.465992 6.865486 4.777870 5.186185 7.125318 45 H 4.587325 6.824905 6.003184 7.015215 6.637846 46 H 4.600560 5.594032 4.464426 5.938233 3.830476 47 H 2.674460 8.950553 7.791452 9.081972 8.139164 48 H 2.673232 8.068959 6.699091 8.299811 6.080940 36 37 38 39 40 36 H 0.000000 37 H 1.774009 0.000000 38 H 3.965139 4.801260 0.000000 39 H 3.097468 4.633863 2.392018 0.000000 40 H 4.968073 6.195348 5.990903 4.955762 0.000000 41 H 4.460324 6.229979 4.726894 2.501255 4.297807 42 H 6.199451 6.988908 4.581818 5.341979 4.210444 43 H 6.842147 5.654699 6.595907 8.271211 9.368872 44 H 7.147467 8.296735 3.769564 4.596591 6.607713 45 H 7.949343 6.659500 7.477883 9.246710 11.199612 46 H 5.539688 4.956104 4.333758 5.918039 9.466278 47 H 9.689063 8.461488 8.853364 10.687596 13.302974 48 H 7.846202 7.208810 6.438330 7.997130 11.899665 41 42 43 44 45 41 H 0.000000 42 H 6.121421 0.000000 43 H 10.431106 7.521366 0.000000 44 H 5.499727 4.168219 9.342034 0.000000 45 H 11.598684 9.321380 2.269242 10.396125 0.000000 46 H 8.394989 8.017789 4.773304 7.642646 4.295403 47 H 13.143952 11.279699 4.703683 11.667830 2.461156 48 H 10.439335 10.251333 6.321555 9.316895 4.959370 46 47 48 46 H 0.000000 47 H 4.958871 0.000000 48 H 2.484286 4.301986 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892370 0.0617642 0.0598218 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6960205861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000036 0.001044 -0.000646 Rot= 1.000000 -0.000007 0.000031 0.000052 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2310 2047. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255080 A.U. after 9 cycles NFock= 9 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 -0.000029457 -0.000032827 -0.000002396 2 9 0.000020216 0.000005551 0.000092607 3 9 0.000140665 0.000037669 0.000048979 4 8 -0.000056293 0.000176009 0.000013024 5 7 0.000098636 -0.000099807 0.000119144 6 7 -0.000079777 -0.000099614 0.000139116 7 7 -0.000148254 0.000008982 -0.000039001 8 7 0.000347142 -0.000215105 -0.000022307 9 7 -0.000058253 -0.000005165 -0.000006054 10 6 0.000018045 0.000085136 -0.000041840 11 6 0.000014954 -0.000101548 0.000008670 12 6 -0.000039383 0.000065247 0.000091357 13 6 -0.000040983 0.000025131 -0.000012261 14 6 -0.000017964 -0.000117544 -0.000087496 15 6 -0.000031064 0.000117844 -0.000037055 16 6 -0.000092665 -0.000009352 -0.000077945 17 6 -0.000056960 0.000021721 -0.000062596 18 6 -0.000033688 0.000003845 0.000043118 19 6 0.000126317 0.000016287 0.000086090 20 6 0.000063417 -0.000014880 0.000035114 21 6 -0.000194765 -0.000133541 0.000197730 22 6 0.000075160 0.000040295 -0.000005524 23 6 -0.000215407 -0.000048746 -0.000127255 24 6 0.000093440 -0.000059519 0.000068606 25 6 -0.000015307 0.000284271 -0.000257849 26 6 0.000071424 0.000034045 -0.000024176 27 6 0.000027185 0.000085912 -0.000218007 28 6 -0.000109992 -0.000054127 0.000100393 29 6 -0.000064254 -0.000042698 0.000091262 30 6 0.000019171 0.000047957 -0.000144948 31 6 0.000051378 0.000002141 0.000046749 32 1 -0.000006231 0.000004064 0.000019997 33 1 0.000027854 -0.000016390 -0.000009801 34 1 0.000010762 -0.000000190 -0.000013052 35 1 0.000010263 0.000019399 0.000018223 36 1 0.000045315 -0.000028889 0.000006684 37 1 0.000003515 0.000009880 -0.000021093 38 1 -0.000041693 -0.000027688 -0.000050485 39 1 0.000036030 0.000029522 0.000030979 40 1 -0.000021507 -0.000003791 -0.000003490 41 1 -0.000022167 0.000002238 -0.000009895 42 1 -0.000002694 -0.000026279 0.000021544 43 1 0.000041824 -0.000005345 -0.000010723 44 1 0.000009866 0.000021149 -0.000026547 45 1 -0.000012209 -0.000010803 0.000027603 46 1 0.000011485 -0.000005730 0.000028986 47 1 0.000021937 -0.000001391 0.000007435 48 1 0.000004967 0.000016678 -0.000031611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347142 RMS 0.000081115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330986 RMS 0.000055627 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= -1.35D-05 DEPred=-1.45D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 5.5117D-01 1.2672D-01 Trust test= 9.31D-01 RLast= 4.22D-02 DXMaxT set to 3.28D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00304 0.00370 0.00595 0.00675 0.00907 Eigenvalues --- 0.00988 0.01096 0.01263 0.01475 0.01515 Eigenvalues --- 0.01581 0.01678 0.01725 0.01736 0.01788 Eigenvalues --- 0.02001 0.02091 0.02103 0.02149 0.02154 Eigenvalues --- 0.02178 0.02184 0.02187 0.02192 0.02204 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02276 0.02287 0.02353 0.02414 0.02497 Eigenvalues --- 0.02559 0.02594 0.02712 0.03939 0.04830 Eigenvalues --- 0.05004 0.05444 0.05585 0.05649 0.05716 Eigenvalues --- 0.05998 0.06572 0.07438 0.09136 0.12628 Eigenvalues --- 0.14354 0.15892 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16044 0.16131 0.16851 Eigenvalues --- 0.17227 0.18617 0.19968 0.21831 0.22248 Eigenvalues --- 0.22484 0.22555 0.23276 0.23517 0.23780 Eigenvalues --- 0.24058 0.24487 0.24608 0.24828 0.24986 Eigenvalues --- 0.25000 0.25000 0.25000 0.25155 0.26396 Eigenvalues --- 0.27808 0.28136 0.28863 0.29188 0.29653 Eigenvalues --- 0.30294 0.31857 0.32755 0.33300 0.34257 Eigenvalues --- 0.34457 0.34567 0.34600 0.34841 0.35242 Eigenvalues --- 0.35353 0.35472 0.35481 0.35499 0.35549 Eigenvalues --- 0.35619 0.35702 0.35847 0.35994 0.36069 Eigenvalues --- 0.36373 0.38885 0.39759 0.41884 0.42487 Eigenvalues --- 0.42956 0.43577 0.44655 0.45636 0.46348 Eigenvalues --- 0.46634 0.46915 0.47184 0.47512 0.47588 Eigenvalues --- 0.47918 0.48117 0.48415 0.49317 0.52149 Eigenvalues --- 0.52825 0.53393 0.54923 0.56693 0.60194 Eigenvalues --- 0.61949 0.65271 1.29238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.90076091D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61845 0.24381 0.11968 0.00289 -0.03945 RFO-DIIS coefs: 0.05461 Iteration 1 RMS(Cart)= 0.00551730 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29643 0.00004 0.00027 -0.00004 0.00023 3.29666 R2 3.24103 0.00009 -0.00000 0.00035 0.00035 3.24138 R3 2.55354 0.00009 0.00008 0.00016 0.00024 2.55378 R4 2.53344 -0.00015 -0.00012 -0.00024 -0.00036 2.53308 R5 2.65975 0.00003 -0.00025 0.00019 -0.00006 2.65969 R6 1.83935 -0.00001 -0.00002 0.00002 0.00000 1.83935 R7 2.54916 0.00021 -0.00013 0.00041 0.00029 2.54945 R8 2.74218 -0.00017 -0.00017 -0.00016 -0.00033 2.74185 R9 2.53479 -0.00003 0.00017 -0.00011 0.00006 2.53485 R10 2.45001 -0.00010 -0.00008 -0.00019 -0.00027 2.44974 R11 2.60909 0.00002 0.00006 -0.00012 -0.00006 2.60903 R12 2.49822 -0.00005 -0.00000 -0.00003 -0.00003 2.49818 R13 2.50003 0.00001 -0.00018 0.00003 -0.00015 2.49988 R14 2.56160 0.00005 0.00005 -0.00010 -0.00005 2.56155 R15 2.18844 -0.00005 0.00002 -0.00009 -0.00007 2.18837 R16 2.93892 0.00020 0.00003 0.00055 0.00058 2.93951 R17 2.92468 -0.00004 -0.00010 0.00006 -0.00005 2.92464 R18 2.89458 0.00005 0.00033 -0.00034 -0.00001 2.89458 R19 2.89243 0.00013 0.00010 0.00017 0.00026 2.89270 R20 2.84872 0.00004 -0.00010 0.00017 0.00007 2.84880 R21 2.06917 0.00002 -0.00011 0.00025 0.00013 2.06930 R22 2.06490 0.00002 0.00003 0.00002 0.00005 2.06495 R23 2.05964 -0.00002 -0.00004 0.00004 0.00000 2.05964 R24 2.63357 0.00002 0.00011 -0.00018 -0.00007 2.63350 R25 2.63705 0.00002 0.00013 -0.00015 -0.00002 2.63703 R26 2.06075 -0.00000 0.00006 -0.00010 -0.00004 2.06071 R27 2.06434 -0.00004 -0.00007 0.00003 -0.00004 2.06430 R28 2.06366 -0.00001 -0.00002 0.00000 -0.00001 2.06364 R29 2.61539 -0.00006 -0.00002 -0.00009 -0.00011 2.61528 R30 2.63077 -0.00001 -0.00008 0.00005 -0.00004 2.63073 R31 2.04775 0.00001 -0.00002 0.00005 0.00003 2.04779 R32 2.58593 -0.00005 -0.00003 -0.00004 -0.00008 2.58585 R33 2.78722 0.00006 0.00000 0.00011 0.00011 2.78733 R34 2.62020 0.00008 0.00001 0.00013 0.00014 2.62034 R35 2.04593 0.00001 0.00002 -0.00001 0.00001 2.04594 R36 2.61796 0.00002 0.00003 0.00001 0.00004 2.61800 R37 2.04690 0.00002 0.00003 -0.00000 0.00002 2.04693 R38 2.04311 0.00003 -0.00002 0.00008 0.00006 2.04318 R39 2.04073 0.00002 0.00002 -0.00000 0.00001 2.04074 R40 2.64825 -0.00001 0.00002 -0.00013 -0.00011 2.64814 R41 2.64694 0.00014 0.00009 0.00005 0.00014 2.64708 R42 2.04181 0.00004 -0.00004 0.00010 0.00006 2.04188 R43 2.61892 -0.00009 -0.00001 -0.00013 -0.00013 2.61879 R44 2.04935 0.00003 -0.00002 0.00012 0.00010 2.04945 R45 2.62080 -0.00007 -0.00006 -0.00002 -0.00009 2.62072 R46 2.04769 -0.00003 -0.00002 0.00000 -0.00002 2.04767 R47 2.64584 0.00010 0.00005 0.00003 0.00008 2.64592 R48 2.04859 0.00002 0.00001 0.00005 0.00005 2.04864 R49 2.64410 0.00000 0.00004 -0.00009 -0.00004 2.64406 R50 2.04874 0.00003 0.00001 0.00006 0.00007 2.04882 R51 2.71740 -0.00002 -0.00006 0.00008 0.00002 2.71742 A1 1.56113 0.00003 -0.00009 0.00013 0.00003 1.56117 A2 1.87591 0.00003 -0.00009 0.00039 0.00030 1.87621 A3 2.09781 -0.00005 -0.00024 0.00019 -0.00005 2.09776 A4 1.91332 0.00003 0.00008 -0.00013 -0.00005 1.91327 A5 2.26355 0.00001 0.00013 -0.00009 0.00004 2.26360 A6 1.94972 0.00010 -0.00001 0.00038 0.00037 1.95009 A7 1.79288 0.00012 -0.00032 0.00083 0.00051 1.79339 A8 1.79120 0.00033 -0.00035 0.00135 0.00100 1.79220 A9 1.87112 0.00013 -0.00044 0.00136 0.00092 1.87203 A10 1.90183 -0.00003 -0.00029 0.00022 -0.00007 1.90175 A11 1.92941 -0.00008 0.00000 -0.00022 -0.00022 1.92919 A12 1.92153 -0.00012 -0.00016 -0.00022 -0.00038 1.92115 A13 1.91123 0.00003 0.00063 -0.00080 -0.00017 1.91105 A14 1.92793 0.00007 0.00024 -0.00029 -0.00005 1.92788 A15 1.94063 0.00012 0.00012 0.00027 0.00039 1.94102 A16 1.94904 -0.00006 -0.00045 0.00039 -0.00006 1.94898 A17 1.85816 -0.00004 0.00011 -0.00040 -0.00029 1.85787 A18 1.92118 -0.00003 -0.00017 0.00014 -0.00003 1.92115 A19 1.91056 -0.00000 0.00040 -0.00012 0.00027 1.91084 A20 1.88204 0.00000 0.00001 -0.00031 -0.00030 1.88174 A21 1.92773 -0.00013 -0.00021 0.00001 -0.00020 1.92753 A22 1.89892 0.00004 -0.00010 0.00027 0.00017 1.89909 A23 1.87759 0.00006 0.00023 -0.00004 0.00019 1.87778 A24 1.89467 0.00001 -0.00003 -0.00029 -0.00032 1.89435 A25 1.95300 0.00004 0.00010 -0.00003 0.00007 1.95307 A26 1.91129 -0.00001 0.00001 0.00010 0.00010 1.91139 A27 2.13216 0.00001 0.00046 -0.00045 0.00000 2.13216 A28 2.11560 -0.00003 -0.00029 0.00022 -0.00007 2.11553 A29 2.03543 0.00002 -0.00017 0.00024 0.00007 2.03550 A30 1.91839 -0.00005 -0.00001 -0.00052 -0.00053 1.91787 A31 1.92887 0.00005 0.00010 0.00014 0.00024 1.92911 A32 1.91859 0.00001 -0.00004 0.00014 0.00010 1.91869 A33 1.90281 0.00001 0.00001 0.00018 0.00018 1.90299 A34 1.89920 0.00000 -0.00004 0.00003 -0.00001 1.89919 A35 1.89552 -0.00003 -0.00003 0.00004 0.00001 1.89554 A36 1.98904 -0.00008 0.00002 -0.00026 -0.00024 1.98880 A37 2.11321 0.00008 -0.00005 0.00037 0.00033 2.11353 A38 2.18094 -0.00000 0.00002 -0.00011 -0.00009 2.18085 A39 2.07460 0.00001 0.00026 -0.00031 -0.00006 2.07454 A40 2.04866 0.00000 -0.00033 0.00042 0.00009 2.04875 A41 2.15990 -0.00001 0.00007 -0.00011 -0.00003 2.15986 A42 2.12742 -0.00001 0.00008 -0.00014 -0.00006 2.12736 A43 2.06384 -0.00004 -0.00012 -0.00028 -0.00040 2.06345 A44 2.09188 0.00005 0.00003 0.00042 0.00046 2.09234 A45 2.00357 -0.00001 -0.00001 -0.00006 -0.00007 2.00350 A46 2.07637 0.00003 -0.00001 -0.00004 -0.00005 2.07632 A47 2.20321 -0.00002 0.00002 0.00011 0.00013 2.20334 A48 2.04205 0.00001 0.00005 0.00005 0.00009 2.04214 A49 2.11445 0.00001 0.00002 0.00007 0.00009 2.11454 A50 2.12669 -0.00003 -0.00007 -0.00012 -0.00018 2.12651 A51 2.06676 0.00001 0.00005 0.00005 0.00010 2.06686 A52 2.12451 0.00001 0.00005 0.00008 0.00013 2.12463 A53 2.09191 -0.00002 -0.00010 -0.00012 -0.00022 2.09169 A54 1.92558 -0.00022 0.00015 -0.00071 -0.00057 1.92501 A55 2.13943 0.00009 -0.00013 0.00035 0.00022 2.13966 A56 2.21815 0.00012 -0.00003 0.00037 0.00034 2.21849 A57 1.92130 -0.00005 0.00009 -0.00018 -0.00009 1.92121 A58 2.10943 0.00006 0.00002 0.00029 0.00031 2.10974 A59 2.25241 -0.00001 -0.00010 -0.00011 -0.00021 2.25219 A60 2.06662 -0.00000 0.00006 -0.00003 0.00004 2.06666 A61 2.08176 0.00002 0.00002 0.00011 0.00013 2.08189 A62 2.13481 -0.00002 -0.00008 -0.00008 -0.00016 2.13464 A63 2.11801 -0.00005 -0.00004 0.00004 -0.00000 2.11801 A64 2.08541 0.00002 -0.00002 -0.00006 -0.00008 2.08533 A65 2.07976 0.00003 0.00006 0.00002 0.00009 2.07985 A66 2.00162 -0.00028 0.00042 -0.00134 -0.00091 2.00071 A67 2.12450 0.00012 -0.00021 0.00062 0.00041 2.12491 A68 2.15705 0.00016 -0.00021 0.00071 0.00050 2.15756 A69 2.10632 -0.00002 -0.00004 -0.00000 -0.00004 2.10628 A70 2.09993 -0.00000 0.00001 -0.00012 -0.00011 2.09982 A71 2.07687 0.00002 0.00003 0.00012 0.00015 2.07701 A72 2.10589 -0.00003 -0.00003 -0.00014 -0.00017 2.10572 A73 2.07716 -0.00000 -0.00004 -0.00018 -0.00021 2.07695 A74 2.10013 0.00004 0.00007 0.00032 0.00038 2.10051 A75 2.08676 0.00001 -0.00004 0.00014 0.00011 2.08687 A76 2.10240 -0.00000 0.00002 0.00009 0.00011 2.10251 A77 2.09400 -0.00001 0.00002 -0.00023 -0.00022 2.09378 A78 2.08703 0.00001 -0.00003 0.00022 0.00019 2.08722 A79 2.10313 0.00000 0.00003 0.00000 0.00004 2.10316 A80 2.09302 -0.00001 0.00000 -0.00022 -0.00022 2.09280 A81 2.10057 0.00000 0.00007 -0.00024 -0.00017 2.10040 A82 2.09103 -0.00002 -0.00006 0.00006 -0.00000 2.09103 A83 2.09158 0.00002 -0.00001 0.00018 0.00017 2.09175 A84 3.14104 0.00006 0.00034 0.00225 0.00259 3.14364 A85 3.14160 0.00000 0.00002 0.00006 0.00008 3.14168 D1 0.00577 0.00002 0.00041 0.00022 0.00063 0.00640 D2 -3.13819 -0.00001 0.00015 -0.00034 -0.00019 -3.13838 D3 -0.00580 -0.00002 -0.00063 0.00024 -0.00038 -0.00618 D4 3.12608 0.00000 -0.00020 0.00026 0.00006 3.12614 D5 -2.89651 0.00001 0.00217 -0.00293 -0.00075 -2.89726 D6 -0.81733 -0.00008 0.00157 -0.00230 -0.00073 -0.81806 D7 1.30452 -0.00006 0.00168 -0.00265 -0.00097 1.30355 D8 3.02824 0.00003 0.00059 -0.00014 0.00045 3.02868 D9 0.01332 0.00004 0.00084 0.00004 0.00088 0.01420 D10 -1.02155 0.00003 0.00008 0.00037 0.00045 -1.02110 D11 1.05646 -0.00002 -0.00015 0.00019 0.00004 1.05649 D12 3.12551 0.00002 -0.00007 0.00043 0.00036 3.12587 D13 1.96477 0.00001 -0.00025 0.00015 -0.00010 1.96467 D14 -2.24040 -0.00003 -0.00047 -0.00004 -0.00051 -2.24091 D15 -0.17135 0.00000 -0.00039 0.00020 -0.00019 -0.17153 D16 -0.01906 -0.00005 -0.00096 -0.00001 -0.00098 -0.02003 D17 3.12938 -0.00002 -0.00011 -0.00049 -0.00060 3.12878 D18 -3.01826 -0.00002 -0.00064 0.00017 -0.00047 -3.01874 D19 0.13018 0.00001 0.00021 -0.00031 -0.00010 0.13008 D20 -0.00396 -0.00001 -0.00006 -0.00062 -0.00068 -0.00465 D21 3.14011 0.00001 0.00021 -0.00003 0.00017 3.14028 D22 -0.00071 0.00000 -0.00045 0.00083 0.00038 -0.00032 D23 -3.13458 -0.00000 0.00007 -0.00003 0.00004 -3.13454 D24 -0.00365 -0.00002 -0.00048 -0.00004 -0.00052 -0.00418 D25 3.13250 -0.00002 -0.00019 -0.00015 -0.00034 3.13216 D26 0.01551 0.00003 0.00061 0.00000 0.00061 0.01613 D27 -3.13331 0.00000 -0.00029 0.00051 0.00022 -3.13310 D28 -0.00728 -0.00000 -0.00007 0.00002 -0.00004 -0.00732 D29 3.13986 -0.00001 -0.00036 0.00014 -0.00023 3.13964 D30 -0.93179 0.00003 0.00501 0.00028 0.00530 -0.92649 D31 1.22162 0.00003 0.00456 0.00094 0.00550 1.22711 D32 -3.01157 -0.00002 0.00440 0.00053 0.00493 -3.00664 D33 -2.99823 0.00005 0.00571 -0.00065 0.00506 -2.99317 D34 -0.84483 0.00006 0.00526 0.00000 0.00526 -0.83957 D35 1.20517 0.00001 0.00510 -0.00041 0.00469 1.20986 D36 1.16202 0.00003 0.00511 0.00037 0.00547 1.16749 D37 -2.96776 0.00003 0.00465 0.00102 0.00567 -2.96209 D38 -0.91776 -0.00002 0.00449 0.00061 0.00510 -0.91266 D39 1.29041 -0.00007 -0.00060 -0.00065 -0.00125 1.28916 D40 -0.79018 -0.00005 -0.00033 -0.00080 -0.00114 -0.79131 D41 -2.90151 -0.00006 -0.00039 -0.00071 -0.00110 -2.90261 D42 -2.94531 -0.00001 -0.00140 0.00100 -0.00040 -2.94571 D43 1.25729 0.00002 -0.00114 0.00084 -0.00029 1.25700 D44 -0.85405 0.00001 -0.00119 0.00094 -0.00025 -0.85430 D45 -0.83235 -0.00000 -0.00056 -0.00034 -0.00090 -0.83325 D46 -2.91293 0.00002 -0.00029 -0.00049 -0.00079 -2.91372 D47 1.25892 0.00001 -0.00035 -0.00040 -0.00075 1.25817 D48 -3.04454 0.00006 0.00078 -0.00006 0.00072 -3.04382 D49 0.09776 0.00006 0.00025 0.00065 0.00090 0.09866 D50 1.18090 -0.00007 0.00094 -0.00110 -0.00016 1.18074 D51 -1.95998 -0.00007 0.00041 -0.00039 0.00002 -1.95996 D52 -0.93818 0.00002 0.00057 -0.00011 0.00046 -0.93772 D53 2.20412 0.00002 0.00004 0.00059 0.00064 2.20476 D54 1.10684 -0.00001 -0.00067 0.00047 -0.00021 1.10663 D55 -0.99419 -0.00002 -0.00074 0.00049 -0.00025 -0.99444 D56 -3.08629 -0.00003 -0.00074 0.00026 -0.00048 -3.08677 D57 -1.06241 0.00000 -0.00006 -0.00032 -0.00038 -1.06280 D58 3.11974 -0.00001 -0.00013 -0.00030 -0.00042 3.11932 D59 1.02765 -0.00002 -0.00013 -0.00053 -0.00066 1.02699 D60 -3.12818 0.00002 -0.00021 0.00005 -0.00016 -3.12834 D61 1.05397 0.00001 -0.00028 0.00008 -0.00020 1.05377 D62 -1.03812 -0.00000 -0.00029 -0.00015 -0.00044 -1.03856 D63 1.86442 -0.00006 0.00030 -0.00175 -0.00146 1.86296 D64 -1.27982 -0.00009 0.00001 -0.00238 -0.00237 -1.28219 D65 -2.25438 0.00003 0.00001 -0.00104 -0.00102 -2.25541 D66 0.88457 0.00000 -0.00027 -0.00167 -0.00194 0.88263 D67 -0.17115 0.00001 0.00040 -0.00129 -0.00089 -0.17204 D68 2.96780 -0.00001 0.00012 -0.00192 -0.00181 2.96600 D69 0.00695 0.00002 0.00012 0.00023 0.00035 0.00730 D70 3.13985 0.00000 -0.00019 0.00052 0.00033 3.14018 D71 -3.13533 0.00002 0.00062 -0.00045 0.00018 -3.13515 D72 -0.00242 0.00001 0.00031 -0.00016 0.00015 -0.00226 D73 3.14133 -0.00001 0.00019 -0.00076 -0.00057 3.14076 D74 0.00863 -0.00001 0.00032 -0.00093 -0.00061 0.00802 D75 0.00041 -0.00002 -0.00031 -0.00009 -0.00040 0.00001 D76 -3.13229 -0.00002 -0.00018 -0.00026 -0.00044 -3.13273 D77 3.13583 -0.00001 -0.00043 0.00054 0.00011 3.13594 D78 -0.00415 -0.00001 -0.00031 0.00042 0.00012 -0.00403 D79 0.00280 0.00000 -0.00012 0.00026 0.00014 0.00294 D80 -3.13717 0.00000 -0.00000 0.00014 0.00014 -3.13703 D81 0.00104 0.00001 0.00013 0.00022 0.00035 0.00139 D82 -3.13967 0.00000 0.00017 -0.00020 -0.00003 -3.13969 D83 3.13361 0.00001 -0.00000 0.00038 0.00038 3.13399 D84 -0.00710 0.00000 0.00004 -0.00004 0.00001 -0.00710 D85 0.00500 0.00001 0.00075 -0.00065 0.00010 0.00509 D86 -3.12586 -0.00001 0.00027 -0.00067 -0.00040 -3.12626 D87 3.13822 0.00002 0.00019 0.00028 0.00046 3.13868 D88 0.00736 -0.00000 -0.00029 0.00026 -0.00003 0.00733 D89 -2.95287 -0.00001 -0.00006 -0.00030 -0.00036 -2.95322 D90 0.18841 0.00000 -0.00004 0.00007 0.00003 0.18844 D91 0.19741 -0.00001 0.00052 -0.00126 -0.00074 0.19667 D92 -2.94450 -0.00000 0.00054 -0.00089 -0.00035 -2.94485 D93 3.14083 0.00001 -0.00006 0.00031 0.00025 3.14107 D94 -0.00119 -0.00001 -0.00008 -0.00012 -0.00020 -0.00139 D95 -0.00240 0.00001 -0.00018 0.00043 0.00025 -0.00215 D96 3.13877 -0.00001 -0.00020 0.00000 -0.00020 3.13857 D97 3.14052 -0.00002 0.00006 -0.00054 -0.00048 3.14004 D98 -0.00064 0.00000 0.00008 -0.00011 -0.00003 -0.00067 D99 -0.00194 -0.00001 0.00001 -0.00013 -0.00012 -0.00205 D100 3.14008 0.00001 0.00004 0.00030 0.00034 3.14042 D101 -3.13362 0.00001 0.00002 0.00027 0.00029 -3.13333 D102 0.02118 0.00000 0.00002 0.00030 0.00032 0.02150 D103 0.00830 -0.00000 -0.00000 -0.00010 -0.00010 0.00819 D104 -3.12010 -0.00001 -0.00000 -0.00007 -0.00007 -3.12017 D105 3.13538 -0.00001 -0.00002 -0.00028 -0.00030 3.13508 D106 -0.00332 -0.00001 -0.00001 -0.00031 -0.00032 -0.00365 D107 -0.00653 0.00000 -0.00000 0.00008 0.00008 -0.00644 D108 3.13796 0.00000 0.00001 0.00005 0.00006 3.13801 D109 -0.00463 0.00000 0.00000 0.00009 0.00009 -0.00454 D110 -3.13943 -0.00000 0.00001 -0.00001 0.00000 -3.13943 D111 3.12393 0.00000 0.00000 0.00006 0.00006 3.12399 D112 -0.01086 0.00000 0.00001 -0.00005 -0.00003 -0.01090 D113 0.00113 -0.00000 0.00000 -0.00005 -0.00005 0.00108 D114 -3.13884 0.00000 0.00000 0.00004 0.00004 -3.13880 D115 3.13980 -0.00000 -0.00001 -0.00002 -0.00003 3.13977 D116 -0.00017 0.00000 -0.00001 0.00007 0.00006 -0.00011 D117 -0.00088 -0.00000 -0.00000 -0.00006 -0.00006 -0.00094 D118 -3.13910 -0.00001 0.00000 -0.00019 -0.00019 -3.13929 D119 3.13395 0.00000 -0.00001 0.00004 0.00003 3.13398 D120 -0.00428 -0.00000 -0.00001 -0.00009 -0.00009 -0.00437 D121 0.00262 0.00000 0.00000 0.00004 0.00004 0.00266 D122 3.14084 0.00000 -0.00001 0.00017 0.00016 3.14101 D123 -3.14058 -0.00000 0.00000 -0.00005 -0.00005 -3.14063 D124 -0.00236 0.00000 -0.00000 0.00008 0.00008 -0.00228 Item Value Threshold Converged? Maximum Force 0.000331 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.024794 0.000006 NO RMS Displacement 0.005517 0.000004 NO Predicted change in Energy=-2.398005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756513 -1.553342 2.611515 2 9 0 -3.551544 -0.925918 1.741941 3 9 0 -6.942052 -0.985641 -1.482267 4 8 0 -0.785553 0.303943 -1.226332 5 7 0 -2.200923 2.004885 0.780248 6 7 0 1.569150 -1.037528 0.238027 7 7 0 -1.990909 2.742315 -0.329791 8 7 0 -3.825860 3.467564 0.759144 9 7 0 8.695856 0.785713 -1.728052 10 6 0 -1.506748 -0.180938 -0.119229 11 6 0 -0.867691 -1.539112 0.288954 12 6 0 -1.385905 0.833652 1.043194 13 6 0 -2.977101 -0.398535 -0.489300 14 6 0 -0.783372 -2.492745 -0.905477 15 6 0 0.498339 -1.350781 0.898140 16 6 0 -3.933493 -0.765301 0.455624 17 6 0 -3.423915 -0.237854 -1.801487 18 6 0 2.668477 -0.933509 1.066776 19 6 0 -5.269706 -0.968753 0.158215 20 6 0 -4.756547 -0.432919 -2.153689 21 6 0 -3.303784 2.439680 1.407913 22 6 0 2.414892 -1.175734 2.389452 23 6 0 -5.654285 -0.795130 -1.162648 24 6 0 3.973383 -0.573926 0.480664 25 6 0 -2.989107 3.608469 -0.297933 26 6 0 5.157780 -0.670625 1.223359 27 6 0 4.033660 -0.126134 -0.845237 28 6 0 6.375174 -0.319814 0.661818 29 6 0 5.246612 0.225691 -1.418167 30 6 0 6.420751 0.130515 -0.663164 31 6 0 7.681584 0.493187 -1.251893 32 1 0 -1.519782 -1.970661 1.055522 33 1 0 -0.341246 1.142984 1.127155 34 1 0 -1.716836 0.408013 1.990418 35 1 0 -0.124510 -2.075331 -1.667588 36 1 0 -1.773297 -2.652292 -1.338931 37 1 0 -0.384018 -3.457109 -0.584458 38 1 0 -1.026234 1.239507 -1.345432 39 1 0 -2.700222 0.038964 -2.559061 40 1 0 -5.978278 -1.249274 0.927239 41 1 0 -5.100296 -0.309184 -3.173404 42 1 0 -3.672646 1.987153 2.317945 43 1 0 3.093660 -1.145494 3.228841 44 1 0 -3.109829 4.365132 -1.059774 45 1 0 5.135103 -1.033928 2.244969 46 1 0 3.116603 -0.055587 -1.418104 47 1 0 7.289561 -0.397891 1.238931 48 1 0 5.290189 0.574437 -2.443807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439501 0.000000 3 F 8.737805 4.679169 0.000000 4 O 4.533933 4.239565 6.295317 0.000000 5 N 4.976037 3.367290 6.044876 2.987112 0.000000 6 N 2.561228 5.338138 8.683471 3.080344 4.874806 7 N 5.886618 4.492615 6.303941 2.863970 1.349109 8 N 7.045488 4.510412 5.879252 4.816023 2.186388 9 N 9.345384 12.844040 15.739831 9.506890 11.248011 10 C 3.803000 2.863589 5.661091 1.407447 2.463486 11 C 2.834172 3.112916 6.351489 2.387403 3.818219 12 C 3.570340 2.876513 6.368559 2.406608 1.450924 13 C 4.988838 2.363590 4.129348 2.416521 2.826771 14 C 3.952589 4.138423 6.366584 2.815034 5.007973 15 C 1.744517 4.158613 7.820427 2.983265 4.308179 16 C 5.221592 1.351404 3.585443 3.725826 3.283460 17 C 6.219411 3.611870 3.610869 2.754142 3.631934 18 C 2.534960 6.256562 9.942968 4.326657 5.694499 19 C 6.532667 2.337114 2.342692 4.862546 4.318203 20 C 7.372676 4.107434 2.352178 4.143881 4.591524 21 C 5.820558 3.391196 5.772604 4.223992 1.341385 22 C 1.715262 6.006667 10.128117 5.050365 5.831948 23 C 7.477802 3.588212 1.340446 4.991650 4.851870 24 C 3.980959 7.638013 11.098168 5.131468 6.697915 25 C 7.009911 5.003808 6.175295 4.078905 2.086909 26 C 4.698651 8.728483 12.402644 6.501844 7.842525 27 C 4.972500 8.054097 11.027730 4.853351 6.786271 28 C 6.073901 10.003688 13.505145 7.431702 8.886377 29 C 6.290015 9.419131 12.248876 6.035722 7.966450 30 C 6.755923 10.312481 13.434331 7.230357 8.940356 31 C 8.189677 11.711536 14.700025 8.469290 10.201900 32 H 2.788689 2.385523 6.067261 3.304508 4.042857 33 H 3.267809 3.868376 7.410180 2.537774 2.078849 34 H 3.217162 2.281943 6.426872 3.350462 2.061274 35 H 4.399931 4.968964 6.906566 2.508511 5.191488 36 H 4.818056 3.954024 5.432706 3.118917 5.134499 37 H 3.890937 4.674643 7.065552 3.836502 5.915822 38 H 5.160972 4.538517 6.321939 0.973341 2.546412 39 H 6.420227 4.489362 4.494711 2.347837 3.907062 40 H 6.948859 2.580181 2.608464 5.832216 4.987942 41 H 8.325589 5.190339 2.590290 4.773262 5.421499 42 H 5.677916 2.971940 5.828218 4.871386 2.128566 43 H 2.451467 6.813063 11.087633 6.082576 6.629714 44 H 7.965884 6.003327 6.595089 4.682228 3.127708 45 H 4.424500 8.701870 12.639316 6.992425 8.074470 46 H 4.904195 7.430178 10.101765 3.923374 6.111823 47 H 6.774937 10.865606 14.501351 8.472164 9.800663 48 H 7.116035 9.896858 12.368756 6.202423 8.279944 6 7 8 9 10 6 N 0.000000 7 N 5.223376 0.000000 8 N 7.047946 2.253621 0.000000 9 N 7.614435 10.954013 13.044993 0.000000 10 C 3.212869 2.970548 4.411506 10.373807 0.000000 11 C 2.488448 4.469349 5.834264 10.046620 1.555520 12 C 3.589145 2.427779 3.601604 10.455813 1.547652 13 C 4.648195 3.295900 4.150388 11.798088 1.531744 14 C 2.993262 5.403278 6.895867 10.063830 2.546745 15 C 1.296346 4.945463 6.475682 8.869092 2.534550 16 C 5.513668 4.085814 4.245097 12.910249 2.561450 17 C 5.452504 3.619503 4.522003 12.163138 2.551227 18 C 1.380640 6.096881 7.851146 6.862659 4.405165 19 C 6.839667 4.976011 4.703904 14.201165 3.854540 20 C 6.789720 4.588842 4.956263 13.514192 3.842358 21 C 6.099598 2.198828 1.322879 12.512444 3.525499 22 C 2.315817 6.492802 7.947647 7.762192 4.760501 23 C 7.361974 5.160183 5.020656 14.448021 4.320650 24 C 2.460515 6.872195 8.788593 5.387838 5.526857 25 C 6.530716 1.321982 1.355516 12.105848 4.072951 26 C 3.739487 8.072434 9.901811 4.832157 6.816030 27 C 2.842167 6.692468 8.789810 4.831863 5.588042 28 C 4.877764 8.963888 10.881856 3.509877 7.921744 29 C 4.226396 7.739488 9.877255 3.508125 6.889155 30 C 5.070947 8.814118 10.869770 2.596030 7.952240 31 C 6.474936 9.973263 12.054561 1.158036 9.282393 32 H 3.328743 4.934896 5.914400 10.940984 2.140868 33 H 3.032292 2.720650 4.204953 9.484149 2.159777 34 H 3.994767 3.302643 3.914699 11.063175 2.200366 35 H 2.752614 5.336933 7.093144 9.272976 2.810110 36 H 4.033140 5.492495 6.787309 11.026081 2.768810 37 H 3.216477 6.409354 7.848735 10.087292 3.494318 38 H 3.798454 2.054400 4.151070 9.740194 1.937042 39 H 5.216328 3.575035 4.902330 11.450712 2.724980 40 H 7.581788 5.780313 5.187458 15.050646 4.714978 41 H 7.526611 5.202507 5.599371 13.914800 4.717841 42 H 6.399311 3.226300 2.155215 13.068795 3.915552 43 H 3.358683 7.323371 8.675221 7.725603 5.770936 44 H 7.264012 2.101997 2.150998 12.354475 4.911339 45 H 4.091925 8.465782 10.137552 5.636928 7.101494 46 H 2.470140 5.924472 8.083984 5.650833 4.803974 47 H 5.842435 9.922142 11.778137 3.490211 8.903186 48 H 4.861769 7.885630 10.086200 3.486475 7.223061 11 12 13 14 15 11 C 0.000000 12 C 2.543115 0.000000 13 C 2.521152 2.529571 0.000000 14 C 1.530749 3.901959 3.061269 0.000000 15 C 1.507519 2.888454 3.861405 2.489960 0.000000 16 C 3.166339 3.064652 1.393587 3.841865 4.492186 17 C 3.549295 3.659757 1.395455 3.586062 4.889854 18 C 3.671001 4.422831 5.880487 4.270394 2.216316 19 C 4.440736 4.372158 2.449584 4.856046 5.827845 20 C 4.723703 4.815132 2.436760 4.646185 6.145727 21 C 4.797646 2.527964 3.429519 6.002755 5.392921 22 C 3.914012 4.505120 6.161562 4.777025 2.434714 23 C 5.056890 5.073238 2.788907 5.164671 6.512325 24 C 4.940074 5.569532 7.020030 5.313188 3.585209 25 C 5.598431 3.473973 4.011589 6.516071 6.179565 26 C 6.159033 6.716779 8.317663 6.568816 4.720039 27 C 5.225528 5.818854 7.025074 5.367334 4.127666 28 C 7.354238 7.855590 9.423180 7.643482 5.971259 29 C 6.588892 7.100577 8.299512 6.634263 5.513314 30 C 7.537611 8.021842 9.414338 7.670697 6.301340 31 C 8.921578 9.359632 10.723072 8.982832 7.721520 32 H 1.095026 2.807534 2.642317 2.158793 2.117033 33 H 2.858909 1.092725 3.454987 4.188746 2.641252 34 H 2.721639 1.089916 2.896168 4.203803 3.032066 35 H 2.160533 4.171527 3.512447 1.090480 2.737859 36 H 2.170093 4.239859 2.692664 1.092379 3.443654 37 H 2.162291 4.697198 4.010987 1.092033 2.722733 38 H 3.227550 2.449412 2.687383 3.765933 3.750671 39 H 3.736266 3.916019 2.133537 3.580252 4.910644 40 H 5.158440 5.043998 3.425989 5.647311 6.477477 41 H 5.604962 5.734325 3.423501 5.342965 7.000508 42 H 4.941570 2.860898 3.749122 6.229594 5.527636 43 H 4.948755 5.362889 7.157979 5.825723 3.494281 44 H 6.458045 4.457100 4.799539 7.243389 7.037326 45 H 6.333621 6.888808 8.584161 6.861618 4.838794 46 H 4.581430 5.207813 6.173615 4.627346 3.727978 47 H 8.291297 8.764629 10.411106 8.611570 6.866210 48 H 7.060777 7.536353 8.550723 6.975830 6.151171 16 17 18 19 20 16 C 0.000000 17 C 2.373272 0.000000 18 C 6.632330 6.769647 0.000000 19 C 1.383948 2.789550 7.990086 0.000000 20 C 2.756159 1.392122 8.108821 2.428034 0.000000 21 C 3.402247 4.181372 6.867509 4.128440 4.800766 22 C 6.649070 7.248121 1.368375 8.004643 8.521822 23 C 2.362376 2.386048 8.617300 1.386623 1.385386 24 C 7.909231 7.748624 1.474993 9.257135 9.119834 25 C 4.537573 4.152581 7.382429 5.134215 4.785446 26 C 9.124122 9.109471 2.508038 10.485984 10.476394 27 C 8.097920 7.519463 2.484225 9.395188 8.892351 28 C 10.320348 10.104293 3.778917 11.673816 11.482817 29 C 9.421649 8.691366 3.763703 10.700683 10.051763 30 C 10.452968 9.917103 4.266662 11.770720 11.290311 31 C 11.807176 11.143096 5.704641 13.109599 12.505119 32 H 2.763833 3.845887 4.314780 3.983831 4.810440 33 H 4.122710 4.470627 3.657035 5.448669 5.722088 34 H 2.940377 4.208302 4.678009 4.227923 5.207747 35 H 4.553302 3.778932 4.072012 5.570557 4.938580 36 H 3.383432 2.961082 5.335823 4.159401 3.806471 37 H 4.574536 4.591921 4.291021 5.532940 5.543214 38 H 3.964242 2.852973 4.918500 5.014421 4.167196 39 H 3.355015 1.083641 6.550979 3.873155 2.148365 40 H 2.153555 3.872169 8.653644 1.082666 3.413383 41 H 3.839183 2.167372 8.872585 3.400502 1.083187 42 H 3.333508 4.688522 7.092639 3.994048 5.198759 43 H 7.564136 8.282922 2.213649 8.910998 9.544901 44 H 5.412596 4.672929 8.123216 5.882083 5.189376 45 H 9.247343 9.500755 2.735410 10.612203 10.842239 46 H 7.329284 6.554279 2.673237 8.581890 7.916436 47 H 11.256353 11.137698 4.655206 12.618598 12.514784 48 H 9.761040 8.775420 4.633732 10.984687 10.101279 21 22 23 24 25 21 C 0.000000 22 C 6.836512 0.000000 23 C 4.753592 8.824619 0.000000 24 C 7.930874 2.536639 9.769411 0.000000 25 C 2.091651 7.701548 5.219444 8.159345 0.000000 26 C 9.016990 3.022968 11.072907 1.401336 9.327204 27 C 8.093095 3.766336 9.716203 1.400773 7.972833 28 C 10.092259 4.404674 12.176309 2.421981 10.200113 29 C 9.273497 4.947786 10.951571 2.421994 8.973582 30 C 10.207262 5.203043 12.120760 2.791808 10.038675 31 C 11.469164 6.616852 13.398251 4.229804 11.157001 32 H 4.770530 4.230005 4.836969 5.697033 5.925998 33 H 3.246056 3.816562 6.101464 4.688470 3.888529 34 H 2.642988 4.442822 5.185834 5.968430 4.134990 35 H 6.320745 4.870052 5.698446 4.864353 6.510564 36 H 5.984624 5.798448 4.306064 6.376117 6.462120 37 H 6.875078 4.677897 5.932634 5.332371 7.535979 38 H 3.769425 5.623531 5.058855 5.623107 3.249939 39 H 4.675961 7.219949 3.372266 7.358842 4.235270 40 H 4.581741 8.519905 2.163064 9.984542 5.833854 41 H 5.636682 9.390120 2.141539 9.785395 5.298440 42 H 1.081202 6.860546 4.876732 8.270216 3.152572 43 H 7.556225 1.079914 9.794615 2.941611 8.487541 44 H 3.135995 8.551076 5.754402 8.771495 1.080516 45 H 9.164138 2.727734 11.317234 2.161937 9.696443 46 H 7.445408 4.030461 8.805718 2.146641 7.208314 47 H 10.968105 5.068642 13.170745 3.406317 11.138397 48 H 9.600586 5.889892 11.103990 3.406648 9.075069 26 27 28 29 30 26 C 0.000000 27 C 2.416445 0.000000 28 C 1.385802 2.791311 0.000000 29 C 2.790866 1.386823 2.428491 0.000000 30 C 2.407466 2.407742 1.400161 1.399175 0.000000 31 C 3.721682 3.722402 2.455599 2.455258 1.437996 32 H 6.805005 6.152714 8.075310 7.531744 8.391715 33 H 5.791176 4.963950 6.889602 6.208401 7.067881 34 H 7.000870 6.433853 8.232590 7.755082 8.563810 35 H 6.183313 4.665405 7.124175 5.848577 6.979618 36 H 7.650632 6.351848 8.708676 7.587370 8.680041 37 H 6.460977 5.538889 7.555297 6.779534 7.692992 38 H 6.963427 5.264761 7.825688 6.354660 7.559957 39 H 8.749766 6.950512 9.636680 8.030484 9.316381 40 H 11.155012 10.229468 12.391212 11.561773 12.576531 41 H 11.166481 9.427780 12.099400 10.508352 11.799542 42 H 9.286459 8.594118 10.441434 9.829264 10.686945 43 H 2.916855 4.303581 4.247315 5.301889 5.276877 44 H 9.946100 8.440790 10.718111 9.332391 10.436534 45 H 1.084523 3.403916 2.134034 3.875260 3.386157 46 H 3.394408 1.083581 3.874814 2.148500 3.394402 47 H 2.149213 3.875371 1.084093 3.409203 2.156851 48 H 3.875026 2.150602 3.409074 1.084187 2.155442 31 32 33 34 35 31 C 0.000000 32 H 9.801012 0.000000 33 H 8.393325 3.329994 0.000000 34 H 9.942341 2.563386 1.782597 0.000000 35 H 8.228316 3.061546 4.267916 4.699308 0.000000 36 H 9.964758 2.502458 4.747259 4.522523 1.777470 37 H 9.005790 2.487775 4.908391 4.831724 1.774775 38 H 8.740243 4.038979 2.567531 3.506595 3.450368 39 H 10.473629 4.300842 4.513514 4.669154 3.449530 40 H 13.941901 4.518301 6.126907 4.694340 6.456167 41 H 12.950385 5.784843 6.576638 6.215081 5.490465 42 H 11.995592 4.678977 3.637145 2.534985 6.706527 43 H 6.619010 5.166049 4.631716 5.204609 5.932641 44 H 11.466624 6.866222 4.778070 5.186800 7.124684 45 H 4.587449 6.824936 5.998238 7.006644 6.637481 46 H 4.600851 5.593067 4.457762 5.932544 3.827064 47 H 2.674304 8.950517 7.785628 9.073555 8.138188 48 H 2.673206 8.068366 6.692390 8.293880 6.078055 36 37 38 39 40 36 H 0.000000 37 H 1.773995 0.000000 38 H 3.962858 4.801014 0.000000 39 H 3.096896 4.635341 2.390906 0.000000 40 H 4.978539 6.201250 5.990142 4.955754 0.000000 41 H 4.463672 6.233406 4.726300 2.501796 4.297662 42 H 6.205217 6.991352 4.580699 5.340996 4.210043 43 H 6.842680 5.655004 6.601949 8.274770 9.359925 44 H 7.149020 8.297194 3.767293 4.596886 6.610429 45 H 7.949179 6.658691 7.484756 9.253222 11.193303 46 H 5.537172 4.951734 4.341158 5.928421 9.467966 47 H 9.688297 8.459751 8.860725 10.696324 13.298780 48 H 7.843811 7.204663 6.445615 8.009162 11.902446 41 42 43 44 45 41 H 0.000000 42 H 6.120970 0.000000 43 H 10.432118 7.511731 0.000000 44 H 5.502602 4.168997 9.340369 0.000000 45 H 11.603768 9.311751 2.268907 10.394715 0.000000 46 H 8.406119 8.014035 4.773104 7.644581 4.295300 47 H 13.152381 11.270434 4.703640 11.666951 2.461371 48 H 10.453482 10.247071 6.321537 9.319078 4.959387 46 47 48 46 H 0.000000 47 H 4.958889 0.000000 48 H 2.484648 4.301798 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895212 0.0617678 0.0598121 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7626228917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000445 -0.000090 0.000902 Rot= 1.000000 0.000063 -0.000028 0.000021 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1311 825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3685 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255218 A.U. after 8 cycles NFock= 8 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 0.000009184 0.000011240 0.000002678 2 9 -0.000028572 -0.000000065 0.000007203 3 9 0.000013288 0.000002705 0.000004634 4 8 0.000097925 -0.000022701 0.000045002 5 7 -0.000003509 0.000009831 -0.000075531 6 7 -0.000028536 0.000048144 -0.000037482 7 7 0.000062248 -0.000010329 -0.000010857 8 7 -0.000052818 0.000011645 0.000031262 9 7 0.000068743 -0.000003169 0.000049034 10 6 -0.000053234 0.000035891 0.000000319 11 6 0.000005989 -0.000048123 0.000004598 12 6 0.000023384 0.000027202 0.000039008 13 6 0.000009446 -0.000018630 -0.000045307 14 6 -0.000008063 -0.000001002 -0.000020266 15 6 -0.000014113 -0.000051112 0.000032434 16 6 -0.000071381 -0.000027970 0.000006032 17 6 -0.000017171 -0.000001761 -0.000031872 18 6 -0.000002667 -0.000025260 0.000011183 19 6 0.000052644 -0.000000186 0.000057212 20 6 0.000003987 0.000005211 0.000000217 21 6 -0.000014484 0.000015433 0.000030123 22 6 0.000005421 0.000000577 -0.000013523 23 6 -0.000021633 0.000007206 -0.000034212 24 6 0.000012757 -0.000007436 0.000031634 25 6 0.000005806 -0.000045358 0.000047044 26 6 0.000037450 -0.000009993 0.000042787 27 6 0.000026231 0.000033641 -0.000096750 28 6 -0.000011489 -0.000025102 0.000060117 29 6 -0.000028779 0.000009005 -0.000041792 30 6 0.000051609 -0.000004807 0.000044429 31 6 -0.000150838 0.000017043 -0.000110042 32 1 0.000026293 0.000024511 -0.000022478 33 1 -0.000001088 0.000001277 0.000008641 34 1 0.000017650 0.000020822 -0.000017264 35 1 0.000001508 -0.000003963 -0.000008446 36 1 0.000007473 0.000008763 0.000002269 37 1 -0.000007932 0.000012512 -0.000001111 38 1 -0.000042724 -0.000004037 0.000007258 39 1 -0.000008274 0.000008069 0.000005527 40 1 -0.000013697 -0.000004347 0.000003899 41 1 -0.000004297 0.000003396 -0.000011970 42 1 0.000007423 0.000004513 0.000001335 43 1 0.000009583 -0.000007493 0.000006680 44 1 0.000006833 -0.000009487 0.000004910 45 1 0.000003453 0.000005687 -0.000008080 46 1 0.000030927 0.000007106 0.000001340 47 1 -0.000002750 -0.000006361 0.000012483 48 1 -0.000009207 0.000007265 -0.000014311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150838 RMS 0.000031971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167329 RMS 0.000024101 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= -1.38D-06 DEPred=-2.40D-06 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 5.5117D-01 5.1805D-02 Trust test= 5.76D-01 RLast= 1.73D-02 DXMaxT set to 3.28D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00324 0.00391 0.00543 0.00674 0.00925 Eigenvalues --- 0.00977 0.01092 0.01262 0.01467 0.01490 Eigenvalues --- 0.01579 0.01705 0.01727 0.01780 0.01934 Eigenvalues --- 0.02054 0.02101 0.02107 0.02149 0.02154 Eigenvalues --- 0.02181 0.02184 0.02186 0.02196 0.02207 Eigenvalues --- 0.02211 0.02216 0.02237 0.02240 0.02271 Eigenvalues --- 0.02275 0.02286 0.02399 0.02478 0.02498 Eigenvalues --- 0.02550 0.02686 0.02816 0.03921 0.04896 Eigenvalues --- 0.05008 0.05453 0.05641 0.05664 0.05719 Eigenvalues --- 0.06002 0.06757 0.07525 0.09166 0.12570 Eigenvalues --- 0.14254 0.15883 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16003 0.16022 0.16055 0.16177 0.16860 Eigenvalues --- 0.17194 0.18743 0.19930 0.21885 0.22179 Eigenvalues --- 0.22509 0.22588 0.23259 0.23542 0.23801 Eigenvalues --- 0.24140 0.24383 0.24615 0.24870 0.24987 Eigenvalues --- 0.25000 0.25000 0.25139 0.25607 0.26687 Eigenvalues --- 0.27804 0.28074 0.28674 0.29275 0.29687 Eigenvalues --- 0.30092 0.31803 0.32662 0.33839 0.34321 Eigenvalues --- 0.34458 0.34568 0.34611 0.34840 0.35194 Eigenvalues --- 0.35358 0.35462 0.35482 0.35514 0.35567 Eigenvalues --- 0.35624 0.35705 0.35846 0.35991 0.36068 Eigenvalues --- 0.36791 0.38904 0.39854 0.41898 0.42473 Eigenvalues --- 0.42984 0.43445 0.45111 0.45622 0.46357 Eigenvalues --- 0.46601 0.46859 0.47166 0.47473 0.47623 Eigenvalues --- 0.47946 0.48131 0.49191 0.49495 0.52354 Eigenvalues --- 0.52809 0.53398 0.54902 0.56647 0.60310 Eigenvalues --- 0.62061 0.65486 1.29397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.56202772D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90851 0.24537 -0.11463 -0.03684 0.00643 RFO-DIIS coefs: -0.00575 -0.00307 Iteration 1 RMS(Cart)= 0.00242825 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000273 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 3.29666 0.00000 -0.00006 0.00003 -0.00003 3.29663 R2 3.24138 0.00000 0.00003 0.00008 0.00011 3.24149 R3 2.55378 -0.00000 0.00000 0.00005 0.00005 2.55383 R4 2.53308 -0.00001 -0.00000 -0.00009 -0.00009 2.53298 R5 2.65969 -0.00002 0.00001 -0.00003 -0.00001 2.65968 R6 1.83935 0.00000 0.00001 0.00000 0.00001 1.83936 R7 2.54945 -0.00004 -0.00001 0.00005 0.00004 2.54948 R8 2.74185 -0.00002 0.00006 -0.00016 -0.00010 2.74175 R9 2.53485 0.00004 -0.00000 0.00003 0.00003 2.53488 R10 2.44974 0.00003 -0.00002 -0.00001 -0.00003 2.44971 R11 2.60903 0.00003 -0.00006 0.00004 -0.00003 2.60900 R12 2.49818 0.00001 0.00002 -0.00001 0.00001 2.49820 R13 2.49988 -0.00002 -0.00002 -0.00003 -0.00005 2.49983 R14 2.56155 0.00003 -0.00006 0.00005 -0.00001 2.56154 R15 2.18837 0.00004 -0.00002 0.00001 -0.00001 2.18836 R16 2.93951 0.00001 -0.00008 0.00021 0.00013 2.93964 R17 2.92464 0.00005 0.00001 0.00006 0.00007 2.92470 R18 2.89458 0.00010 -0.00013 0.00030 0.00016 2.89474 R19 2.89270 0.00000 -0.00007 0.00015 0.00008 2.89277 R20 2.84880 0.00000 -0.00000 0.00004 0.00003 2.84883 R21 2.06930 -0.00004 0.00005 -0.00006 -0.00000 2.06930 R22 2.06495 0.00000 -0.00001 0.00002 0.00001 2.06496 R23 2.05964 -0.00003 0.00004 -0.00009 -0.00005 2.05959 R24 2.63350 0.00008 -0.00005 0.00016 0.00011 2.63360 R25 2.63703 0.00004 -0.00006 0.00007 0.00000 2.63703 R26 2.06071 0.00000 -0.00002 0.00001 -0.00001 2.06070 R27 2.06430 -0.00001 0.00003 -0.00006 -0.00003 2.06427 R28 2.06364 -0.00001 0.00001 -0.00003 -0.00002 2.06362 R29 2.61528 -0.00003 0.00001 -0.00008 -0.00007 2.61521 R30 2.63073 -0.00000 0.00002 -0.00001 0.00001 2.63074 R31 2.04779 -0.00001 0.00001 -0.00000 0.00000 2.04779 R32 2.58585 -0.00000 0.00002 -0.00002 -0.00001 2.58585 R33 2.78733 0.00003 -0.00003 0.00011 0.00009 2.78742 R34 2.62034 0.00004 -0.00002 0.00009 0.00008 2.62041 R35 2.04594 0.00001 -0.00001 0.00003 0.00002 2.04596 R36 2.61800 0.00000 -0.00002 0.00000 -0.00002 2.61798 R37 2.04693 0.00001 -0.00002 0.00004 0.00002 2.04694 R38 2.04318 -0.00001 0.00000 0.00001 0.00001 2.04318 R39 2.04074 0.00001 -0.00002 0.00004 0.00001 2.04076 R40 2.64814 0.00003 -0.00004 0.00004 0.00000 2.64814 R41 2.64708 0.00010 -0.00009 0.00022 0.00013 2.64721 R42 2.04188 -0.00001 -0.00000 0.00001 0.00001 2.04189 R43 2.61879 -0.00003 0.00002 -0.00010 -0.00008 2.61871 R44 2.04945 -0.00001 0.00001 0.00001 0.00003 2.04948 R45 2.62072 -0.00005 0.00004 -0.00010 -0.00006 2.62066 R46 2.04767 -0.00003 0.00003 -0.00007 -0.00004 2.04763 R47 2.64592 0.00007 -0.00006 0.00016 0.00010 2.64602 R48 2.04864 0.00001 -0.00000 0.00003 0.00002 2.04866 R49 2.64406 0.00002 -0.00003 0.00003 -0.00000 2.64405 R50 2.04882 0.00001 -0.00001 0.00005 0.00004 2.04886 R51 2.71742 -0.00004 0.00005 -0.00009 -0.00004 2.71738 A1 1.56117 0.00000 -0.00002 0.00004 0.00002 1.56119 A2 1.87621 -0.00006 0.00001 -0.00020 -0.00019 1.87602 A3 2.09776 -0.00001 0.00009 -0.00008 0.00001 2.09777 A4 1.91327 0.00004 -0.00006 0.00014 0.00008 1.91335 A5 2.26360 -0.00003 -0.00002 -0.00008 -0.00010 2.26350 A6 1.95009 -0.00001 0.00000 0.00008 0.00009 1.95017 A7 1.79339 -0.00005 0.00001 -0.00001 -0.00000 1.79339 A8 1.79220 -0.00004 -0.00005 0.00023 0.00018 1.79238 A9 1.87203 -0.00003 0.00000 -0.00007 -0.00007 1.87196 A10 1.90175 -0.00003 0.00011 -0.00044 -0.00032 1.90143 A11 1.92919 0.00001 0.00012 -0.00015 -0.00003 1.92916 A12 1.92115 0.00002 0.00012 -0.00009 0.00003 1.92117 A13 1.91105 -0.00001 -0.00019 0.00025 0.00006 1.91112 A14 1.92788 0.00003 -0.00015 0.00047 0.00032 1.92821 A15 1.94102 -0.00002 -0.00014 0.00016 0.00002 1.94104 A16 1.94898 -0.00000 0.00010 -0.00019 -0.00009 1.94889 A17 1.85787 0.00001 0.00002 -0.00004 -0.00002 1.85785 A18 1.92115 0.00000 0.00000 -0.00006 -0.00005 1.92110 A19 1.91084 0.00000 -0.00004 0.00016 0.00012 1.91095 A20 1.88174 0.00001 0.00006 -0.00002 0.00004 1.88178 A21 1.92753 -0.00001 0.00011 -0.00022 -0.00011 1.92742 A22 1.89909 0.00000 0.00010 -0.00002 0.00009 1.89918 A23 1.87778 -0.00000 -0.00012 0.00011 -0.00001 1.87778 A24 1.89435 0.00000 -0.00002 -0.00009 -0.00011 1.89424 A25 1.95307 0.00002 -0.00009 0.00023 0.00014 1.95321 A26 1.91139 -0.00001 0.00003 -0.00002 0.00000 1.91140 A27 2.13216 0.00006 -0.00016 0.00026 0.00010 2.13226 A28 2.11553 -0.00003 0.00011 -0.00019 -0.00008 2.11544 A29 2.03550 -0.00003 0.00005 -0.00007 -0.00002 2.03548 A30 1.91787 0.00002 -0.00006 -0.00003 -0.00009 1.91777 A31 1.92911 -0.00001 -0.00005 0.00009 0.00004 1.92914 A32 1.91869 -0.00001 0.00003 -0.00003 0.00000 1.91869 A33 1.90299 -0.00000 0.00002 0.00003 0.00005 1.90304 A34 1.89919 -0.00000 0.00002 -0.00003 -0.00001 1.89918 A35 1.89554 0.00001 0.00004 -0.00003 0.00001 1.89555 A36 1.98880 0.00000 0.00003 -0.00008 -0.00005 1.98875 A37 2.11353 0.00005 0.00001 0.00021 0.00022 2.11376 A38 2.18085 -0.00005 -0.00004 -0.00013 -0.00018 2.18068 A39 2.07454 0.00003 -0.00009 0.00015 0.00006 2.07460 A40 2.04875 -0.00004 0.00011 -0.00015 -0.00004 2.04870 A41 2.15986 0.00001 -0.00002 0.00000 -0.00002 2.15985 A42 2.12736 0.00001 -0.00003 0.00005 0.00002 2.12738 A43 2.06345 -0.00001 0.00001 -0.00011 -0.00010 2.06335 A44 2.09234 -0.00001 0.00002 0.00005 0.00008 2.09242 A45 2.00350 -0.00000 -0.00000 -0.00002 -0.00002 2.00347 A46 2.07632 0.00005 -0.00007 0.00015 0.00008 2.07640 A47 2.20334 -0.00004 0.00007 -0.00013 -0.00006 2.20328 A48 2.04214 0.00000 -0.00000 0.00003 0.00003 2.04217 A49 2.11454 0.00001 -0.00000 0.00005 0.00005 2.11459 A50 2.12651 -0.00001 0.00000 -0.00008 -0.00008 2.12642 A51 2.06686 -0.00000 0.00001 -0.00000 0.00000 2.06686 A52 2.12463 0.00000 -0.00000 0.00003 0.00003 2.12466 A53 2.09169 0.00000 -0.00000 -0.00003 -0.00003 2.09166 A54 1.92501 0.00000 0.00008 -0.00023 -0.00015 1.92486 A55 2.13966 -0.00000 0.00000 0.00010 0.00010 2.13976 A56 2.21849 -0.00000 -0.00008 0.00013 0.00005 2.21854 A57 1.92121 0.00001 -0.00001 -0.00003 -0.00004 1.92117 A58 2.10974 -0.00000 -0.00000 0.00008 0.00008 2.10982 A59 2.25219 -0.00001 0.00001 -0.00005 -0.00004 2.25216 A60 2.06666 -0.00000 -0.00001 -0.00001 -0.00002 2.06664 A61 2.08189 -0.00000 0.00001 0.00002 0.00004 2.08193 A62 2.13464 0.00001 -0.00000 -0.00002 -0.00002 2.13462 A63 2.11801 -0.00005 0.00009 -0.00019 -0.00010 2.11791 A64 2.08533 0.00004 -0.00006 0.00011 0.00005 2.08538 A65 2.07985 0.00001 -0.00003 0.00008 0.00004 2.07989 A66 2.00071 0.00006 0.00003 -0.00013 -0.00010 2.00061 A67 2.12491 -0.00004 0.00000 -0.00000 0.00000 2.12491 A68 2.15756 -0.00002 -0.00004 0.00014 0.00010 2.15766 A69 2.10628 -0.00002 0.00002 -0.00006 -0.00004 2.10624 A70 2.09982 0.00001 -0.00003 0.00002 -0.00000 2.09981 A71 2.07701 0.00000 0.00000 0.00004 0.00004 2.07706 A72 2.10572 0.00000 -0.00001 -0.00003 -0.00004 2.10569 A73 2.07695 0.00002 -0.00005 0.00004 -0.00000 2.07694 A74 2.10051 -0.00002 0.00005 -0.00001 0.00004 2.10055 A75 2.08687 -0.00001 0.00004 -0.00002 0.00002 2.08689 A76 2.10251 -0.00001 0.00003 -0.00004 -0.00001 2.10250 A77 2.09378 0.00002 -0.00007 0.00006 -0.00001 2.09377 A78 2.08722 -0.00003 0.00007 -0.00006 0.00000 2.08723 A79 2.10316 0.00000 -0.00000 0.00000 0.00000 2.10316 A80 2.09280 0.00002 -0.00006 0.00006 -0.00000 2.09280 A81 2.10040 0.00004 -0.00009 0.00010 0.00001 2.10041 A82 2.09103 0.00002 0.00005 0.00003 0.00007 2.09110 A83 2.09175 -0.00006 0.00004 -0.00012 -0.00008 2.09167 A84 3.14364 -0.00017 -0.00044 -0.00527 -0.00572 3.13792 A85 3.14168 -0.00000 -0.00006 -0.00004 -0.00010 3.14158 D1 0.00640 -0.00001 -0.00015 -0.00001 -0.00016 0.00624 D2 -3.13838 -0.00000 0.00015 -0.00011 0.00004 -3.13834 D3 -0.00618 0.00000 0.00019 -0.00015 0.00004 -0.00614 D4 3.12614 0.00001 0.00000 0.00020 0.00020 3.12635 D5 -2.89726 -0.00002 -0.00020 -0.00121 -0.00141 -2.89867 D6 -0.81806 -0.00003 -0.00000 -0.00160 -0.00160 -0.81966 D7 1.30355 -0.00000 -0.00004 -0.00139 -0.00143 1.30212 D8 3.02868 -0.00001 -0.00024 0.00024 -0.00000 3.02868 D9 0.01420 -0.00001 -0.00031 0.00038 0.00007 0.01427 D10 -1.02110 0.00001 -0.00002 0.00068 0.00066 -1.02044 D11 1.05649 0.00000 0.00009 0.00042 0.00051 1.05700 D12 3.12587 -0.00001 0.00011 0.00045 0.00056 3.12643 D13 1.96467 0.00001 0.00007 0.00052 0.00059 1.96526 D14 -2.24091 0.00001 0.00017 0.00027 0.00044 -2.24048 D15 -0.17153 0.00000 0.00019 0.00030 0.00049 -0.17105 D16 -0.02003 0.00001 0.00035 -0.00044 -0.00010 -0.02013 D17 3.12878 0.00001 -0.00001 -0.00005 -0.00005 3.12873 D18 -3.01874 0.00000 0.00026 -0.00029 -0.00003 -3.01877 D19 0.13008 0.00000 -0.00009 0.00011 0.00001 0.13009 D20 -0.00465 0.00001 0.00006 0.00016 0.00023 -0.00442 D21 3.14028 0.00000 -0.00025 0.00027 0.00002 3.14030 D22 -0.00032 -0.00001 0.00009 -0.00028 -0.00020 -0.00052 D23 -3.13454 -0.00001 0.00001 -0.00028 -0.00027 -3.13481 D24 -0.00418 0.00001 0.00018 -0.00020 -0.00002 -0.00419 D25 3.13216 0.00001 0.00006 -0.00006 0.00000 3.13217 D26 0.01613 -0.00001 -0.00021 0.00030 0.00008 0.01621 D27 -3.13310 -0.00000 0.00016 -0.00012 0.00004 -3.13306 D28 -0.00732 -0.00000 0.00001 -0.00006 -0.00004 -0.00736 D29 3.13964 0.00000 0.00014 -0.00020 -0.00006 3.13958 D30 -0.92649 -0.00002 -0.00146 -0.00002 -0.00148 -0.92797 D31 1.22711 -0.00003 -0.00149 -0.00012 -0.00160 1.22551 D32 -3.00664 -0.00002 -0.00134 -0.00028 -0.00162 -3.00826 D33 -2.99317 0.00002 -0.00166 0.00059 -0.00107 -2.99424 D34 -0.83957 0.00001 -0.00168 0.00049 -0.00119 -0.84076 D35 1.20986 0.00002 -0.00154 0.00034 -0.00120 1.20866 D36 1.16749 -0.00003 -0.00142 -0.00010 -0.00153 1.16597 D37 -2.96209 -0.00004 -0.00145 -0.00020 -0.00165 -2.96374 D38 -0.91266 -0.00003 -0.00130 -0.00036 -0.00167 -0.91432 D39 1.28916 0.00002 0.00094 0.00002 0.00097 1.29013 D40 -0.79131 0.00002 0.00077 0.00023 0.00100 -0.79031 D41 -2.90261 0.00002 0.00081 0.00017 0.00098 -2.90163 D42 -2.94571 -0.00002 0.00108 -0.00037 0.00071 -2.94501 D43 1.25700 -0.00002 0.00090 -0.00016 0.00074 1.25774 D44 -0.85430 -0.00002 0.00094 -0.00022 0.00072 -0.85358 D45 -0.83325 0.00000 0.00082 0.00020 0.00102 -0.83223 D46 -2.91372 0.00001 0.00064 0.00041 0.00105 -2.91268 D47 1.25817 0.00000 0.00068 0.00035 0.00103 1.25919 D48 -3.04382 -0.00001 0.00103 -0.00024 0.00079 -3.04303 D49 0.09866 -0.00001 0.00115 -0.00032 0.00083 0.09949 D50 1.18074 0.00003 0.00107 -0.00021 0.00086 1.18160 D51 -1.95996 0.00002 0.00119 -0.00029 0.00090 -1.95907 D52 -0.93772 -0.00001 0.00115 -0.00057 0.00058 -0.93715 D53 2.20476 -0.00002 0.00127 -0.00065 0.00062 2.20538 D54 1.10663 -0.00000 0.00016 -0.00026 -0.00010 1.10654 D55 -0.99444 -0.00000 0.00021 -0.00033 -0.00012 -0.99456 D56 -3.08677 0.00000 0.00018 -0.00033 -0.00016 -3.08693 D57 -1.06280 0.00001 0.00013 -0.00008 0.00005 -1.06275 D58 3.11932 0.00001 0.00018 -0.00016 0.00003 3.11935 D59 1.02699 0.00001 0.00014 -0.00016 -0.00001 1.02698 D60 -3.12834 -0.00000 0.00008 -0.00012 -0.00004 -3.12838 D61 1.05377 -0.00000 0.00013 -0.00019 -0.00006 1.05371 D62 -1.03856 -0.00000 0.00009 -0.00019 -0.00010 -1.03866 D63 1.86296 0.00001 -0.00002 -0.00053 -0.00055 1.86241 D64 -1.28219 0.00002 0.00031 -0.00065 -0.00033 -1.28253 D65 -2.25541 -0.00001 -0.00013 -0.00051 -0.00063 -2.25604 D66 0.88263 -0.00000 0.00021 -0.00062 -0.00041 0.88221 D67 -0.17204 -0.00000 -0.00014 -0.00036 -0.00050 -0.17254 D68 2.96600 0.00001 0.00019 -0.00047 -0.00028 2.96572 D69 0.00730 0.00000 0.00002 0.00021 0.00023 0.00753 D70 3.14018 -0.00000 0.00005 0.00001 0.00005 3.14023 D71 -3.13515 0.00001 -0.00009 0.00029 0.00019 -3.13495 D72 -0.00226 -0.00000 -0.00007 0.00008 0.00002 -0.00225 D73 3.14076 0.00000 -0.00003 -0.00013 -0.00016 3.14060 D74 0.00802 -0.00000 0.00002 -0.00023 -0.00021 0.00781 D75 0.00001 -0.00000 0.00008 -0.00020 -0.00012 -0.00011 D76 -3.13273 -0.00000 0.00014 -0.00031 -0.00017 -3.13291 D77 3.13594 -0.00001 0.00003 -0.00013 -0.00010 3.13584 D78 -0.00403 -0.00000 0.00003 -0.00010 -0.00008 -0.00410 D79 0.00294 0.00000 0.00001 0.00007 0.00008 0.00302 D80 -3.13703 0.00000 0.00001 0.00009 0.00010 -3.13693 D81 0.00139 0.00000 -0.00003 0.00016 0.00013 0.00152 D82 -3.13969 0.00000 -0.00003 0.00002 -0.00001 -3.13970 D83 3.13399 0.00000 -0.00009 0.00027 0.00018 3.13417 D84 -0.00710 0.00000 -0.00009 0.00013 0.00004 -0.00705 D85 0.00509 0.00000 -0.00020 0.00027 0.00007 0.00517 D86 -3.12626 0.00000 0.00001 -0.00011 -0.00011 -3.12637 D87 3.13868 0.00000 -0.00012 0.00027 0.00016 3.13884 D88 0.00733 -0.00000 0.00009 -0.00011 -0.00002 0.00731 D89 -2.95322 -0.00001 0.00001 -0.00064 -0.00063 -2.95386 D90 0.18844 -0.00001 -0.00003 -0.00047 -0.00050 0.18794 D91 0.19667 -0.00001 -0.00008 -0.00064 -0.00072 0.19595 D92 -2.94485 -0.00001 -0.00011 -0.00047 -0.00058 -2.94543 D93 3.14107 -0.00000 -0.00001 0.00009 0.00008 3.14115 D94 -0.00139 -0.00000 0.00004 -0.00011 -0.00007 -0.00146 D95 -0.00215 -0.00000 -0.00001 0.00007 0.00006 -0.00210 D96 3.13857 -0.00000 0.00004 -0.00014 -0.00009 3.13848 D97 3.14004 -0.00000 0.00002 -0.00021 -0.00018 3.13986 D98 -0.00067 -0.00000 -0.00003 -0.00000 -0.00003 -0.00071 D99 -0.00205 -0.00000 0.00002 -0.00006 -0.00004 -0.00210 D100 3.14042 0.00000 -0.00004 0.00014 0.00011 3.14052 D101 -3.13333 -0.00000 -0.00001 0.00007 0.00007 -3.13326 D102 0.02150 -0.00000 0.00003 -0.00000 0.00003 0.02152 D103 0.00819 -0.00000 0.00003 -0.00010 -0.00007 0.00813 D104 -3.12017 -0.00000 0.00006 -0.00017 -0.00011 -3.12028 D105 3.13508 0.00000 0.00000 -0.00007 -0.00007 3.13501 D106 -0.00365 0.00000 -0.00002 -0.00007 -0.00009 -0.00373 D107 -0.00644 0.00000 -0.00003 0.00009 0.00006 -0.00638 D108 3.13801 0.00000 -0.00005 0.00010 0.00005 3.13806 D109 -0.00454 0.00000 -0.00001 0.00006 0.00005 -0.00449 D110 -3.13943 -0.00000 0.00001 -0.00002 -0.00001 -3.13944 D111 3.12399 0.00000 -0.00004 0.00014 0.00009 3.12408 D112 -0.01090 0.00000 -0.00003 0.00006 0.00003 -0.01087 D113 0.00108 -0.00000 0.00002 -0.00005 -0.00004 0.00105 D114 -3.13880 0.00000 -0.00001 0.00002 0.00001 -3.13879 D115 3.13977 -0.00000 0.00004 -0.00006 -0.00003 3.13975 D116 -0.00011 0.00000 0.00001 0.00001 0.00002 -0.00009 D117 -0.00094 -0.00000 -0.00001 -0.00002 -0.00003 -0.00097 D118 -3.13929 -0.00000 0.00001 -0.00010 -0.00009 -3.13938 D119 3.13398 0.00000 -0.00002 0.00006 0.00004 3.13402 D120 -0.00437 -0.00000 -0.00000 -0.00002 -0.00002 -0.00439 D121 0.00266 0.00000 0.00000 0.00002 0.00002 0.00268 D122 3.14101 0.00000 -0.00002 0.00010 0.00008 3.14109 D123 -3.14063 -0.00000 0.00003 -0.00006 -0.00003 -3.14066 D124 -0.00228 0.00000 0.00001 0.00003 0.00003 -0.00225 Item Value Threshold Converged? Maximum Force 0.000167 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.009969 0.000006 NO RMS Displacement 0.002428 0.000004 NO Predicted change in Energy=-7.780873D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757656 -1.551304 2.612705 2 9 0 -3.554181 -0.924630 1.741309 3 9 0 -6.940163 -0.985824 -1.487542 4 8 0 -0.784402 0.305443 -1.223636 5 7 0 -2.202784 2.004692 0.782449 6 7 0 1.569213 -1.037151 0.238556 7 7 0 -1.993556 2.742198 -0.327712 8 7 0 -3.828704 3.466096 0.761634 9 7 0 8.698632 0.781771 -1.726174 10 6 0 -1.506672 -0.180170 -0.117565 11 6 0 -0.867561 -1.538397 0.290624 12 6 0 -1.386907 0.834100 1.045296 13 6 0 -2.976628 -0.398007 -0.489426 14 6 0 -0.783538 -2.492192 -0.903752 15 6 0 0.498689 -1.349944 0.899323 16 6 0 -3.934298 -0.764611 0.454348 17 6 0 -3.421710 -0.237743 -1.802255 18 6 0 2.668998 -0.932814 1.066634 19 6 0 -5.270047 -0.968279 0.155174 20 6 0 -4.753826 -0.433172 -2.156230 21 6 0 -3.305855 2.438622 1.410376 22 6 0 2.416047 -1.174093 2.389600 23 6 0 -5.652869 -0.795173 -1.166308 24 6 0 3.973775 -0.574003 0.479650 25 6 0 -2.992373 3.607641 -0.295683 26 6 0 5.158325 -0.669827 1.222216 27 6 0 4.033719 -0.127722 -0.846847 28 6 0 6.375549 -0.319717 0.659973 29 6 0 5.246526 0.223391 -1.420444 30 6 0 6.420829 0.129083 -0.665592 31 6 0 7.681455 0.491149 -1.255089 32 1 0 -1.519437 -1.969758 1.057478 33 1 0 -0.342478 1.144160 1.129523 34 1 0 -1.717700 0.407990 1.992327 35 1 0 -0.124885 -2.074767 -1.666031 36 1 0 -1.773554 -2.651861 -1.336921 37 1 0 -0.384012 -3.456478 -0.582750 38 1 0 -1.026326 1.240631 -1.343214 39 1 0 -2.696988 0.039090 -2.558843 40 1 0 -5.979708 -1.248562 0.923294 41 1 0 -5.096242 -0.309753 -3.176443 42 1 0 -3.674236 1.985875 2.320497 43 1 0 3.095310 -1.143517 3.228586 44 1 0 -3.113821 4.364162 -1.057555 45 1 0 5.135844 -1.031864 2.244294 46 1 0 3.116529 -0.057827 -1.419543 47 1 0 7.290079 -0.397094 1.236978 48 1 0 5.289882 0.570974 -2.446512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443421 0.000000 3 F 8.740035 4.679113 0.000000 4 O 4.532435 4.239770 6.295268 0.000000 5 N 4.975857 3.365504 6.044734 2.987244 0.000000 6 N 2.561164 5.340420 8.682829 3.078972 4.876124 7 N 5.886373 4.490214 6.301767 2.864002 1.349129 8 N 7.045244 4.507061 5.878738 4.816513 2.186264 9 N 9.344957 12.847828 15.740179 9.508279 11.252982 10 C 3.802836 2.863900 5.661160 1.407440 2.463376 11 C 2.834353 3.114341 6.351669 2.387393 3.818140 12 C 3.570164 2.876568 6.369148 2.406354 1.450872 13 C 4.989808 2.363700 4.129331 2.416560 2.826564 14 C 3.952976 4.138848 6.365060 2.815864 5.007944 15 C 1.744503 4.161200 7.820884 2.982211 4.308735 16 C 5.224157 1.351430 3.585401 3.725921 3.282504 17 C 6.219679 3.611953 3.610842 2.754132 3.632491 18 C 2.534974 6.259650 9.942967 4.324880 5.695960 19 C 6.535486 2.337075 2.342672 4.862560 4.317422 20 C 7.373560 4.107492 2.352156 4.143864 4.592040 21 C 5.820415 3.388605 5.773469 4.224475 1.341400 22 C 1.715321 6.010502 10.129479 5.048502 5.832770 23 C 7.479806 3.588243 1.340397 4.991654 4.851802 24 C 3.981013 7.640998 11.097454 5.129802 6.700093 25 C 7.009718 5.000644 6.172965 4.079307 2.086927 26 C 4.698548 8.731675 12.402260 6.499950 7.844257 27 C 4.972693 8.056664 11.026011 4.852205 6.789386 28 C 6.073771 10.006735 13.504211 7.429920 8.888514 29 C 6.290134 9.421628 12.246717 6.034696 7.969817 30 C 6.755921 10.315247 13.432599 7.228961 8.943234 31 C 8.189654 11.714194 14.697863 8.467952 10.204927 32 H 2.789084 2.387489 6.068733 3.304587 4.042136 33 H 3.267361 3.869006 7.410486 2.536947 2.078873 34 H 3.217311 2.282882 6.428556 3.350220 2.061206 35 H 4.400054 4.969190 6.904033 2.509198 5.191792 36 H 4.818485 3.953411 5.430674 3.120401 5.134146 37 H 3.891533 4.675626 7.064411 3.837069 5.915749 38 H 5.160115 4.537916 6.320712 0.973346 2.546818 39 H 6.419410 4.489414 4.494738 2.347702 3.907948 40 H 6.952541 2.580167 2.608378 5.832275 4.986848 41 H 8.326091 5.190405 2.590271 4.773246 5.422322 42 H 5.677912 2.970002 5.830818 4.871947 2.128642 43 H 2.451577 6.817304 11.089520 6.080619 6.630581 44 H 7.965669 5.999907 6.591520 4.682625 3.127731 45 H 4.424260 8.705230 12.639567 6.990296 8.075464 46 H 4.904465 7.432409 10.099647 3.922705 6.115378 47 H 6.774760 10.868791 14.500669 8.470267 9.802531 48 H 7.116236 9.899097 12.365971 6.201844 8.283827 6 7 8 9 10 6 N 0.000000 7 N 5.224697 0.000000 8 N 7.049138 2.253546 0.000000 9 N 7.615593 10.960012 13.051013 0.000000 10 C 3.212835 2.970093 4.411358 10.375991 0.000000 11 C 2.488338 4.469194 5.833966 10.048020 1.555590 12 C 3.590411 2.427759 3.601422 10.459536 1.547686 13 C 4.647917 3.294461 4.149997 11.799709 1.531830 14 C 2.992900 5.403222 6.895487 10.065126 2.546852 15 C 1.296331 4.945961 6.476073 8.869978 2.534542 16 C 5.514478 4.083602 4.243166 12.912664 2.561644 17 C 5.450988 3.618556 4.523007 12.163383 2.551247 18 C 1.380626 6.098305 7.852615 6.862657 4.405113 19 C 6.840114 4.973551 4.702014 14.203032 3.854671 20 C 6.788270 4.587542 4.957224 13.514054 3.842417 21 C 6.100856 2.198918 1.322853 12.517620 3.525583 22 C 2.315787 6.493514 7.948493 7.761178 4.760408 23 C 7.361430 5.158178 5.020254 14.448729 4.320768 24 C 2.460600 6.874450 8.790938 5.387769 5.526941 25 C 6.532041 1.321988 1.355508 12.112450 4.072658 26 C 3.739551 8.074255 9.903771 4.830520 6.815935 27 C 2.842350 6.695819 8.793204 4.833405 5.588429 28 C 4.877824 8.966202 10.884369 3.507662 7.921708 29 C 4.226568 7.743206 9.881113 3.510313 6.889560 30 C 5.071072 8.817279 10.873157 2.596001 7.952437 31 C 6.475043 9.976627 12.058243 1.158030 9.282581 32 H 3.328685 4.934174 5.913438 10.942055 2.140914 33 H 3.034221 2.720904 4.204819 9.488309 2.159728 34 H 3.995990 3.302606 3.914454 11.066478 2.200480 35 H 2.752102 5.337244 7.093165 9.274582 2.810085 36 H 4.032804 5.492065 6.786529 11.027603 2.768991 37 H 3.216018 6.409311 7.848267 10.087844 3.494418 38 H 3.798303 2.054624 4.151674 9.743306 1.936911 39 H 5.213847 3.574850 4.904153 11.450112 2.724842 40 H 7.582860 5.777593 5.184684 15.053093 4.715177 41 H 7.524600 5.201570 5.601084 13.913779 4.717895 42 H 6.400540 3.226410 2.155219 13.073380 3.915894 43 H 3.358655 7.324111 8.676194 7.723574 5.770876 44 H 7.265321 2.102007 2.151053 12.361821 4.910954 45 H 4.091928 8.466824 10.138690 5.634479 7.101182 46 H 2.470335 5.928339 8.087758 5.653213 4.804592 47 H 5.842502 9.924177 11.780387 3.486261 8.903071 48 H 4.861999 7.889994 10.090716 3.490400 7.223667 11 12 13 14 15 11 C 0.000000 12 C 2.543225 0.000000 13 C 2.521335 2.529955 0.000000 14 C 1.530790 3.902187 3.060543 0.000000 15 C 1.507537 2.889088 3.861688 2.489962 0.000000 16 C 3.167084 3.065011 1.393642 3.841388 4.493549 17 C 3.549016 3.660303 1.395457 3.584662 4.889278 18 C 3.670991 4.424116 5.880513 4.270139 2.216356 19 C 4.441313 4.372603 2.449589 4.855141 5.829042 20 C 4.723523 4.815796 2.436781 4.644508 6.145387 21 C 4.797479 2.527872 3.429884 6.002516 5.393418 22 C 3.914141 4.505824 6.162146 4.777122 2.434772 23 C 5.057094 5.073870 2.788938 5.163254 6.512777 24 C 4.940074 5.571322 7.019843 5.312747 3.585309 25 C 5.598240 3.473942 4.010362 6.515878 6.180065 26 C 6.159024 6.718122 8.317516 6.568598 4.720067 27 C 5.225552 5.821382 7.024654 5.366555 4.127878 28 C 7.354199 7.857194 9.422869 7.643128 5.971276 29 C 6.588908 7.103187 8.298987 6.633477 5.513498 30 C 7.537604 8.024022 9.413876 7.670118 6.301446 31 C 8.921545 9.361868 10.722480 8.982197 7.721609 32 H 1.095024 2.807015 2.643240 2.158913 2.117077 33 H 2.859296 1.092732 3.455144 4.189486 2.642179 34 H 2.721572 1.089890 2.897177 4.203688 3.032717 35 H 2.160500 4.171990 3.511177 1.090476 2.737746 36 H 2.170145 4.239856 2.691745 1.092365 3.443670 37 H 2.162322 4.697381 4.010563 1.092021 2.722716 38 H 3.227635 2.449544 2.686590 3.766436 3.750429 39 H 3.735603 3.916398 2.133480 3.578827 4.909244 40 H 5.159294 5.044421 3.426034 5.646671 6.479234 41 H 5.604628 5.735037 3.423538 5.341122 6.999794 42 H 4.941487 2.860873 3.750363 6.229366 5.528175 43 H 4.948929 5.363580 7.158759 5.825856 3.494356 44 H 6.457823 4.457079 4.797901 7.243167 7.037799 45 H 6.333583 6.889535 8.584125 6.861620 4.838732 46 H 4.581456 5.210749 6.173120 4.626305 3.728243 47 H 8.291276 8.765995 10.410847 8.611356 6.866215 48 H 7.060841 7.539328 8.550106 6.974921 6.151428 16 17 18 19 20 16 C 0.000000 17 C 2.373309 0.000000 18 C 6.633755 6.768336 0.000000 19 C 1.383911 2.789545 7.991273 0.000000 20 C 2.756193 1.392129 8.107701 2.428047 0.000000 21 C 3.401416 4.182983 6.869033 4.128020 4.802551 22 C 6.651297 7.247607 1.368371 8.006938 8.521773 23 C 2.362403 2.386048 8.617334 1.386663 1.385377 24 C 7.910410 7.746829 1.475039 9.257915 9.118044 25 C 4.535015 4.152237 7.383953 5.131288 4.784613 26 C 9.125480 9.107750 2.508010 10.487067 10.474762 27 C 8.098643 7.517202 2.484360 9.395245 8.889810 28 C 10.321490 10.102256 3.778859 11.674560 11.480717 29 C 9.422235 8.688885 3.763777 10.700511 10.048855 30 C 10.453784 9.914743 4.266670 11.770915 11.287650 31 C 11.807828 11.140509 5.704629 13.109545 12.502105 32 H 2.765447 3.846633 4.314896 3.985497 4.811475 33 H 4.123159 4.470643 3.658793 5.449099 5.722249 34 H 2.941714 4.209451 4.679506 4.229470 5.209236 35 H 4.552378 3.776542 4.071523 5.569003 4.935810 36 H 3.382185 2.959885 5.335585 4.157675 3.804717 37 H 4.574522 4.590758 4.290713 5.532541 5.541795 38 H 3.963398 2.852047 4.917993 5.013344 4.166157 39 H 3.355025 1.083644 6.548472 3.873153 2.148420 40 H 2.153560 3.872173 8.655655 1.082675 3.413373 41 H 3.839226 2.167403 8.870787 3.400520 1.083197 42 H 3.333964 4.690984 7.094190 3.995280 5.201768 43 H 7.566726 8.282592 2.213633 8.913796 9.545144 44 H 5.409561 4.671928 8.124724 5.878346 5.187593 45 H 9.248935 9.499311 2.735329 10.613719 10.841062 46 H 7.329746 6.551901 2.673380 8.581568 7.913664 47 H 11.257629 11.135742 4.655148 12.619560 12.512825 48 H 9.761366 8.772738 4.633854 10.984087 10.097953 21 22 23 24 25 21 C 0.000000 22 C 6.837452 0.000000 23 C 4.754493 8.825841 0.000000 24 C 7.933170 2.536639 9.768847 0.000000 25 C 2.091772 7.702385 5.217375 8.161771 0.000000 26 C 9.018880 3.022773 11.072609 1.401337 9.329235 27 C 8.096328 3.766476 9.714810 1.400841 7.976383 28 C 10.094609 4.404455 12.175557 2.421919 10.202715 29 C 9.277069 4.947829 10.949833 2.422001 8.977621 30 C 10.210387 5.202956 12.119371 2.791770 10.042189 31 C 11.472503 6.616744 13.396518 4.229746 11.160805 32 H 4.769659 4.230327 4.838402 5.697140 5.925198 33 H 3.245938 3.817270 6.101811 4.690891 3.888688 34 H 2.642796 4.443948 5.187498 5.970376 4.134918 35 H 6.320880 4.869876 5.696112 4.863667 6.510768 36 H 5.984029 5.798579 4.304124 6.375674 6.461507 37 H 6.874731 4.678085 5.931605 5.331760 7.535764 38 H 3.770105 5.622697 5.057736 5.622877 3.250446 39 H 4.677945 7.218173 3.372296 7.355774 4.236001 40 H 4.580618 8.523162 2.163059 9.986174 5.830333 41 H 5.638968 9.389483 2.141520 9.782743 5.298209 42 H 1.081205 6.861612 4.879245 8.272470 3.152691 43 H 7.557283 1.079922 9.796278 2.941546 8.488454 44 H 3.136123 8.551876 5.751290 8.773967 1.080520 45 H 9.165259 2.727387 11.317445 2.161946 9.697649 46 H 7.449008 4.030669 8.803985 2.146682 7.212309 47 H 10.970195 5.068378 13.170199 3.406275 11.140725 48 H 9.604707 5.890006 11.101760 3.406689 9.079822 26 27 28 29 30 26 C 0.000000 27 C 2.416535 0.000000 28 C 1.385759 2.791333 0.000000 29 C 2.790927 1.386793 2.428538 0.000000 30 C 2.407487 2.407716 1.400213 1.399173 0.000000 31 C 3.721705 3.722316 2.455679 2.455182 1.437976 32 H 6.805105 6.152811 8.075360 7.531816 8.391777 33 H 5.792924 4.967376 6.891683 6.211852 7.070724 34 H 7.002462 6.436359 8.234403 7.757675 8.566094 35 H 6.182890 4.664336 7.123632 5.847554 6.978840 36 H 7.650398 6.351052 8.708293 7.586538 8.679415 37 H 6.460714 5.537753 7.554819 6.778356 7.692137 38 H 6.962843 5.265247 7.825292 6.355266 7.560081 39 H 8.746709 6.947026 9.633299 8.026788 9.312738 40 H 11.157063 10.230269 12.392920 11.562356 12.577590 41 H 11.163960 9.424242 12.096288 10.504314 11.795756 42 H 9.288331 8.597205 10.443719 9.832648 10.689936 43 H 2.916493 4.303673 4.246926 5.301853 5.276666 44 H 9.948206 8.444451 10.720857 9.336652 10.440262 45 H 1.084537 3.404013 2.134033 3.875335 3.386211 46 H 3.394461 1.083560 3.874814 2.148480 3.394374 47 H 2.149180 3.875405 1.084106 3.409252 2.156903 48 H 3.875108 2.150593 3.409143 1.084209 2.155454 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.396207 3.329701 0.000000 34 H 9.944683 2.562604 1.782585 0.000000 35 H 8.227499 3.061585 4.268953 4.699439 0.000000 36 H 9.964055 2.502596 4.747747 4.522135 1.777487 37 H 9.004862 2.487945 4.909121 4.831549 1.774759 38 H 8.740420 4.038945 2.567369 3.506725 3.450894 39 H 10.469776 4.301148 4.513196 4.669930 3.446914 40 H 13.942715 4.520193 6.127480 4.695925 6.454934 41 H 12.946141 5.785779 6.576737 6.216582 5.487350 42 H 11.998780 4.678185 3.636965 2.534847 6.706647 43 H 6.618776 5.166457 4.632269 5.205821 5.932466 44 H 11.470712 6.865419 4.778291 5.186736 7.124871 45 H 4.587525 6.825023 5.999151 7.007690 6.637285 46 H 4.600757 5.593147 4.461753 5.935285 3.825646 47 H 2.674424 8.950590 7.787357 9.075174 8.137797 48 H 2.673103 8.068463 6.696271 8.296750 6.076907 36 37 38 39 40 36 H 0.000000 37 H 1.773981 0.000000 38 H 3.963570 4.801428 0.000000 39 H 3.096295 4.633983 2.390098 0.000000 40 H 4.976902 6.201200 5.989084 4.955762 0.000000 41 H 4.462014 6.231712 4.725319 2.501907 4.297641 42 H 6.204667 6.990967 4.581440 5.343496 4.210577 43 H 6.842865 5.655241 6.601015 8.273065 9.363832 44 H 7.148353 8.296970 3.767716 4.597159 6.606038 45 H 7.949168 6.658809 7.483768 9.250423 11.195869 46 H 5.536132 4.950236 4.342242 5.924895 9.468277 47 H 9.688053 8.459486 8.860142 10.692989 13.300776 48 H 7.842830 7.203267 6.446720 8.005349 11.902519 41 42 43 44 45 41 H 0.000000 42 H 6.124407 0.000000 43 H 10.431734 7.512953 0.000000 44 H 5.501379 4.169119 9.341244 0.000000 45 H 11.601785 9.312897 2.268275 10.395974 0.000000 46 H 8.402367 8.017425 4.773287 7.648679 4.295356 47 H 13.149405 11.272477 4.703162 11.669429 2.461371 48 H 10.448926 10.250938 6.321579 9.324147 4.959484 46 47 48 46 H 0.000000 47 H 4.958903 0.000000 48 H 2.484657 4.301864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895289 0.0617478 0.0598124 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7167138847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000057 0.000097 -0.000107 Rot= 1.000000 -0.000016 0.000023 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1345 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3687 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255198 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000028489 0.000003877 0.000020334 2 9 -0.000000948 0.000001199 -0.000025936 3 9 -0.000020348 -0.000007991 -0.000008023 4 8 0.000072604 -0.000026737 0.000003825 5 7 -0.000006222 0.000019736 -0.000073000 6 7 0.000008764 0.000028054 -0.000070302 7 7 0.000062818 -0.000019354 0.000019521 8 7 -0.000128418 0.000065143 0.000029061 9 7 -0.000021170 0.000051679 -0.000157223 10 6 -0.000032695 0.000010404 0.000005723 11 6 -0.000011537 -0.000023623 -0.000004549 12 6 0.000010870 -0.000016890 0.000021412 13 6 0.000014485 -0.000012842 0.000015919 14 6 -0.000006114 0.000019228 0.000006871 15 6 -0.000017914 -0.000014077 0.000024195 16 6 -0.000015031 -0.000008050 0.000011485 17 6 -0.000006414 -0.000008682 -0.000021528 18 6 0.000009860 -0.000019074 0.000006053 19 6 0.000013688 -0.000006501 0.000025478 20 6 0.000001807 0.000014016 -0.000008629 21 6 0.000029596 0.000038821 -0.000020699 22 6 -0.000020942 -0.000008327 -0.000013439 23 6 0.000022349 0.000015407 0.000006607 24 6 -0.000027144 0.000015329 -0.000003024 25 6 0.000020108 -0.000082578 0.000078177 26 6 0.000009362 -0.000015030 0.000032182 27 6 -0.000001116 -0.000000000 -0.000025226 28 6 0.000079265 0.000000664 0.000024931 29 6 -0.000030768 0.000005672 -0.000023763 30 6 -0.000089933 0.000044135 -0.000164439 31 6 0.000073622 -0.000094931 0.000322133 32 1 0.000005135 0.000017755 -0.000022219 33 1 -0.000005894 -0.000004390 0.000009545 34 1 0.000005147 0.000010450 -0.000000309 35 1 0.000001687 -0.000004356 -0.000017516 36 1 0.000006905 0.000006655 0.000002380 37 1 -0.000002401 0.000007282 0.000000490 38 1 -0.000029303 -0.000004546 0.000005104 39 1 -0.000017924 0.000000350 -0.000004446 40 1 -0.000005128 -0.000002818 0.000003156 41 1 0.000001724 0.000003042 -0.000006879 42 1 0.000012058 0.000006121 -0.000005128 43 1 -0.000004707 -0.000007987 0.000008874 44 1 0.000002427 -0.000010116 0.000012246 45 1 0.000011542 0.000009882 -0.000020712 46 1 0.000015204 0.000006947 -0.000002361 47 1 -0.000006035 -0.000004186 0.000003434 48 1 -0.000011408 0.000001236 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322133 RMS 0.000043365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338194 RMS 0.000028209 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= 1.97D-07 DEPred=-7.78D-07 R=-2.53D-01 Trust test=-2.53D-01 RLast= 8.71D-03 DXMaxT set to 1.64D-01 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00296 0.00382 0.00472 0.00690 0.00914 Eigenvalues --- 0.00961 0.01081 0.01272 0.01424 0.01498 Eigenvalues --- 0.01580 0.01704 0.01751 0.01787 0.02004 Eigenvalues --- 0.02087 0.02101 0.02148 0.02150 0.02155 Eigenvalues --- 0.02183 0.02185 0.02194 0.02206 0.02209 Eigenvalues --- 0.02215 0.02235 0.02238 0.02270 0.02273 Eigenvalues --- 0.02284 0.02390 0.02432 0.02496 0.02529 Eigenvalues --- 0.02625 0.02685 0.03894 0.04880 0.05000 Eigenvalues --- 0.05452 0.05518 0.05640 0.05716 0.05974 Eigenvalues --- 0.06685 0.07361 0.08043 0.09143 0.12308 Eigenvalues --- 0.13776 0.15820 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16024 0.16059 0.16159 0.16851 Eigenvalues --- 0.17118 0.18768 0.19850 0.21440 0.22142 Eigenvalues --- 0.22468 0.22631 0.23261 0.23530 0.23761 Eigenvalues --- 0.24069 0.24237 0.24592 0.24896 0.24987 Eigenvalues --- 0.25000 0.25129 0.25558 0.25847 0.26765 Eigenvalues --- 0.27683 0.28435 0.28754 0.29276 0.29733 Eigenvalues --- 0.30660 0.31799 0.32492 0.33314 0.34350 Eigenvalues --- 0.34459 0.34569 0.34619 0.34831 0.35163 Eigenvalues --- 0.35371 0.35454 0.35481 0.35502 0.35573 Eigenvalues --- 0.35639 0.35715 0.35865 0.36006 0.36064 Eigenvalues --- 0.36253 0.38832 0.39908 0.41902 0.42450 Eigenvalues --- 0.42991 0.43377 0.45112 0.45546 0.46329 Eigenvalues --- 0.46624 0.46795 0.47160 0.47458 0.47635 Eigenvalues --- 0.47886 0.48134 0.48964 0.49461 0.52360 Eigenvalues --- 0.52802 0.53417 0.54920 0.56599 0.60457 Eigenvalues --- 0.62064 0.65482 1.29515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.60361497D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48720 0.57488 0.15991 -0.12006 -0.07049 RFO-DIIS coefs: 0.00010 -0.00381 -0.02774 Iteration 1 RMS(Cart)= 0.00148402 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29663 0.00001 -0.00020 0.00013 -0.00006 3.29657 R2 3.24149 -0.00003 -0.00007 0.00000 -0.00007 3.24142 R3 2.55383 -0.00003 -0.00009 0.00004 -0.00006 2.55378 R4 2.53298 0.00002 0.00014 -0.00007 0.00007 2.53305 R5 2.65968 0.00001 0.00015 -0.00012 0.00004 2.65971 R6 1.83936 0.00000 0.00001 -0.00000 0.00000 1.83936 R7 2.54948 -0.00008 0.00002 -0.00008 -0.00006 2.54942 R8 2.74175 0.00002 0.00016 -0.00011 0.00005 2.74180 R9 2.53488 0.00004 -0.00012 0.00011 -0.00001 2.53487 R10 2.44971 0.00005 0.00008 -0.00000 0.00008 2.44979 R11 2.60900 0.00002 -0.00005 0.00007 0.00002 2.60902 R12 2.49820 0.00002 0.00001 0.00000 0.00001 2.49821 R13 2.49983 0.00000 0.00012 -0.00008 0.00004 2.49987 R14 2.56154 0.00002 -0.00004 0.00006 0.00002 2.56156 R15 2.18836 0.00006 -0.00001 0.00003 0.00002 2.18838 R16 2.93964 -0.00003 -0.00017 0.00007 -0.00009 2.93955 R17 2.92470 0.00004 -0.00002 0.00006 0.00004 2.92475 R18 2.89474 0.00002 -0.00027 0.00033 0.00006 2.89480 R19 2.89277 -0.00002 -0.00010 0.00008 -0.00002 2.89275 R20 2.84883 -0.00000 0.00002 -0.00002 0.00000 2.84883 R21 2.06930 -0.00002 0.00007 -0.00011 -0.00004 2.06925 R22 2.06496 -0.00001 -0.00003 0.00002 -0.00001 2.06495 R23 2.05959 -0.00001 0.00006 -0.00008 -0.00002 2.05958 R24 2.63360 0.00000 -0.00009 0.00014 0.00005 2.63365 R25 2.63703 0.00003 -0.00010 0.00012 0.00002 2.63705 R26 2.06070 0.00001 -0.00002 0.00004 0.00001 2.06071 R27 2.06427 -0.00001 0.00005 -0.00006 -0.00001 2.06426 R28 2.06362 -0.00001 0.00002 -0.00003 -0.00001 2.06361 R29 2.61521 -0.00001 0.00005 -0.00006 -0.00000 2.61521 R30 2.63074 -0.00001 0.00006 -0.00004 0.00001 2.63076 R31 2.04779 -0.00001 0.00001 -0.00002 -0.00001 2.04778 R32 2.58585 0.00001 0.00004 -0.00002 0.00002 2.58586 R33 2.78742 0.00000 -0.00006 0.00007 0.00001 2.78743 R34 2.62041 0.00002 -0.00006 0.00006 0.00000 2.62042 R35 2.04596 0.00001 -0.00002 0.00003 0.00001 2.04597 R36 2.61798 0.00001 -0.00003 0.00002 -0.00001 2.61797 R37 2.04694 0.00001 -0.00003 0.00004 0.00001 2.04695 R38 2.04318 -0.00002 0.00000 -0.00002 -0.00002 2.04316 R39 2.04076 0.00000 -0.00002 0.00003 0.00001 2.04076 R40 2.64814 0.00004 -0.00001 0.00006 0.00005 2.64819 R41 2.64721 0.00003 -0.00015 0.00018 0.00003 2.64723 R42 2.04189 -0.00001 0.00001 -0.00002 -0.00001 2.04187 R43 2.61871 0.00000 0.00005 -0.00005 0.00000 2.61871 R44 2.04948 -0.00002 -0.00000 -0.00003 -0.00003 2.04945 R45 2.62066 -0.00001 0.00008 -0.00009 -0.00001 2.62065 R46 2.04763 -0.00001 0.00004 -0.00006 -0.00002 2.04761 R47 2.64602 0.00001 -0.00010 0.00012 0.00002 2.64604 R48 2.04866 -0.00000 -0.00002 0.00001 -0.00000 2.04866 R49 2.64405 0.00003 -0.00003 0.00006 0.00003 2.64408 R50 2.04886 -0.00000 -0.00004 0.00003 -0.00000 2.04885 R51 2.71738 -0.00003 0.00007 -0.00010 -0.00004 2.71734 A1 1.56119 -0.00000 0.00004 -0.00003 0.00001 1.56120 A2 1.87602 -0.00004 0.00008 -0.00024 -0.00016 1.87586 A3 2.09777 -0.00001 0.00012 -0.00011 0.00001 2.09778 A4 1.91335 0.00001 -0.00007 0.00012 0.00005 1.91339 A5 2.26350 0.00000 -0.00005 0.00001 -0.00004 2.26345 A6 1.95017 -0.00004 -0.00007 -0.00001 -0.00007 1.95010 A7 1.79339 -0.00005 0.00011 -0.00023 -0.00012 1.79327 A8 1.79238 -0.00011 0.00001 -0.00020 -0.00019 1.79219 A9 1.87196 -0.00002 0.00019 -0.00041 -0.00021 1.87175 A10 1.90143 0.00000 0.00026 -0.00033 -0.00007 1.90136 A11 1.92916 0.00002 0.00008 -0.00002 0.00006 1.92922 A12 1.92117 0.00001 0.00009 -0.00005 0.00004 1.92121 A13 1.91112 -0.00001 -0.00026 0.00033 0.00007 1.91118 A14 1.92821 0.00001 -0.00033 0.00044 0.00011 1.92831 A15 1.94104 -0.00000 -0.00005 0.00003 -0.00002 1.94101 A16 1.94889 -0.00000 0.00024 -0.00027 -0.00004 1.94885 A17 1.85785 -0.00000 -0.00001 0.00003 0.00003 1.85788 A18 1.92110 0.00000 0.00010 -0.00010 -0.00001 1.92109 A19 1.91095 0.00000 -0.00025 0.00023 -0.00003 1.91092 A20 1.88178 0.00001 -0.00004 0.00010 0.00007 1.88185 A21 1.92742 0.00002 0.00012 -0.00012 0.00000 1.92742 A22 1.89918 -0.00001 0.00003 -0.00006 -0.00003 1.89915 A23 1.87778 -0.00001 -0.00013 0.00010 -0.00003 1.87774 A24 1.89424 -0.00001 0.00008 -0.00005 0.00004 1.89427 A25 1.95321 0.00000 -0.00012 0.00018 0.00006 1.95327 A26 1.91140 -0.00000 0.00002 -0.00005 -0.00003 1.91136 A27 2.13226 -0.00002 -0.00033 0.00032 -0.00001 2.13225 A28 2.11544 0.00003 0.00022 -0.00019 0.00003 2.11548 A29 2.03548 -0.00001 0.00011 -0.00013 -0.00002 2.03546 A30 1.91777 0.00002 0.00007 0.00006 0.00013 1.91790 A31 1.92914 -0.00001 -0.00007 0.00004 -0.00003 1.92911 A32 1.91869 -0.00001 0.00002 -0.00006 -0.00004 1.91865 A33 1.90304 -0.00001 -0.00004 0.00001 -0.00004 1.90301 A34 1.89918 -0.00000 0.00001 -0.00002 -0.00001 1.89917 A35 1.89555 0.00001 0.00001 -0.00002 -0.00001 1.89553 A36 1.98875 0.00002 0.00004 0.00000 0.00004 1.98879 A37 2.11376 0.00000 -0.00011 0.00010 -0.00000 2.11375 A38 2.18068 -0.00002 0.00007 -0.00011 -0.00003 2.18064 A39 2.07460 -0.00001 -0.00016 0.00017 0.00001 2.07461 A40 2.04870 0.00000 0.00021 -0.00023 -0.00002 2.04868 A41 2.15985 0.00001 -0.00004 0.00005 0.00001 2.15986 A42 2.12738 0.00000 -0.00006 0.00007 0.00002 2.12740 A43 2.06335 0.00002 0.00016 -0.00007 0.00009 2.06344 A44 2.09242 -0.00002 -0.00010 -0.00001 -0.00011 2.09231 A45 2.00347 0.00001 0.00003 -0.00001 0.00002 2.00349 A46 2.07640 0.00002 -0.00006 0.00011 0.00006 2.07646 A47 2.20328 -0.00002 0.00003 -0.00011 -0.00008 2.20320 A48 2.04217 -0.00001 -0.00004 0.00002 -0.00002 2.04215 A49 2.11459 0.00001 -0.00004 0.00004 0.00000 2.11459 A50 2.12642 0.00000 0.00009 -0.00007 0.00002 2.12644 A51 2.06686 -0.00000 -0.00004 0.00001 -0.00003 2.06683 A52 2.12466 -0.00000 -0.00006 0.00003 -0.00003 2.12463 A53 2.09166 0.00001 0.00009 -0.00004 0.00006 2.09172 A54 1.92486 0.00005 0.00004 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-0.00023 -2.94524 D43 1.25774 -0.00001 0.00015 -0.00037 -0.00022 1.25752 D44 -0.85358 -0.00001 0.00015 -0.00039 -0.00024 -0.85382 D45 -0.83223 -0.00001 -0.00017 0.00012 -0.00005 -0.83229 D46 -2.91268 -0.00001 -0.00034 0.00029 -0.00004 -2.91272 D47 1.25919 -0.00001 -0.00033 0.00027 -0.00006 1.25913 D48 -3.04303 -0.00002 0.00021 0.00000 0.00021 -3.04283 D49 0.09949 -0.00001 0.00038 -0.00021 0.00018 0.09967 D50 1.18160 0.00001 0.00009 0.00030 0.00039 1.18199 D51 -1.95907 0.00001 0.00027 0.00010 0.00036 -1.95870 D52 -0.93715 0.00000 0.00036 -0.00013 0.00023 -0.93692 D53 2.20538 0.00001 0.00054 -0.00034 0.00020 2.20558 D54 1.10654 -0.00000 0.00007 -0.00019 -0.00012 1.10642 D55 -0.99456 -0.00000 0.00011 -0.00025 -0.00014 -0.99470 D56 -3.08693 0.00000 0.00014 -0.00021 -0.00008 -3.08700 D57 -1.06275 0.00001 -0.00027 0.00021 -0.00005 -1.06280 D58 3.11935 0.00000 -0.00022 0.00015 -0.00007 3.11927 D59 1.02698 0.00001 -0.00020 0.00019 -0.00001 1.02696 D60 -3.12838 -0.00001 -0.00013 0.00001 -0.00012 -3.12850 D61 1.05371 -0.00001 -0.00008 -0.00006 -0.00014 1.05357 D62 -1.03866 -0.00000 -0.00006 -0.00001 -0.00008 -1.03873 D63 1.86241 0.00000 -0.00003 0.00007 0.00004 1.86245 D64 -1.28253 0.00000 -0.00003 0.00017 0.00014 -1.28238 D65 -2.25604 -0.00000 0.00014 -0.00016 -0.00002 -2.25606 D66 0.88221 -0.00000 0.00014 -0.00006 0.00008 0.88230 D67 -0.17254 0.00000 -0.00013 0.00012 -0.00001 -0.17255 D68 2.96572 0.00000 -0.00014 0.00022 0.00009 2.96580 D69 0.00753 -0.00000 -0.00011 0.00013 0.00002 0.00755 D70 3.14023 0.00000 0.00004 -0.00008 -0.00004 3.14019 D71 -3.13495 -0.00000 -0.00028 0.00033 0.00005 -3.13491 D72 -0.00225 -0.00000 -0.00013 0.00012 -0.00001 -0.00226 D73 3.14060 0.00000 0.00001 0.00005 0.00007 3.14067 D74 0.00781 -0.00000 0.00006 -0.00000 0.00006 0.00787 D75 -0.00011 0.00000 0.00018 -0.00014 0.00004 -0.00007 D76 -3.13291 0.00000 0.00023 -0.00020 0.00003 -3.13287 D77 3.13584 -0.00000 0.00016 -0.00023 -0.00007 3.13577 D78 -0.00410 -0.00000 0.00010 -0.00017 -0.00007 -0.00417 D79 0.00302 -0.00000 0.00001 -0.00002 -0.00001 0.00300 D80 -3.13693 -0.00000 -0.00005 0.00004 -0.00001 -3.13694 D81 0.00152 -0.00000 -0.00012 0.00007 -0.00004 0.00148 D82 -3.13970 0.00000 -0.00005 0.00008 0.00002 -3.13968 D83 3.13417 -0.00000 -0.00016 0.00013 -0.00003 3.13414 D84 -0.00705 0.00000 -0.00010 0.00013 0.00003 -0.00702 D85 0.00517 0.00000 -0.00033 0.00037 0.00004 0.00521 D86 -3.12637 0.00000 -0.00003 0.00006 0.00004 -3.12633 D87 3.13884 -0.00000 -0.00015 0.00012 -0.00003 3.13881 D88 0.00731 -0.00000 0.00016 -0.00019 -0.00003 0.00728 D89 -2.95386 -0.00000 0.00024 -0.00048 -0.00024 -2.95409 D90 0.18794 -0.00001 0.00015 -0.00045 -0.00030 0.18765 D91 0.19595 -0.00000 0.00005 -0.00022 -0.00017 0.19579 D92 -2.94543 -0.00001 -0.00004 -0.00019 -0.00023 -2.94566 D93 3.14115 -0.00000 -0.00001 -0.00004 -0.00005 3.14111 D94 -0.00146 0.00000 0.00007 -0.00006 0.00002 -0.00145 D95 -0.00210 -0.00000 0.00004 -0.00010 -0.00005 -0.00215 D96 3.13848 0.00000 0.00012 -0.00011 0.00001 3.13848 D97 3.13986 0.00001 0.00006 0.00001 0.00007 3.13993 D98 -0.00071 0.00000 -0.00002 0.00003 0.00001 -0.00069 D99 -0.00210 0.00000 0.00000 0.00001 0.00001 -0.00209 D100 3.14052 -0.00000 -0.00008 0.00003 -0.00005 3.14047 D101 -3.13326 -0.00000 -0.00006 -0.00001 -0.00006 -3.13332 D102 0.02152 -0.00000 -0.00003 -0.00007 -0.00010 0.02142 D103 0.00813 0.00000 0.00003 -0.00003 -0.00000 0.00812 D104 -3.12028 -0.00000 0.00006 -0.00010 -0.00005 -3.12032 D105 3.13501 0.00000 0.00006 0.00001 0.00006 3.13507 D106 -0.00373 0.00000 0.00005 0.00002 0.00008 -0.00366 D107 -0.00638 -0.00000 -0.00003 0.00004 0.00000 -0.00638 D108 3.13806 0.00000 -0.00003 0.00005 0.00002 3.13808 D109 -0.00449 -0.00000 -0.00003 0.00002 -0.00000 -0.00449 D110 -3.13944 -0.00000 0.00000 -0.00001 -0.00001 -3.13945 D111 3.12408 0.00000 -0.00005 0.00009 0.00004 3.12412 D112 -0.01087 0.00000 -0.00002 0.00005 0.00003 -0.01083 D113 0.00105 0.00000 0.00002 -0.00002 -0.00000 0.00105 D114 -3.13879 0.00000 -0.00001 0.00001 -0.00000 -3.13879 D115 3.13975 -0.00000 0.00002 -0.00004 -0.00001 3.13973 D116 -0.00009 -0.00000 -0.00001 -0.00000 -0.00001 -0.00010 D117 -0.00097 -0.00000 0.00002 -0.00001 0.00001 -0.00096 D118 -3.13938 -0.00000 0.00005 -0.00005 0.00001 -3.13937 D119 3.13402 0.00000 -0.00001 0.00003 0.00001 3.13403 D120 -0.00439 -0.00000 0.00002 -0.00001 0.00001 -0.00438 D121 0.00268 0.00000 -0.00002 0.00001 -0.00000 0.00267 D122 3.14109 -0.00000 -0.00005 0.00005 -0.00001 3.14108 D123 -3.14066 0.00000 0.00002 -0.00002 -0.00000 -3.14066 D124 -0.00225 0.00000 -0.00002 0.00001 -0.00001 -0.00225 Item Value Threshold Converged? Maximum Force 0.000338 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.009721 0.000006 NO RMS Displacement 0.001484 0.000004 NO Predicted change in Energy=-7.952394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758377 -1.550752 2.613497 2 9 0 -3.555844 -0.924584 1.740733 3 9 0 -6.938915 -0.986018 -1.491130 4 8 0 -0.783388 0.305960 -1.221569 5 7 0 -2.203597 2.004709 0.783653 6 7 0 1.569198 -1.036942 0.238987 7 7 0 -1.993589 2.742354 -0.326229 8 7 0 -3.829644 3.466072 0.762015 9 7 0 8.696464 0.781770 -1.731319 10 6 0 -1.506653 -0.179973 -0.116266 11 6 0 -0.867580 -1.538148 0.291973 12 6 0 -1.387892 0.834061 1.046934 13 6 0 -2.976278 -0.397941 -0.489481 14 6 0 -0.783990 -2.492126 -0.902271 15 6 0 0.498880 -1.349672 0.900196 16 6 0 -3.934785 -0.764629 0.453449 17 6 0 -3.420221 -0.237695 -1.802708 18 6 0 2.669256 -0.932648 1.066725 19 6 0 -5.270255 -0.968373 0.153090 20 6 0 -4.752023 -0.433164 -2.157869 21 6 0 -3.307027 2.438588 1.410972 22 6 0 2.416697 -1.173727 2.389811 23 6 0 -5.651893 -0.795239 -1.168732 24 6 0 3.973927 -0.574006 0.479391 25 6 0 -2.992547 3.607662 -0.294704 26 6 0 5.158599 -0.669667 1.221830 27 6 0 4.033706 -0.128142 -0.847269 28 6 0 6.375766 -0.319808 0.659307 29 6 0 5.246433 0.222723 -1.421181 30 6 0 6.420827 0.128565 -0.666424 31 6 0 7.681397 0.490345 -1.256167 32 1 0 -1.519273 -1.969342 1.059043 33 1 0 -0.343560 1.144164 1.132129 34 1 0 -1.719458 0.407793 1.993612 35 1 0 -0.125623 -2.074937 -1.664939 36 1 0 -1.774172 -2.651850 -1.335024 37 1 0 -0.384395 -3.456359 -0.581210 38 1 0 -1.025808 1.240991 -1.341388 39 1 0 -2.694925 0.039163 -2.558728 40 1 0 -5.980580 -1.248724 0.920577 41 1 0 -5.093505 -0.309769 -3.178400 42 1 0 -3.675890 1.985779 2.320856 43 1 0 3.096184 -1.143115 3.228619 44 1 0 -3.113533 4.364218 -1.056606 45 1 0 5.136280 -1.031331 2.244028 46 1 0 3.116484 -0.058334 -1.419906 47 1 0 7.290350 -0.397060 1.236238 48 1 0 5.289614 0.569973 -2.447366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445932 0.000000 3 F 8.741579 4.679090 0.000000 4 O 4.531242 4.239810 6.295426 0.000000 5 N 4.976235 3.365313 6.045025 2.987249 0.000000 6 N 2.561196 5.341715 8.682389 3.077544 4.876708 7 N 5.886091 4.489923 6.301905 2.863954 1.349096 8 N 7.046023 4.506741 5.879230 4.816699 2.186339 9 N 9.345122 12.848574 15.736831 9.505464 11.253088 10 C 3.802762 2.863926 5.661222 1.407458 2.463416 11 C 2.834320 3.114824 6.351804 2.387181 3.818183 12 C 3.570424 2.876492 6.369326 2.406329 1.450899 13 C 4.990500 2.363705 4.129362 2.416649 2.826770 14 C 3.952937 4.138337 6.363821 2.816245 5.007908 15 C 1.744469 4.162690 7.821220 2.981144 4.309157 16 C 5.225856 1.351400 3.585415 3.726010 3.282572 17 C 6.219942 3.611950 3.610855 2.754301 3.632880 18 C 2.534958 6.261487 9.942959 4.323331 5.696744 19 C 6.537367 2.337035 2.342691 4.862673 4.317547 20 C 7.374242 4.107485 2.352166 4.144035 4.592412 21 C 5.821375 3.388447 5.774143 4.224586 1.341394 22 C 1.715286 6.012871 10.130371 5.046988 5.833465 23 C 7.481151 3.588194 1.340434 4.991770 4.852037 24 C 3.980980 7.642731 11.096974 5.128319 6.701056 25 C 7.009728 5.000156 6.173099 4.079300 2.086804 26 C 4.698404 8.733600 12.402020 6.498405 7.845139 27 C 4.972776 8.058123 11.024923 4.851077 6.790649 28 C 6.073643 10.008602 13.503665 7.428511 8.889562 29 C 6.290189 9.423061 12.245352 6.033698 7.971180 30 C 6.755836 10.316854 13.431498 7.227750 8.944457 31 C 8.189541 11.715759 14.696543 8.466864 10.206236 32 H 2.789128 2.388272 6.069830 3.304499 4.041932 33 H 3.266694 3.868965 7.410660 2.536913 2.078872 34 H 3.218668 2.282869 6.428754 3.350222 2.061197 35 H 4.400141 4.968735 6.901949 2.509562 5.192021 36 H 4.818407 3.951972 5.428990 3.121405 5.133882 37 H 3.891455 4.675403 7.063446 3.837226 5.915709 38 H 5.159288 4.537650 6.320351 0.973348 2.546812 39 H 6.419115 4.489472 4.494688 2.348009 3.908489 40 H 6.954908 2.580129 2.608400 5.832378 4.986900 41 H 8.326502 5.190402 2.590315 4.773408 5.422752 42 H 5.679385 2.970045 5.831822 4.872077 2.128615 43 H 2.451506 6.819900 11.090714 6.079069 6.631315 44 H 7.965438 5.999347 6.591463 4.682547 3.127590 45 H 4.424064 8.707338 12.639771 6.988647 8.076140 46 H 4.904724 7.433706 10.098353 3.921869 6.116786 47 H 6.774549 10.870728 14.500255 8.468784 9.803487 48 H 7.116313 9.900303 12.364158 6.201099 8.285297 6 7 8 9 10 6 N 0.000000 7 N 5.224557 0.000000 8 N 7.049694 2.253695 0.000000 9 N 7.614969 10.958805 13.050884 0.000000 10 C 3.212703 2.970048 4.411498 10.374823 0.000000 11 C 2.488353 4.469090 5.834122 10.047222 1.555542 12 C 3.591352 2.427762 3.601502 10.460194 1.547709 13 C 4.647616 3.294507 4.150310 11.797745 1.531860 14 C 2.992912 5.403215 6.895359 10.064031 2.546781 15 C 1.296371 4.945826 6.476620 8.869515 2.534473 16 C 5.514886 4.083512 4.243242 12.911739 2.561683 17 C 5.449919 3.618835 4.523641 12.159707 2.551306 18 C 1.380636 6.098203 7.853489 6.862617 4.405020 19 C 6.840336 4.973507 4.702175 14.201522 3.854715 20 C 6.787290 4.587786 4.957878 13.509990 3.842483 21 C 6.101674 2.198922 1.322875 12.518101 3.525715 22 C 2.315817 6.493319 7.949480 7.761647 4.760320 23 C 7.360995 5.158251 5.020672 14.445719 4.320793 24 C 2.460656 6.874483 8.791919 5.387738 5.526918 25 C 6.531974 1.321994 1.355520 12.111255 4.072579 26 C 3.739609 8.074167 9.904760 4.831588 6.815856 27 C 2.842477 6.696232 8.794342 4.832266 5.588617 28 C 4.877915 8.966283 10.885487 3.509160 7.921717 29 C 4.226698 7.743732 9.882349 3.508766 6.889785 30 C 5.071142 8.817597 10.874352 2.595998 7.952534 31 C 6.475112 9.977058 12.059522 1.158041 9.282724 32 H 3.328740 4.933967 5.913524 10.941481 2.140876 33 H 3.035386 2.720958 4.204881 9.489610 2.159772 34 H 3.997652 3.302572 3.914433 11.068261 2.200532 35 H 2.752233 5.337390 7.093141 9.273317 2.810074 36 H 4.032811 5.492108 6.786126 11.026379 2.768955 37 H 3.216027 6.409256 7.848188 10.086947 3.494330 38 H 3.797449 2.054566 4.151721 9.740919 1.936821 39 H 5.212289 3.575355 4.904960 11.445515 2.725002 40 H 7.583440 5.777484 5.184686 15.052279 4.715219 41 H 7.523226 5.201905 5.601892 13.908586 4.717947 42 H 6.401716 3.226391 2.155201 13.074591 3.916074 43 H 3.358699 7.323906 8.677317 7.724591 5.770789 44 H 7.264920 2.101944 2.151014 12.359823 4.910802 45 H 4.091980 8.466520 10.139566 5.636101 7.101012 46 H 2.470566 5.928982 8.088938 5.651454 4.804963 47 H 5.842563 9.924150 11.781466 3.489010 8.903014 48 H 4.862116 7.890723 10.091996 3.487723 7.223966 11 12 13 14 15 11 C 0.000000 12 C 2.543239 0.000000 13 C 2.521378 2.530092 0.000000 14 C 1.530777 3.902258 3.059760 0.000000 15 C 1.507538 2.889659 3.861828 2.489949 0.000000 16 C 3.167357 3.065077 1.393669 3.840538 4.494357 17 C 3.548921 3.660531 1.395468 3.583708 4.888920 18 C 3.670978 4.425167 5.880454 4.270108 2.216342 19 C 4.441563 4.372695 2.449617 4.854090 5.829792 20 C 4.723517 4.816015 2.436808 4.643397 6.145221 21 C 4.797654 2.527867 3.430307 6.002395 5.394139 22 C 3.914103 4.506599 6.162495 4.777068 2.434734 23 C 5.057195 5.074002 2.788933 5.162064 6.513054 24 C 4.940130 5.572599 7.019619 5.312809 3.585343 25 C 5.598127 3.473869 4.010368 6.515694 6.180049 26 C 6.159036 6.719251 8.317370 6.568678 4.720046 27 C 5.225763 5.823021 7.024292 5.366716 4.128046 28 C 7.354274 7.858502 9.422661 7.643271 5.971301 29 C 6.589136 7.104899 8.298569 6.633676 5.513662 30 C 7.537727 8.025547 9.413505 7.670269 6.301503 31 C 8.921688 9.363462 10.722075 8.982379 7.721665 32 H 1.095001 2.806506 2.643878 2.158865 2.117112 33 H 2.859241 1.092727 3.455272 4.189912 2.642483 34 H 2.721757 1.089881 2.897335 4.203661 3.034018 35 H 2.160589 4.172510 3.510021 1.090483 2.737870 36 H 2.170106 4.239636 2.690745 1.092359 3.443638 37 H 2.162279 4.697400 4.010012 1.092018 2.722659 38 H 3.227463 2.449648 2.686294 3.766624 3.749788 39 H 3.735451 3.916758 2.133543 3.578121 4.908504 40 H 5.159620 5.044476 3.426066 5.645651 6.480279 41 H 5.604538 5.735273 3.423553 5.339978 6.999366 42 H 4.941764 2.860816 3.750942 6.229227 5.529215 43 H 4.948875 5.364319 7.159214 5.825790 3.494311 44 H 6.457623 4.456986 4.797773 7.242930 7.037552 45 H 6.333540 6.890396 8.584105 6.861685 4.838668 46 H 4.581828 5.212588 6.172744 4.626552 3.728576 47 H 8.291293 8.767177 10.410656 8.611474 6.866182 48 H 7.061104 7.541151 8.549569 6.975129 6.151613 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.634583 6.767447 0.000000 19 C 1.383910 2.789563 7.991986 0.000000 20 C 2.756216 1.392136 8.106964 2.428074 0.000000 21 C 3.401695 4.183664 6.870204 4.128427 4.803290 22 C 6.652682 7.247275 1.368380 8.008390 8.521759 23 C 2.362386 2.386030 8.617289 1.386664 1.385371 24 C 7.911051 7.745612 1.475043 9.258342 9.116863 25 C 4.534807 4.152560 7.384031 5.131137 4.784915 26 C 9.126284 9.106624 2.507996 10.487727 10.473717 27 C 8.099002 7.515711 2.484417 9.395233 8.888181 28 C 10.322195 10.100972 3.778860 11.675046 11.479418 29 C 9.422518 8.687257 3.763827 10.700362 10.046991 30 C 10.454214 9.913199 4.266645 11.770992 11.285943 31 C 11.808193 11.138881 5.704585 13.109506 12.500235 32 H 2.766365 3.847314 4.314923 3.986547 4.812384 33 H 4.123226 4.470867 3.659848 5.449188 5.722464 34 H 2.941828 4.209668 4.681529 4.229600 5.209458 35 H 4.551283 3.774760 4.071628 5.567490 4.933759 36 H 3.380604 2.959113 5.335551 4.155860 3.803582 37 H 4.573969 4.589999 4.290640 5.531808 5.540915 38 H 3.963092 2.851762 4.917032 5.012991 4.165828 39 H 3.355078 1.083638 6.546966 3.873166 2.148357 40 H 2.153563 3.872195 8.656843 1.082679 3.413402 41 H 3.839252 2.167395 8.869584 3.400563 1.083199 42 H 3.334514 4.691800 7.095840 3.996026 5.202723 43 H 7.568312 8.282366 2.213674 8.915532 9.545294 44 H 5.409232 4.672080 8.124406 5.878038 5.187707 45 H 9.249947 9.498403 2.735323 10.614705 10.840344 46 H 7.329987 6.550361 2.673531 8.581368 7.911921 47 H 11.258398 11.134493 4.655116 12.620159 12.511596 48 H 9.761425 8.770926 4.633895 10.983611 10.095770 21 22 23 24 25 21 C 0.000000 22 C 6.838711 0.000000 23 C 4.755092 8.826586 0.000000 24 C 7.934473 2.536600 9.768401 0.000000 25 C 2.091641 7.702481 5.217430 8.161944 0.000000 26 C 9.020191 3.022629 11.072366 1.401362 9.329340 27 C 8.097785 3.766518 9.713866 1.400855 7.976829 28 C 10.096051 4.404322 12.175071 2.421945 10.202962 29 C 9.278622 4.947842 10.948675 2.422028 8.978170 30 C 10.211901 5.202845 12.118427 2.791741 10.042603 31 C 11.474090 6.616597 13.395409 4.229697 11.161323 32 H 4.769671 4.230343 4.839427 5.697210 5.925043 33 H 3.245832 3.817513 6.101937 4.692427 3.888676 34 H 2.642721 4.445892 5.187654 5.972556 4.134767 35 H 6.320954 4.869966 5.694164 4.863872 6.510662 36 H 5.983535 5.798502 4.302485 6.375750 6.461284 37 H 6.874661 4.677980 5.930706 5.331773 7.535578 38 H 3.770104 5.621703 5.057341 5.621992 3.250345 39 H 4.678720 7.217189 3.372236 7.353892 4.236575 40 H 4.580899 8.525171 2.163076 9.987097 5.830071 41 H 5.639796 9.389065 2.141551 9.780981 5.298679 42 H 1.081196 6.863443 4.880151 8.274249 3.152557 43 H 7.558674 1.079925 9.797273 2.941526 8.488600 44 H 3.135989 8.551612 5.751159 8.773679 1.080514 45 H 9.166448 2.727208 11.317568 2.161980 9.697590 46 H 7.450502 4.030849 8.802872 2.146731 7.212895 47 H 10.971592 5.068179 13.169817 3.406287 11.140895 48 H 9.606286 5.890028 11.100237 3.406703 9.080511 26 27 28 29 30 26 C 0.000000 27 C 2.416569 0.000000 28 C 1.385760 2.791371 0.000000 29 C 2.790982 1.386790 2.428613 0.000000 30 C 2.407467 2.407685 1.400226 1.399187 0.000000 31 C 3.721640 3.722280 2.455618 2.455178 1.437957 32 H 6.805118 6.153017 8.075419 7.532027 8.391878 33 H 5.794116 4.969632 6.893194 6.214215 7.072705 34 H 7.004587 6.438690 8.236651 7.760070 8.568430 35 H 6.183140 4.664613 7.123950 5.847875 6.979144 36 H 7.650482 6.351257 8.708460 7.586797 8.679617 37 H 6.460758 5.537819 7.554907 6.778453 7.692203 38 H 6.961867 5.264728 7.824460 6.354859 7.559459 39 H 8.744879 6.944895 9.631306 8.024517 9.310517 40 H 11.158287 10.230685 12.393968 11.562647 12.578171 41 H 11.162312 9.421951 12.094308 10.501699 11.793303 42 H 9.290180 8.599044 10.445682 9.834585 10.691902 43 H 2.916318 4.303717 4.246747 5.301860 5.276531 44 H 9.947836 8.444416 10.720600 9.336698 10.440163 45 H 1.084522 3.404048 2.133995 3.875377 3.386171 46 H 3.394515 1.083551 3.874844 2.148412 3.394310 47 H 2.149159 3.875442 1.084104 3.409341 2.156960 48 H 3.875161 2.150576 3.409231 1.084207 2.155513 31 32 33 34 35 31 C 0.000000 32 H 9.801152 0.000000 33 H 8.398296 3.328898 0.000000 34 H 9.947057 2.562082 1.782552 0.000000 35 H 8.227839 3.061614 4.270093 4.699920 0.000000 36 H 9.964306 2.502468 4.747970 4.521529 1.777467 37 H 9.004946 2.487890 4.909380 4.831540 1.774756 38 H 8.739917 4.038788 2.567708 3.506792 3.451144 39 H 10.467487 4.301688 4.513576 4.670249 3.445227 40 H 13.943177 4.521253 6.127533 4.696021 6.453529 41 H 12.943465 5.786643 6.576972 6.216816 5.485092 42 H 12.000808 4.678264 3.636731 2.534710 6.706740 43 H 6.618586 5.166445 4.632360 5.207779 5.932558 44 H 11.470712 6.865247 4.778290 5.186576 7.124633 45 H 4.587427 6.824986 5.999813 7.009631 6.637527 46 H 4.600683 5.593512 4.464391 5.937652 3.825963 47 H 2.674414 8.950582 7.788632 9.077337 8.138105 48 H 2.673186 8.068702 6.698890 8.299137 6.077214 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.964127 4.801497 0.000000 39 H 3.096255 4.633336 2.390033 0.000000 40 H 4.974974 6.200508 5.988734 4.955779 0.000000 41 H 4.461093 6.230742 4.725001 2.501786 4.297691 42 H 6.203998 6.990908 4.581449 5.344338 4.211221 43 H 6.842769 5.655115 6.599980 8.272129 9.366209 44 H 7.148190 8.296724 3.767525 4.597576 6.605628 45 H 7.949217 6.658873 7.482646 9.248795 11.197472 46 H 5.536430 4.950368 4.342003 5.922744 9.468446 47 H 9.688191 8.459560 8.859224 10.691014 13.301976 48 H 7.843120 7.203351 6.446549 8.002938 11.902435 41 42 43 44 45 41 H 0.000000 42 H 6.125438 0.000000 43 H 10.431461 7.514985 0.000000 44 H 5.501677 4.168988 9.341010 0.000000 45 H 11.600513 9.314677 2.268018 10.395459 0.000000 46 H 8.399967 8.019230 4.773463 7.648795 4.295429 47 H 13.147491 11.274429 4.702894 11.669091 2.461292 48 H 10.445933 10.252839 6.321599 9.324344 4.959523 46 47 48 46 H 0.000000 47 H 4.958930 0.000000 48 H 2.484539 4.301981 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894155 0.0617465 0.0598175 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6784138490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000033 0.000066 -0.000284 Rot= 1.000000 -0.000009 -0.000006 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 4.47D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3361 2817. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255278 A.U. after 8 cycles NFock= 8 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 0.000018398 -0.000005486 0.000024890 2 9 0.000011869 -0.000006520 -0.000010300 3 9 0.000004824 -0.000001630 0.000000124 4 8 0.000021485 -0.000004005 -0.000003852 5 7 0.000013989 -0.000015232 -0.000023168 6 7 0.000001373 -0.000006080 -0.000029972 7 7 0.000003441 -0.000006275 0.000022983 8 7 -0.000045740 0.000024043 0.000014381 9 7 0.000027065 0.000008250 -0.000012122 10 6 -0.000008273 0.000016100 -0.000009542 11 6 -0.000009142 -0.000023150 -0.000006918 12 6 0.000001490 -0.000012350 0.000020190 13 6 0.000009111 0.000002171 0.000035844 14 6 -0.000005699 0.000004374 0.000000687 15 6 -0.000008157 0.000015886 -0.000004117 16 6 -0.000003258 0.000005978 -0.000009713 17 6 -0.000009769 -0.000006476 -0.000019025 18 6 0.000008405 -0.000004577 0.000008233 19 6 0.000015499 -0.000004149 0.000017217 20 6 0.000014312 0.000010326 -0.000000576 21 6 -0.000000020 0.000021165 -0.000006549 22 6 -0.000010998 -0.000005820 -0.000011675 23 6 -0.000015394 0.000003063 -0.000003053 24 6 -0.000012105 0.000007310 0.000002070 25 6 0.000008948 -0.000016826 0.000020939 26 6 -0.000000216 -0.000009301 0.000019910 27 6 0.000004772 -0.000002065 -0.000011942 28 6 0.000024826 0.000000073 0.000006826 29 6 -0.000009985 0.000008152 -0.000020641 30 6 0.000004791 0.000000776 -0.000000766 31 6 -0.000044248 -0.000006342 0.000016051 32 1 -0.000008326 0.000007510 -0.000008148 33 1 -0.000001725 -0.000006528 0.000001748 34 1 0.000002494 0.000002974 0.000002724 35 1 0.000002136 0.000001820 -0.000008683 36 1 0.000008105 0.000000392 0.000001741 37 1 0.000001192 0.000003500 -0.000002364 38 1 -0.000014220 -0.000001439 -0.000005800 39 1 -0.000006206 0.000002898 -0.000000926 40 1 -0.000003344 -0.000001633 -0.000000361 41 1 -0.000001238 0.000002722 -0.000002380 42 1 0.000009068 -0.000001971 -0.000001515 43 1 -0.000002509 -0.000006937 0.000002716 44 1 0.000000628 -0.000002568 0.000008057 45 1 0.000003858 0.000004232 -0.000012927 46 1 0.000004163 0.000003604 0.000000454 47 1 -0.000003084 -0.000002200 -0.000001448 48 1 -0.000002587 0.000002242 0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045740 RMS 0.000011971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037847 RMS 0.000008055 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= -7.97D-07 DEPred=-7.95D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.64D-03 DXMaxT set to 1.64D-01 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00303 0.00438 0.00493 0.00709 0.00871 Eigenvalues --- 0.00973 0.01072 0.01301 0.01381 0.01509 Eigenvalues --- 0.01583 0.01710 0.01743 0.01790 0.02006 Eigenvalues --- 0.02092 0.02102 0.02149 0.02154 0.02170 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02208 Eigenvalues --- 0.02215 0.02236 0.02242 0.02272 0.02277 Eigenvalues --- 0.02287 0.02395 0.02435 0.02496 0.02562 Eigenvalues --- 0.02655 0.02757 0.03969 0.04890 0.05011 Eigenvalues --- 0.05452 0.05640 0.05697 0.05726 0.06029 Eigenvalues --- 0.06762 0.07517 0.08463 0.09179 0.12461 Eigenvalues --- 0.14692 0.15855 0.15970 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16005 0.16024 0.16048 0.16123 0.16881 Eigenvalues --- 0.17149 0.18919 0.19730 0.21953 0.22286 Eigenvalues --- 0.22560 0.22671 0.23278 0.23558 0.23854 Eigenvalues --- 0.24160 0.24408 0.24595 0.24896 0.24980 Eigenvalues --- 0.25000 0.25069 0.25529 0.25969 0.26556 Eigenvalues --- 0.27898 0.28234 0.28943 0.29352 0.29699 Eigenvalues --- 0.30819 0.31909 0.32789 0.33885 0.34334 Eigenvalues --- 0.34463 0.34572 0.34594 0.34849 0.35232 Eigenvalues --- 0.35374 0.35472 0.35483 0.35517 0.35561 Eigenvalues --- 0.35616 0.35700 0.35863 0.36005 0.36089 Eigenvalues --- 0.36621 0.38998 0.39717 0.41885 0.42504 Eigenvalues --- 0.42975 0.43598 0.45191 0.45699 0.45956 Eigenvalues --- 0.46611 0.46875 0.47147 0.47523 0.47606 Eigenvalues --- 0.47909 0.48131 0.49232 0.49483 0.52395 Eigenvalues --- 0.52830 0.53417 0.54918 0.56675 0.60356 Eigenvalues --- 0.62065 0.65457 1.29343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.50286783D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00932 0.07487 0.12246 -0.10237 -0.02873 RFO-DIIS coefs: -0.02587 -0.01823 -0.01243 -0.01901 Iteration 1 RMS(Cart)= 0.00105157 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 0.00002 -0.00016 0.00019 0.00002 3.29659 R2 3.24142 -0.00002 0.00001 -0.00004 -0.00003 3.24139 R3 2.55378 -0.00001 -0.00004 0.00002 -0.00002 2.55376 R4 2.53305 -0.00000 0.00006 -0.00007 -0.00001 2.53305 R5 2.65971 0.00001 0.00009 -0.00005 0.00005 2.65976 R6 1.83936 0.00000 0.00001 0.00000 0.00001 1.83937 R7 2.54942 -0.00003 0.00004 -0.00010 -0.00006 2.54936 R8 2.74180 0.00001 0.00004 -0.00002 0.00003 2.74183 R9 2.53487 0.00002 -0.00007 0.00011 0.00003 2.53490 R10 2.44979 0.00001 0.00005 -0.00001 0.00004 2.44982 R11 2.60902 0.00001 -0.00005 0.00006 0.00001 2.60904 R12 2.49821 0.00001 0.00001 0.00001 0.00002 2.49823 R13 2.49987 0.00001 0.00006 -0.00004 0.00002 2.49989 R14 2.56156 0.00001 -0.00003 0.00003 0.00001 2.56157 R15 2.18838 0.00003 -0.00001 0.00003 0.00002 2.18840 R16 2.93955 -0.00000 -0.00005 0.00005 -0.00000 2.93954 R17 2.92475 0.00002 -0.00001 0.00009 0.00008 2.92482 R18 2.89480 -0.00002 -0.00006 0.00003 -0.00003 2.89476 R19 2.89275 -0.00001 0.00000 -0.00001 -0.00001 2.89274 R20 2.84883 0.00000 0.00003 -0.00000 0.00003 2.84886 R21 2.06925 -0.00000 0.00004 -0.00005 -0.00001 2.06924 R22 2.06495 -0.00000 -0.00001 -0.00000 -0.00001 2.06494 R23 2.05958 -0.00000 0.00000 -0.00001 -0.00001 2.05956 R24 2.63365 -0.00002 0.00002 -0.00004 -0.00002 2.63363 R25 2.63705 0.00002 -0.00007 0.00010 0.00003 2.63708 R26 2.06071 0.00001 -0.00001 0.00002 0.00002 2.06073 R27 2.06426 -0.00001 0.00001 -0.00004 -0.00003 2.06423 R28 2.06361 -0.00000 0.00000 -0.00001 -0.00001 2.06360 R29 2.61521 -0.00001 0.00000 -0.00004 -0.00004 2.61517 R30 2.63076 -0.00001 0.00005 -0.00005 -0.00000 2.63075 R31 2.04778 -0.00000 0.00001 -0.00002 -0.00001 2.04777 R32 2.58586 0.00000 0.00002 -0.00002 0.00001 2.58587 R33 2.78743 -0.00000 0.00001 0.00001 0.00002 2.78744 R34 2.62042 0.00001 -0.00000 0.00005 0.00005 2.62046 R35 2.04597 0.00000 -0.00001 0.00002 0.00001 2.04598 R36 2.61797 0.00001 -0.00004 0.00005 0.00001 2.61798 R37 2.04695 0.00000 -0.00001 0.00002 0.00001 2.04696 R38 2.04316 -0.00001 0.00001 -0.00003 -0.00002 2.04314 R39 2.04076 0.00000 -0.00001 0.00001 0.00001 2.04077 R40 2.64819 0.00002 -0.00000 0.00005 0.00004 2.64823 R41 2.64723 0.00001 -0.00004 0.00009 0.00005 2.64728 R42 2.04187 -0.00000 0.00001 -0.00002 -0.00001 2.04186 R43 2.61871 0.00001 -0.00001 0.00000 -0.00001 2.61870 R44 2.04945 -0.00001 0.00001 -0.00004 -0.00003 2.04942 R45 2.62065 -0.00001 0.00003 -0.00005 -0.00002 2.62063 R46 2.04761 -0.00000 0.00001 -0.00003 -0.00002 2.04759 R47 2.64604 0.00001 -0.00001 0.00005 0.00004 2.64609 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64408 0.00001 -0.00002 0.00005 0.00002 2.64410 R50 2.04885 -0.00000 -0.00000 0.00001 0.00000 2.04886 R51 2.71734 -0.00002 0.00003 -0.00008 -0.00006 2.71729 A1 1.56120 -0.00000 0.00005 -0.00006 -0.00001 1.56119 A2 1.87586 -0.00000 -0.00008 -0.00005 -0.00012 1.87573 A3 2.09778 0.00001 0.00006 0.00001 0.00006 2.09784 A4 1.91339 -0.00001 0.00002 -0.00004 -0.00003 1.91337 A5 2.26345 0.00001 -0.00010 0.00009 -0.00001 2.26345 A6 1.95010 -0.00001 -0.00000 -0.00004 -0.00004 1.95006 A7 1.79327 0.00000 0.00006 -0.00009 -0.00003 1.79323 A8 1.79219 -0.00004 0.00011 -0.00024 -0.00014 1.79206 A9 1.87175 0.00000 0.00011 -0.00010 0.00000 1.87175 A10 1.90136 0.00001 -0.00008 0.00016 0.00007 1.90143 A11 1.92922 0.00000 -0.00002 0.00014 0.00012 1.92934 A12 1.92121 -0.00001 0.00001 -0.00011 -0.00010 1.92111 A13 1.91118 -0.00001 -0.00003 -0.00011 -0.00014 1.91104 A14 1.92831 0.00000 0.00002 0.00003 0.00004 1.92836 A15 1.94101 0.00001 0.00007 0.00001 0.00008 1.94109 A16 1.94885 -0.00000 0.00004 -0.00007 -0.00002 1.94883 A17 1.85788 -0.00001 -0.00002 -0.00012 -0.00014 1.85774 A18 1.92109 -0.00001 0.00003 -0.00004 -0.00002 1.92107 A19 1.91092 0.00000 -0.00007 0.00012 0.00004 1.91097 A20 1.88185 0.00001 -0.00006 0.00011 0.00005 1.88190 A21 1.92742 0.00002 -0.00005 0.00010 0.00006 1.92748 A22 1.89915 -0.00000 0.00005 0.00000 0.00005 1.89920 A23 1.87774 -0.00001 -0.00005 -0.00002 -0.00007 1.87768 A24 1.89427 -0.00001 -0.00001 -0.00007 -0.00008 1.89419 A25 1.95327 0.00000 0.00004 0.00004 0.00008 1.95335 A26 1.91136 0.00000 0.00002 -0.00006 -0.00004 1.91132 A27 2.13225 -0.00003 -0.00011 -0.00004 -0.00014 2.13211 A28 2.11548 0.00002 0.00005 0.00007 0.00012 2.11560 A29 2.03546 0.00000 0.00005 -0.00004 0.00002 2.03548 A30 1.91790 0.00001 0.00001 0.00003 0.00005 1.91795 A31 1.92911 0.00000 0.00001 0.00000 0.00001 1.92912 A32 1.91865 -0.00001 0.00002 -0.00006 -0.00005 1.91861 A33 1.90301 -0.00000 -0.00001 0.00002 0.00001 1.90302 A34 1.89917 -0.00000 -0.00002 0.00001 -0.00001 1.89916 A35 1.89553 0.00000 -0.00001 0.00000 -0.00001 1.89553 A36 1.98879 0.00000 -0.00001 0.00002 0.00002 1.98880 A37 2.11375 0.00000 0.00003 0.00003 0.00006 2.11381 A38 2.18064 -0.00000 -0.00002 -0.00006 -0.00008 2.18056 A39 2.07461 -0.00002 -0.00003 -0.00005 -0.00008 2.07453 A40 2.04868 0.00001 0.00008 -0.00001 0.00007 2.04875 A41 2.15986 0.00001 -0.00004 0.00006 0.00002 2.15987 A42 2.12740 -0.00001 -0.00002 -0.00001 -0.00002 2.12738 A43 2.06344 0.00001 0.00006 -0.00000 0.00006 2.06350 A44 2.09231 -0.00000 -0.00004 0.00001 -0.00004 2.09227 A45 2.00349 0.00000 0.00002 0.00000 0.00002 2.00351 A46 2.07646 -0.00000 0.00000 0.00002 0.00002 2.07649 A47 2.20320 -0.00000 -0.00002 -0.00002 -0.00004 2.20316 A48 2.04215 -0.00000 -0.00001 -0.00001 -0.00002 2.04213 A49 2.11459 0.00001 -0.00000 0.00005 0.00005 2.11464 A50 2.12644 -0.00000 0.00001 -0.00004 -0.00002 2.12642 A51 2.06683 -0.00000 -0.00003 0.00002 -0.00000 2.06683 A52 2.12463 0.00000 -0.00003 0.00002 -0.00001 2.12462 A53 2.09172 0.00000 0.00005 -0.00004 0.00001 2.09173 A54 1.92494 0.00003 -0.00007 0.00017 0.00009 1.92503 A55 2.13974 -0.00002 0.00009 -0.00015 -0.00006 2.13967 A56 2.21848 -0.00001 -0.00002 -0.00001 -0.00003 2.21845 A57 1.92118 0.00001 -0.00006 0.00007 0.00001 1.92119 A58 2.10975 -0.00001 -0.00001 -0.00005 -0.00005 2.10970 A59 2.25221 0.00000 0.00006 -0.00002 0.00004 2.25225 A60 2.06662 0.00000 -0.00004 0.00003 -0.00001 2.06660 A61 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A62 2.13467 -0.00000 0.00004 -0.00003 0.00001 2.13468 A63 2.11785 -0.00000 0.00002 -0.00005 -0.00003 2.11782 A64 2.08544 -0.00000 0.00001 0.00000 0.00001 2.08545 A65 2.07989 0.00000 -0.00003 0.00004 0.00002 2.07991 A66 2.00079 0.00002 -0.00011 0.00022 0.00011 2.00090 A67 2.12480 -0.00001 0.00005 -0.00013 -0.00008 2.12472 A68 2.15758 -0.00001 0.00006 -0.00009 -0.00003 2.15755 A69 2.10625 -0.00000 0.00001 -0.00003 -0.00001 2.10624 A70 2.09985 0.00000 0.00000 0.00003 0.00003 2.09989 A71 2.07701 -0.00000 -0.00002 -0.00000 -0.00002 2.07699 A72 2.10571 0.00000 0.00001 -0.00000 0.00001 2.10572 A73 2.07701 0.00000 0.00002 -0.00000 0.00002 2.07704 A74 2.10046 -0.00000 -0.00004 0.00001 -0.00003 2.10043 A75 2.08684 -0.00001 0.00002 -0.00006 -0.00004 2.08681 A76 2.10247 0.00000 -0.00002 0.00001 -0.00001 2.10246 A77 2.09385 0.00001 -0.00000 0.00005 0.00004 2.09390 A78 2.08717 -0.00001 0.00002 -0.00006 -0.00004 2.08712 A79 2.10314 0.00000 -0.00002 0.00002 -0.00000 2.10314 A80 2.09287 0.00001 0.00001 0.00004 0.00004 2.09292 A81 2.10049 0.00001 -0.00003 0.00010 0.00006 2.10055 A82 2.09103 -0.00001 0.00003 -0.00006 -0.00003 2.09100 A83 2.09167 -0.00001 0.00000 -0.00003 -0.00003 2.09164 A84 3.14181 -0.00000 0.00003 -0.00012 -0.00008 3.14173 A85 3.14158 0.00000 0.00001 0.00015 0.00016 3.14174 D1 0.00613 0.00000 0.00005 0.00008 0.00013 0.00626 D2 -3.13837 -0.00000 -0.00007 -0.00006 -0.00013 -3.13850 D3 -0.00610 -0.00000 -0.00001 -0.00007 -0.00007 -0.00618 D4 3.12639 -0.00000 0.00000 0.00001 0.00001 3.12640 D5 -2.89927 -0.00001 -0.00124 -0.00007 -0.00130 -2.90057 D6 -0.82036 -0.00001 -0.00121 -0.00017 -0.00138 -0.82174 D7 1.30154 -0.00000 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0.00010 3.13236 D26 0.01608 -0.00000 0.00005 -0.00023 -0.00017 0.01590 D27 -3.13315 -0.00000 0.00009 -0.00019 -0.00011 -3.13326 D28 -0.00735 0.00000 0.00000 0.00005 0.00005 -0.00730 D29 3.13960 0.00000 -0.00000 0.00005 0.00004 3.13964 D30 -0.92924 0.00001 0.00004 0.00011 0.00015 -0.92909 D31 1.22419 0.00000 0.00016 0.00001 0.00017 1.22436 D32 -3.00950 0.00000 0.00010 0.00004 0.00014 -3.00936 D33 -2.99533 -0.00000 0.00007 0.00005 0.00012 -2.99521 D34 -0.84190 -0.00000 0.00019 -0.00005 0.00014 -0.84176 D35 1.20760 -0.00000 0.00013 -0.00003 0.00010 1.20770 D36 1.16468 0.00001 0.00006 0.00015 0.00022 1.16489 D37 -2.96508 0.00000 0.00018 0.00005 0.00023 -2.96484 D38 -0.91558 0.00000 0.00012 0.00008 0.00020 -0.91538 D39 1.29017 0.00000 0.00020 0.00012 0.00032 1.29049 D40 -0.79026 -0.00000 0.00018 0.00010 0.00028 -0.78998 D41 -2.90159 0.00000 0.00014 0.00019 0.00033 -2.90126 D42 -2.94524 0.00001 0.00029 0.00002 0.00031 -2.94493 D43 1.25752 0.00000 0.00026 -0.00000 0.00026 1.25778 D44 -0.85382 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-0.00000 -0.00037 -0.00007 -0.00044 -1.03917 D63 1.86245 -0.00001 -0.00049 -0.00000 -0.00049 1.86196 D64 -1.28238 -0.00001 -0.00062 -0.00015 -0.00078 -1.28316 D65 -2.25606 0.00000 -0.00034 -0.00007 -0.00041 -2.25647 D66 0.88230 -0.00000 -0.00048 -0.00022 -0.00070 0.88160 D67 -0.17255 0.00000 -0.00045 0.00011 -0.00034 -0.17289 D68 2.96580 -0.00000 -0.00059 -0.00004 -0.00063 2.96517 D69 0.00755 -0.00000 0.00004 0.00001 0.00004 0.00759 D70 3.14019 0.00000 0.00007 0.00013 0.00020 3.14039 D71 -3.13491 -0.00001 -0.00011 -0.00012 -0.00022 -3.13513 D72 -0.00226 -0.00000 -0.00007 0.00001 -0.00007 -0.00233 D73 3.14067 -0.00000 -0.00009 -0.00006 -0.00015 3.14052 D74 0.00787 -0.00000 -0.00008 -0.00011 -0.00019 0.00768 D75 -0.00007 0.00000 0.00005 0.00006 0.00011 0.00004 D76 -3.13287 0.00000 0.00006 0.00001 0.00008 -3.13280 D77 3.13577 0.00000 0.00008 0.00007 0.00015 3.13592 D78 -0.00417 0.00000 0.00005 0.00007 0.00011 -0.00406 D79 0.00300 -0.00000 0.00005 -0.00005 -0.00000 0.00300 D80 -3.13694 -0.00000 0.00001 -0.00006 -0.00004 -3.13698 D81 0.00148 -0.00000 -0.00000 -0.00009 -0.00009 0.00139 D82 -3.13968 0.00000 -0.00004 0.00005 0.00001 -3.13967 D83 3.13414 -0.00000 -0.00001 -0.00003 -0.00005 3.13409 D84 -0.00702 0.00000 -0.00005 0.00010 0.00005 -0.00697 D85 0.00521 -0.00000 -0.00004 0.00005 0.00001 0.00522 D86 -3.12633 -0.00000 -0.00005 -0.00003 -0.00008 -3.12641 D87 3.13881 -0.00000 0.00007 -0.00006 0.00001 3.13883 D88 0.00728 -0.00000 0.00006 -0.00014 -0.00008 0.00720 D89 -2.95409 -0.00000 -0.00023 -0.00042 -0.00065 -2.95474 D90 0.18765 -0.00001 -0.00019 -0.00054 -0.00073 0.18691 D91 0.19579 -0.00000 -0.00034 -0.00031 -0.00065 0.19514 D92 -2.94566 -0.00001 -0.00031 -0.00043 -0.00074 -2.94640 D93 3.14111 -0.00000 0.00004 -0.00013 -0.00009 3.14102 D94 -0.00145 0.00000 0.00001 0.00003 0.00003 -0.00141 D95 -0.00215 -0.00000 0.00008 -0.00013 -0.00005 -0.00220 D96 3.13848 0.00000 0.00004 0.00003 0.00007 3.13856 D97 3.13993 0.00000 -0.00007 0.00020 0.00013 3.14006 D98 -0.00069 0.00000 -0.00003 0.00004 0.00001 -0.00069 D99 -0.00209 0.00000 -0.00003 0.00007 0.00004 -0.00205 D100 3.14047 -0.00000 0.00001 -0.00009 -0.00009 3.14039 D101 -3.13332 -0.00000 0.00000 -0.00009 -0.00008 -3.13340 D102 0.02142 -0.00000 -0.00001 -0.00013 -0.00014 0.02128 D103 0.00812 0.00000 -0.00003 0.00003 0.00000 0.00813 D104 -3.12032 -0.00000 -0.00004 -0.00002 -0.00005 -3.12037 D105 3.13507 0.00000 -0.00001 0.00008 0.00007 3.13514 D106 -0.00366 0.00000 -0.00001 0.00010 0.00009 -0.00357 D107 -0.00638 -0.00000 0.00002 -0.00003 -0.00001 -0.00639 D108 3.13808 -0.00000 0.00002 -0.00001 0.00001 3.13809 D109 -0.00449 -0.00000 0.00002 -0.00001 0.00001 -0.00448 D110 -3.13945 0.00000 -0.00000 -0.00000 -0.00001 -3.13945 D111 3.12412 0.00000 0.00003 0.00004 0.00006 3.12419 D112 -0.01083 0.00000 0.00001 0.00004 0.00005 -0.01078 D113 0.00105 0.00000 -0.00001 0.00001 0.00001 0.00105 D114 -3.13879 -0.00000 -0.00000 0.00000 0.00000 -3.13879 D115 3.13973 -0.00000 -0.00000 -0.00001 -0.00001 3.13972 D116 -0.00010 -0.00000 0.00000 -0.00002 -0.00002 -0.00012 D117 -0.00096 0.00000 -0.00000 -0.00001 -0.00001 -0.00097 D118 -3.13937 0.00000 -0.00001 0.00000 -0.00001 -3.13938 D119 3.13403 -0.00000 0.00002 -0.00001 0.00000 3.13404 D120 -0.00438 0.00000 0.00001 -0.00000 0.00000 -0.00438 D121 0.00267 -0.00000 -0.00000 0.00000 0.00000 0.00267 D122 3.14108 -0.00000 0.00001 -0.00000 0.00000 3.14109 D123 -3.14066 0.00000 -0.00001 0.00002 0.00001 -3.14066 D124 -0.00225 0.00000 0.00000 0.00001 0.00001 -0.00224 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005260 0.000006 NO RMS Displacement 0.001052 0.000004 NO Predicted change in Energy=-7.458577D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758079 -1.549622 2.613226 2 9 0 -3.555127 -0.924648 1.740415 3 9 0 -6.938826 -0.987345 -1.490809 4 8 0 -0.783471 0.306829 -1.221933 5 7 0 -2.204129 2.004934 0.784073 6 7 0 1.569340 -1.036693 0.238634 7 7 0 -1.994812 2.742887 -0.325696 8 7 0 -3.830569 3.466018 0.763626 9 7 0 8.697405 0.779697 -1.730896 10 6 0 -1.506707 -0.179357 -0.116690 11 6 0 -0.867498 -1.537527 0.291345 12 6 0 -1.388027 0.834419 1.046799 13 6 0 -2.976293 -0.397607 -0.489814 14 6 0 -0.783554 -2.491321 -0.903015 15 6 0 0.498849 -1.348948 0.899824 16 6 0 -3.934489 -0.764682 0.453267 17 6 0 -3.420490 -0.237602 -1.803003 18 6 0 2.669274 -0.932297 1.066535 19 6 0 -5.269914 -0.968957 0.153162 20 6 0 -4.752285 -0.433548 -2.157923 21 6 0 -3.307264 2.438574 1.412113 22 6 0 2.416467 -1.172905 2.389663 23 6 0 -5.651846 -0.795955 -1.168619 24 6 0 3.974126 -0.574047 0.479342 25 6 0 -2.993991 3.607930 -0.293466 26 6 0 5.158541 -0.668938 1.222333 27 6 0 4.034363 -0.129454 -0.847751 28 6 0 6.375895 -0.319559 0.659922 29 6 0 5.247260 0.220929 -1.421564 30 6 0 6.421370 0.127547 -0.666247 31 6 0 7.682109 0.488829 -1.255864 32 1 0 -1.519316 -1.968851 1.058227 33 1 0 -0.343751 1.144734 1.131838 34 1 0 -1.719250 0.407862 1.993459 35 1 0 -0.125391 -2.073802 -1.665689 36 1 0 -1.773672 -2.651446 -1.335724 37 1 0 -0.383530 -3.455400 -0.582044 38 1 0 -1.026966 1.241521 -1.342252 39 1 0 -2.695452 0.039480 -2.559184 40 1 0 -5.980015 -1.249636 0.920744 41 1 0 -5.093972 -0.310351 -3.178417 42 1 0 -3.675455 1.985566 2.322156 43 1 0 3.095809 -1.142196 3.228590 44 1 0 -3.115520 4.364568 -1.055193 45 1 0 5.135881 -1.029561 2.244874 46 1 0 3.117365 -0.060233 -1.420795 47 1 0 7.290264 -0.396207 1.237272 48 1 0 5.290783 0.567190 -2.448071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444788 0.000000 3 F 8.740801 4.679119 0.000000 4 O 4.531140 4.239589 6.295679 0.000000 5 N 4.975474 3.364853 6.045343 2.987622 0.000000 6 N 2.561235 5.341167 8.682298 3.077991 4.877301 7 N 5.885686 4.489344 6.302015 2.864431 1.349065 8 N 7.045094 4.506433 5.880152 4.817439 2.186433 9 N 9.345054 12.848321 15.737592 9.506297 11.254765 10 C 3.802541 2.863621 5.661181 1.407483 2.463513 11 C 2.834392 3.114285 6.351361 2.387199 3.818165 12 C 3.569750 2.876064 6.369431 2.406446 1.450914 13 C 4.990143 2.363629 4.129340 2.416753 2.826875 14 C 3.953148 4.138092 6.363554 2.816266 5.008054 15 C 1.744482 4.161892 7.820798 2.981241 4.309062 16 C 5.225107 1.351390 3.585394 3.726036 3.282430 17 C 6.219720 3.611921 3.610855 2.754617 3.633381 18 C 2.534957 6.260778 9.942767 4.323652 5.697119 19 C 6.536496 2.337056 2.342700 4.862785 4.317535 20 C 7.373845 4.107482 2.352168 4.144360 4.592889 21 C 5.820258 3.388286 5.775129 4.225171 1.341412 22 C 1.715269 6.011912 10.129857 5.047063 5.833223 23 C 7.480474 3.588213 1.340431 4.991998 4.852291 24 C 3.980976 7.642178 11.097064 5.128842 6.701854 25 C 7.009082 4.999581 6.173484 4.079916 2.086760 26 C 4.698325 8.732801 12.401968 6.498775 7.845417 27 C 4.972854 8.057996 11.025442 4.851998 6.792440 28 C 6.073574 10.007937 13.503828 7.429016 8.890191 29 C 6.290240 9.422976 12.246037 6.034646 7.973124 30 C 6.755791 10.316474 13.431967 7.228463 8.945795 31 C 8.189464 11.715421 14.697143 8.467604 10.207723 32 H 2.789319 2.387523 6.068939 3.304440 4.041670 33 H 3.266204 3.868546 7.410739 2.536864 2.078916 34 H 3.217610 2.282555 6.428896 3.350319 2.061156 35 H 4.400500 4.968420 6.901730 2.509461 5.192165 36 H 4.818504 3.951967 5.428821 3.121672 5.134268 37 H 3.891659 4.675206 7.063218 3.837158 5.915750 38 H 5.159715 4.537259 6.319811 0.973352 2.547502 39 H 6.419185 4.489447 4.494666 2.348485 3.909191 40 H 6.953876 2.580225 2.608390 5.832470 4.986804 41 H 8.326189 5.190406 2.590334 4.773799 5.423381 42 H 5.677895 2.970226 5.833223 4.872606 2.128585 43 H 2.451459 6.818867 11.090113 6.079116 6.630945 44 H 7.964904 5.998707 6.591692 4.683107 3.127523 45 H 4.423945 8.706268 12.639448 6.988806 8.075756 46 H 4.904879 7.433883 10.099080 3.923112 6.119204 47 H 6.774441 10.869909 14.500306 8.469189 9.803794 48 H 7.116391 9.900461 12.365123 6.202239 8.287797 6 7 8 9 10 6 N 0.000000 7 N 5.225598 0.000000 8 N 7.050464 2.253784 0.000000 9 N 7.614962 10.961397 13.053317 0.000000 10 C 3.212996 2.970090 4.411808 10.375420 0.000000 11 C 2.488331 4.469174 5.834235 10.047207 1.555540 12 C 3.591687 2.427793 3.601598 10.461096 1.547751 13 C 4.647779 3.294380 4.150722 11.798372 1.531842 14 C 2.992560 5.403459 6.895787 10.063475 2.546848 15 C 1.296390 4.946045 6.476597 8.869507 2.534462 16 C 5.514725 4.083157 4.243342 12.912027 2.561559 17 C 5.450251 3.619158 4.524660 12.160735 2.551394 18 C 1.380642 6.099097 7.853972 6.862574 4.405196 19 C 6.840123 4.973266 4.702487 14.201883 3.854610 20 C 6.787504 4.588077 4.958994 13.511051 3.842529 21 C 6.102115 2.198890 1.322885 12.519684 3.526019 22 C 2.315838 6.493534 7.949155 7.761563 4.760277 23 C 7.360967 5.158276 5.021457 14.446447 4.320755 24 C 2.460687 6.875926 8.792963 5.387684 5.527256 25 C 6.532966 1.322005 1.355523 12.114201 4.072690 26 C 3.739689 8.075110 9.905169 4.831528 6.816025 27 C 2.842473 6.698794 8.796653 4.832232 5.589310 28 C 4.877985 8.967651 10.886379 3.509101 7.922007 29 C 4.226697 7.746535 9.884970 3.508762 6.890500 30 C 5.071140 8.819756 10.876221 2.595980 7.953025 31 C 6.475082 9.979418 12.061664 1.158053 9.283238 32 H 3.328731 4.933743 5.913246 10.941441 2.140766 33 H 3.035845 2.721122 4.204978 9.490574 2.159746 34 H 3.997621 3.302538 3.914394 11.068685 2.200620 35 H 2.752118 5.337678 7.093626 9.272995 2.810046 36 H 4.032587 5.492530 6.786859 11.025986 2.769213 37 H 3.215176 6.409423 7.848499 10.085598 3.494358 38 H 3.798718 2.055289 4.152505 9.743086 1.936761 39 H 5.212905 3.575999 4.906192 11.446885 2.725212 40 H 7.583098 5.777170 5.184805 15.052443 4.715109 41 H 7.523533 5.202410 5.603289 13.909911 4.718030 42 H 6.401796 3.226332 2.155184 13.075512 3.916417 43 H 3.358731 7.324018 8.676773 7.724510 5.770711 44 H 7.266053 2.101904 2.150996 12.363377 4.910837 45 H 4.092097 8.466757 10.139109 5.636011 7.100971 46 H 2.470539 5.932207 8.091967 5.651415 4.805926 47 H 5.842643 9.925191 11.781937 3.488957 8.903198 48 H 4.862095 7.894177 10.095408 3.487775 7.224856 11 12 13 14 15 11 C 0.000000 12 C 2.543185 0.000000 13 C 2.521238 2.530149 0.000000 14 C 1.530773 3.902270 3.059817 0.000000 15 C 1.507552 2.889463 3.861704 2.489940 0.000000 16 C 3.167008 3.064943 1.393659 3.840465 4.493914 17 C 3.548784 3.660806 1.395485 3.583666 4.888924 18 C 3.670964 4.425310 5.880522 4.269860 2.216334 19 C 4.441129 4.372619 2.449603 4.853919 5.829281 20 C 4.723267 4.816245 2.436807 4.643280 6.145094 21 C 4.797703 2.527892 3.430859 6.002733 5.393910 22 C 3.914118 4.506308 6.162332 4.777038 2.434722 23 C 5.056817 5.074085 2.788913 5.161887 6.512703 24 C 4.940138 5.573013 7.019881 5.312474 3.585363 25 C 5.598187 3.473872 4.010385 6.516014 6.180171 26 C 6.159086 6.719260 8.317487 6.568613 4.720080 27 C 5.225749 5.824147 7.024908 5.365985 4.128080 28 C 7.354321 7.858742 9.422920 7.643104 5.971337 29 C 6.589119 7.106069 8.299252 6.632941 5.513689 30 C 7.537709 8.026262 9.413979 7.669776 6.301498 31 C 8.921645 9.364243 10.722599 8.981828 7.721634 32 H 1.094996 2.806367 2.643487 2.158887 2.117159 33 H 2.859241 1.092722 3.455264 4.189863 2.642396 34 H 2.721619 1.089874 2.897513 4.203612 3.033543 35 H 2.160625 4.172481 3.509980 1.090492 2.738055 36 H 2.170097 4.239858 2.691032 1.092342 3.443621 37 H 2.162238 4.697307 4.010116 1.092012 2.722437 38 H 3.227564 2.450236 2.685753 3.766468 3.750405 39 H 3.735489 3.917193 2.133591 3.578156 4.908770 40 H 5.159152 5.044356 3.426072 5.645448 6.479659 41 H 5.604310 5.735588 3.423560 5.339830 6.999313 42 H 4.941760 2.860769 3.751734 6.229553 5.528727 43 H 4.948889 5.363955 7.159006 5.825784 3.494296 44 H 6.457668 4.456966 4.797639 7.243233 7.037757 45 H 6.333629 6.889933 8.584011 6.861899 4.838722 46 H 4.581807 5.214210 6.173591 4.625522 3.728631 47 H 8.291350 8.767181 10.410813 8.611439 6.866215 48 H 7.061067 7.542681 8.550448 6.974185 6.151635 16 17 18 19 20 16 C 0.000000 17 C 2.373344 0.000000 18 C 6.634295 6.767723 0.000000 19 C 1.383890 2.789593 7.991639 0.000000 20 C 2.756221 1.392136 8.107121 2.428110 0.000000 21 C 3.402007 4.184700 6.870313 4.128949 4.804407 22 C 6.652136 7.247297 1.368383 8.007745 8.521631 23 C 2.362373 2.386032 8.617165 1.386689 1.385378 24 C 7.910955 7.746137 1.475052 9.258219 9.117300 25 C 4.534521 4.153157 7.384838 5.131003 4.785534 26 C 9.125997 9.107057 2.508004 10.487412 10.474064 27 C 8.099306 7.516584 2.484455 9.395539 8.888993 28 C 10.322057 10.101578 3.778865 11.674904 11.479967 29 C 9.422894 8.688247 3.763852 10.700773 10.047959 30 C 10.454339 9.914018 4.266618 11.771146 11.286740 31 C 11.808377 11.139783 5.704529 13.109744 12.501145 32 H 2.765693 3.846859 4.314951 3.985714 4.811743 33 H 4.123073 4.471070 3.660141 5.449090 5.722646 34 H 2.941825 4.209984 4.681277 4.229602 5.209726 35 H 4.551154 3.774675 4.071638 5.567317 4.933648 36 H 3.380753 2.959224 5.335362 4.155870 3.803580 37 H 4.573963 4.589999 4.289927 5.531697 5.540849 38 H 3.962629 2.851149 4.918325 5.012492 4.165235 39 H 3.355108 1.083635 6.547554 3.873192 2.148331 40 H 2.153576 3.872232 8.656336 1.082685 3.413431 41 H 3.839264 2.167394 8.869860 3.400608 1.083206 42 H 3.335222 4.693018 7.095498 3.997003 5.204112 43 H 7.567696 8.282353 2.213701 8.914796 9.545119 44 H 5.408823 4.672493 8.125413 5.877756 5.188152 45 H 9.249412 9.498631 2.735341 10.614117 10.840465 46 H 7.330553 6.551419 2.673591 8.581933 7.912908 47 H 11.258131 11.135021 4.655115 12.619882 12.512064 48 H 9.762033 8.772120 4.633921 10.984283 10.096974 21 22 23 24 25 21 C 0.000000 22 C 6.838091 0.000000 23 C 4.755987 8.826162 0.000000 24 C 7.935024 2.536585 9.768539 0.000000 25 C 2.091538 7.702507 5.217689 8.163383 0.000000 26 C 9.020117 3.022518 11.072364 1.401384 9.330221 27 C 8.099460 3.766594 9.714413 1.400881 7.979538 28 C 10.096369 4.404234 12.175264 2.421955 10.204356 29 C 9.280494 4.947890 10.949363 2.422044 8.981236 30 C 10.213068 5.202789 12.118901 2.791704 10.044952 31 C 11.475449 6.616511 13.395993 4.229631 11.163965 32 H 4.769423 4.230442 4.838629 5.697236 5.924713 33 H 3.245765 3.817378 6.101987 4.692975 3.888779 34 H 2.642640 4.445217 5.187795 5.972540 4.134662 35 H 6.321292 4.870169 5.694004 4.863791 6.511063 36 H 5.984214 5.798436 4.302441 6.375519 6.461831 37 H 6.874869 4.677693 5.930587 5.330845 7.535809 38 H 3.770839 5.622621 5.056774 5.623647 3.251005 39 H 4.679869 7.217526 3.372223 7.354748 4.237504 40 H 4.581259 8.524349 2.163090 9.986800 5.829802 41 H 5.641089 9.389048 2.141570 9.781572 5.299602 42 H 1.081184 6.862362 4.881443 8.274278 3.152449 43 H 7.557834 1.079929 9.796774 2.941530 8.488477 44 H 3.135892 8.551814 5.751244 8.775408 1.080508 45 H 9.165596 2.727035 11.317311 2.162006 9.697644 46 H 7.452870 4.030991 8.803632 2.146757 7.216299 47 H 10.971516 5.068053 13.169902 3.406297 11.141911 48 H 9.608825 5.890102 11.101184 3.406722 9.084377 26 27 28 29 30 26 C 0.000000 27 C 2.416623 0.000000 28 C 1.385757 2.791414 0.000000 29 C 2.791043 1.386777 2.428688 0.000000 30 C 2.407459 2.407654 1.400249 1.399199 0.000000 31 C 3.721596 3.722214 2.455590 2.455140 1.437927 32 H 6.805181 6.153006 8.075468 7.532002 8.391853 33 H 5.794205 4.970936 6.893511 6.215519 7.073517 34 H 7.004152 6.439351 8.236434 7.760773 8.568682 35 H 6.183385 4.664018 7.124083 5.847287 6.978890 36 H 7.650462 6.350735 8.708372 7.586264 8.679270 37 H 6.460240 5.536271 7.554191 6.776872 7.690986 38 H 6.963292 5.266987 7.826111 6.357186 7.561457 39 H 8.745681 6.946074 9.632284 8.025819 9.311681 40 H 11.157759 10.230843 12.393611 11.562901 12.578137 41 H 11.162850 9.422910 12.095073 10.502851 11.794315 42 H 9.289536 8.600169 10.445394 9.835864 10.692458 43 H 2.916146 4.303846 4.246617 5.301960 5.276492 44 H 9.949039 8.447490 10.722389 9.340239 10.442983 45 H 1.084505 3.404095 2.133966 3.875421 3.386149 46 H 3.394561 1.083538 3.874874 2.148373 3.394268 47 H 2.149151 3.875484 1.084103 3.409418 2.157008 48 H 3.875224 2.150565 3.409313 1.084208 2.155553 31 32 33 34 35 31 C 0.000000 32 H 9.801094 0.000000 33 H 8.399152 3.328932 0.000000 34 H 9.947372 2.561913 1.782518 0.000000 35 H 8.227520 3.061661 4.269990 4.699831 0.000000 36 H 9.963910 2.502326 4.748107 4.521702 1.777465 37 H 9.003638 2.488037 4.909196 4.831372 1.774749 38 H 8.741967 4.038712 2.568515 3.507308 3.450915 39 H 10.468730 4.301436 4.513948 4.670678 3.445215 40 H 13.943224 4.520399 6.127401 4.695970 6.453333 41 H 12.944618 5.786013 6.577247 6.217144 5.484971 42 H 12.001529 4.678019 3.636497 2.534547 6.707036 43 H 6.618514 5.166548 4.632169 5.207017 5.932789 44 H 11.473901 6.864882 4.778403 5.186460 7.125039 45 H 4.587369 6.825104 5.999397 7.008724 6.638066 46 H 4.600604 5.593495 4.466229 5.938779 3.824905 47 H 2.674427 8.950641 7.788697 9.076877 8.138394 48 H 2.673188 8.068649 6.700543 8.300189 6.076339 36 37 38 39 40 36 H 0.000000 37 H 1.773942 0.000000 38 H 3.963938 4.801353 0.000000 39 H 3.096387 4.633384 2.389492 0.000000 40 H 4.974941 6.200355 5.988297 4.955812 0.000000 41 H 4.461013 6.230630 4.724442 2.501746 4.297726 42 H 6.204735 6.991084 4.582137 5.345571 4.212064 43 H 6.842707 5.654878 6.600907 8.272447 9.365270 44 H 7.148685 8.296959 3.768008 4.598351 6.605221 45 H 7.949409 6.658833 7.483712 9.249410 11.196646 46 H 5.535690 4.948427 4.344676 5.924079 9.468886 47 H 9.688207 8.459060 8.860723 10.691933 13.301460 48 H 7.842414 7.201466 6.449148 8.004422 11.902969 41 42 43 44 45 41 H 0.000000 42 H 6.126967 0.000000 43 H 10.431406 7.513623 0.000000 44 H 5.502474 4.168892 9.341084 0.000000 45 H 11.600829 9.313248 2.267659 10.395801 0.000000 46 H 8.401063 8.021058 4.773666 7.652541 4.295477 47 H 13.148194 11.273722 4.702691 11.670506 2.461253 48 H 10.447327 10.254769 6.321740 9.328779 4.959570 46 47 48 46 H 0.000000 47 H 4.958960 0.000000 48 H 2.484492 4.302071 0.000000 Symmetry turned off 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 0.0617366 0.0598160 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6487515265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000002 -0.000025 0.000062 Rot= 1.000000 0.000010 -0.000001 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3621 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255282 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006904 -0.000000571 0.000013577 2 9 -0.000008543 -0.000005933 0.000005870 3 9 0.000003402 0.000003769 0.000000214 4 8 -0.000022381 0.000011267 0.000013914 5 7 0.000007052 -0.000000992 0.000009353 6 7 -0.000012565 0.000003596 -0.000000855 7 7 -0.000023008 -0.000007595 -0.000003167 8 7 0.000014341 -0.000002012 0.000014997 9 7 0.000001013 0.000007948 -0.000002015 10 6 -0.000007485 0.000005572 -0.000002190 11 6 0.000005578 -0.000011945 0.000001118 12 6 0.000002499 0.000004441 -0.000002144 13 6 0.000011469 0.000004826 0.000008230 14 6 0.000001856 0.000009980 0.000002203 15 6 0.000005350 -0.000010305 -0.000024241 16 6 0.000006103 0.000004536 -0.000012384 17 6 -0.000002425 0.000003481 0.000003586 18 6 0.000018858 0.000004480 0.000006918 19 6 -0.000006019 -0.000001319 -0.000002462 20 6 0.000009363 0.000005051 0.000000947 21 6 -0.000016007 -0.000013585 0.000005253 22 6 -0.000006526 -0.000008017 -0.000011502 23 6 -0.000006883 -0.000005289 0.000007949 24 6 -0.000005928 -0.000000377 -0.000006339 25 6 0.000015248 0.000010064 -0.000016283 26 6 -0.000011653 -0.000000856 -0.000003837 27 6 -0.000000398 -0.000007748 0.000014462 28 6 0.000010430 0.000005470 -0.000013692 29 6 0.000002647 0.000004784 -0.000002690 30 6 -0.000003007 0.000002011 0.000006742 31 6 0.000003616 -0.000006617 -0.000000964 32 1 0.000005303 -0.000003087 -0.000005306 33 1 -0.000000098 0.000001562 -0.000000263 34 1 0.000004105 -0.000004162 -0.000000251 35 1 -0.000001334 0.000000930 -0.000001425 36 1 -0.000003070 0.000001872 -0.000003411 37 1 0.000001155 -0.000001073 -0.000002810 38 1 0.000004707 -0.000001027 0.000003590 39 1 0.000000853 0.000002339 -0.000002488 40 1 0.000000742 -0.000000976 -0.000002184 41 1 -0.000001186 0.000002911 0.000002762 42 1 0.000001896 -0.000008174 0.000003977 43 1 -0.000002548 -0.000005548 -0.000001809 44 1 -0.000000956 0.000003033 0.000005537 45 1 0.000001211 -0.000000378 -0.000004250 46 1 -0.000004359 0.000001509 -0.000000009 47 1 -0.000001042 0.000000012 -0.000005562 48 1 0.000001720 0.000002145 0.000003333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024241 RMS 0.000007313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031906 RMS 0.000006000 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= -4.82D-08 DEPred=-7.46D-08 R= 6.46D-01 Trust test= 6.46D-01 RLast= 3.62D-03 DXMaxT set to 1.64D-01 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00253 0.00407 0.00488 0.00728 0.00828 Eigenvalues --- 0.00966 0.01052 0.01324 0.01447 0.01511 Eigenvalues --- 0.01646 0.01731 0.01732 0.01790 0.02010 Eigenvalues --- 0.02092 0.02103 0.02149 0.02154 0.02174 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02208 Eigenvalues --- 0.02214 0.02236 0.02242 0.02272 0.02277 Eigenvalues --- 0.02288 0.02398 0.02450 0.02496 0.02564 Eigenvalues --- 0.02745 0.02832 0.03974 0.04884 0.05027 Eigenvalues --- 0.05455 0.05640 0.05714 0.05823 0.06546 Eigenvalues --- 0.06819 0.07650 0.08352 0.09203 0.12462 Eigenvalues --- 0.14770 0.15820 0.15902 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16024 0.16071 0.16188 0.16880 Eigenvalues --- 0.17120 0.19082 0.20377 0.21981 0.22245 Eigenvalues --- 0.22602 0.22934 0.23019 0.23505 0.23937 Eigenvalues --- 0.24218 0.24469 0.24627 0.24899 0.24994 Eigenvalues --- 0.24996 0.25169 0.25821 0.25905 0.26387 Eigenvalues --- 0.27986 0.28769 0.29263 0.29479 0.30243 Eigenvalues --- 0.31621 0.32843 0.33035 0.34004 0.34336 Eigenvalues --- 0.34490 0.34571 0.34603 0.34879 0.35256 Eigenvalues --- 0.35360 0.35476 0.35482 0.35519 0.35591 Eigenvalues --- 0.35653 0.35756 0.35884 0.36080 0.36208 Eigenvalues --- 0.36804 0.39188 0.39810 0.41886 0.42507 Eigenvalues --- 0.43007 0.43635 0.45120 0.45665 0.46579 Eigenvalues --- 0.46697 0.47008 0.47407 0.47539 0.47668 Eigenvalues --- 0.48103 0.49006 0.49284 0.49844 0.52400 Eigenvalues --- 0.52843 0.53486 0.54921 0.56684 0.60885 Eigenvalues --- 0.62216 0.65606 1.29212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.09364975D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88586 0.34235 -0.07755 -0.10447 -0.03872 RFO-DIIS coefs: 0.00115 -0.00106 -0.00518 -0.00238 0.00000 Iteration 1 RMS(Cart)= 0.00042002 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29659 0.00001 -0.00003 0.00006 0.00004 3.29663 R2 3.24139 -0.00000 0.00002 -0.00003 -0.00001 3.24138 R3 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R4 2.53305 -0.00000 -0.00001 -0.00000 -0.00001 2.53304 R5 2.65976 -0.00002 -0.00000 -0.00001 -0.00002 2.65974 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83937 R7 2.54936 0.00001 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00001 -0.00001 0.00000 -0.00001 2.74182 R9 2.53490 -0.00000 0.00000 0.00001 0.00001 2.53491 R10 2.44982 -0.00001 -0.00000 -0.00000 -0.00000 2.44982 R11 2.60904 0.00001 -0.00002 0.00003 0.00001 2.60905 R12 2.49823 -0.00001 0.00001 -0.00001 -0.00001 2.49822 R13 2.49989 0.00000 -0.00001 0.00002 0.00000 2.49989 R14 2.56157 0.00001 -0.00001 0.00002 0.00001 2.56158 R15 2.18840 0.00000 -0.00000 0.00001 0.00000 2.18841 R16 2.93954 0.00002 -0.00000 0.00005 0.00004 2.93959 R17 2.92482 -0.00002 0.00001 -0.00003 -0.00003 2.92480 R18 2.89476 -0.00001 0.00004 -0.00007 -0.00004 2.89472 R19 2.89274 -0.00001 0.00001 -0.00003 -0.00002 2.89272 R20 2.84886 -0.00000 0.00000 0.00000 0.00000 2.84886 R21 2.06924 -0.00000 0.00000 -0.00001 -0.00001 2.06923 R22 2.06494 0.00000 0.00000 -0.00000 -0.00000 2.06494 R23 2.05956 -0.00000 -0.00001 0.00001 -0.00000 2.05956 R24 2.63363 0.00000 0.00003 -0.00003 -0.00000 2.63363 R25 2.63708 -0.00000 -0.00001 0.00001 0.00000 2.63709 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06360 0.00000 -0.00000 0.00001 0.00000 2.06361 R29 2.61517 0.00001 -0.00001 0.00001 -0.00000 2.61517 R30 2.63075 -0.00001 0.00001 -0.00002 -0.00001 2.63074 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58587 -0.00000 0.00000 -0.00001 -0.00000 2.58587 R33 2.78744 -0.00001 0.00001 -0.00002 -0.00001 2.78744 R34 2.62046 -0.00001 0.00001 -0.00001 -0.00000 2.62046 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 R36 2.61798 0.00000 -0.00001 0.00002 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R41 2.64728 -0.00001 0.00001 -0.00002 -0.00001 2.64727 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61870 0.00001 -0.00001 0.00003 0.00001 2.61872 R44 2.04942 -0.00000 0.00001 -0.00002 -0.00001 2.04941 R45 2.62063 0.00001 -0.00000 0.00001 0.00000 2.62063 R46 2.04759 0.00000 -0.00000 0.00001 0.00000 2.04759 R47 2.64609 -0.00001 0.00001 -0.00002 -0.00001 2.64608 R48 2.04866 -0.00000 0.00000 -0.00001 -0.00001 2.04865 R49 2.64410 -0.00000 -0.00000 0.00000 -0.00000 2.64410 R50 2.04886 -0.00000 0.00001 -0.00001 -0.00001 2.04885 R51 2.71729 0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56119 -0.00000 0.00000 -0.00001 -0.00001 1.56118 A2 1.87573 0.00000 -0.00006 0.00005 -0.00000 1.87573 A3 2.09784 -0.00001 -0.00000 -0.00001 -0.00002 2.09783 A4 1.91337 0.00000 0.00002 -0.00003 -0.00001 1.91336 A5 2.26345 0.00001 -0.00003 0.00004 0.00002 2.26347 A6 1.95006 0.00000 0.00001 -0.00001 0.00000 1.95006 A7 1.79323 0.00001 -0.00002 0.00005 0.00002 1.79326 A8 1.79206 0.00001 0.00001 0.00001 0.00002 1.79207 A9 1.87175 0.00000 -0.00004 0.00006 0.00002 1.87176 A10 1.90143 -0.00001 -0.00009 0.00002 -0.00007 1.90136 A11 1.92934 -0.00001 -0.00001 -0.00005 -0.00006 1.92928 A12 1.92111 0.00001 0.00002 0.00005 0.00007 1.92119 A13 1.91104 0.00000 0.00004 -0.00002 0.00002 1.91106 A14 1.92836 0.00000 0.00009 -0.00007 0.00002 1.92837 A15 1.94109 -0.00001 -0.00000 -0.00001 -0.00001 1.94108 A16 1.94883 0.00000 -0.00003 0.00005 0.00002 1.94884 A17 1.85774 0.00000 0.00001 -0.00001 0.00000 1.85774 A18 1.92107 -0.00000 -0.00001 -0.00001 -0.00002 1.92105 A19 1.91097 -0.00000 0.00002 -0.00003 -0.00000 1.91096 A20 1.88190 -0.00000 0.00001 0.00001 0.00002 1.88192 A21 1.92748 -0.00003 -0.00003 -0.00004 -0.00007 1.92740 A22 1.89920 0.00001 0.00001 -0.00002 -0.00001 1.89919 A23 1.87768 0.00001 0.00000 0.00004 0.00004 1.87772 A24 1.89419 0.00001 -0.00002 -0.00001 -0.00003 1.89416 A25 1.95335 0.00001 0.00003 0.00002 0.00006 1.95341 A26 1.91132 -0.00000 0.00000 0.00001 0.00001 1.91133 A27 2.13211 0.00003 0.00003 0.00001 0.00005 2.13215 A28 2.11560 -0.00003 -0.00003 -0.00001 -0.00004 2.11556 A29 2.03548 -0.00001 -0.00000 -0.00000 -0.00001 2.03547 A30 1.91795 0.00000 -0.00001 0.00002 0.00000 1.91795 A31 1.92912 -0.00000 0.00000 -0.00001 -0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00002 -0.00001 1.91860 A33 1.90302 0.00000 0.00001 0.00000 0.00001 1.90302 A34 1.89916 0.00000 -0.00000 0.00000 -0.00000 1.89916 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98880 -0.00000 -0.00000 -0.00000 -0.00000 1.98880 A37 2.11381 -0.00000 0.00004 -0.00002 0.00001 2.11383 A38 2.18056 0.00000 -0.00003 0.00002 -0.00001 2.18055 A39 2.07453 0.00001 0.00002 -0.00001 0.00001 2.07454 A40 2.04875 -0.00001 -0.00001 -0.00000 -0.00002 2.04873 A41 2.15987 -0.00000 -0.00001 0.00001 0.00001 2.15988 A42 2.12738 0.00000 0.00001 -0.00001 0.00000 2.12738 A43 2.06350 -0.00000 -0.00001 0.00002 0.00001 2.06351 A44 2.09227 -0.00000 0.00001 -0.00001 -0.00001 2.09227 A45 2.00351 -0.00000 -0.00000 -0.00001 -0.00001 2.00350 A46 2.07649 -0.00001 0.00001 -0.00002 -0.00001 2.07647 A47 2.20316 0.00001 -0.00001 0.00003 0.00002 2.20318 A48 2.04213 0.00000 0.00001 -0.00001 0.00000 2.04213 A49 2.11464 0.00000 0.00001 0.00001 0.00001 2.11465 A50 2.12642 -0.00000 -0.00001 -0.00000 -0.00001 2.12641 A51 2.06683 0.00000 -0.00000 0.00001 0.00001 2.06684 A52 2.12462 -0.00000 0.00000 -0.00000 0.00000 2.12463 A53 2.09173 -0.00000 0.00000 -0.00001 -0.00001 2.09172 A54 1.92503 -0.00001 -0.00002 0.00001 -0.00001 1.92502 A55 2.13967 0.00000 0.00003 -0.00004 -0.00002 2.13966 A56 2.21845 0.00001 -0.00001 0.00003 0.00003 2.21848 A57 1.92119 0.00001 -0.00001 0.00003 0.00002 1.92121 A58 2.10970 -0.00001 0.00001 -0.00004 -0.00003 2.10967 A59 2.25225 0.00000 -0.00000 0.00001 0.00001 2.25226 A60 2.06660 0.00000 -0.00001 0.00002 0.00001 2.06661 A61 2.08190 -0.00000 0.00001 -0.00001 0.00000 2.08190 A62 2.13468 -0.00000 0.00000 -0.00001 -0.00001 2.13467 A63 2.11782 0.00001 -0.00001 0.00003 0.00002 2.11785 A64 2.08545 -0.00001 0.00001 -0.00002 -0.00002 2.08543 A65 2.07991 -0.00000 0.00000 -0.00001 -0.00001 2.07990 A66 2.00090 -0.00001 0.00001 -0.00003 -0.00003 2.00087 A67 2.12472 0.00001 -0.00001 0.00002 0.00001 2.12474 A68 2.15755 0.00001 0.00000 0.00001 0.00002 2.15757 A69 2.10624 0.00000 -0.00000 0.00001 0.00001 2.10624 A70 2.09989 -0.00000 -0.00000 0.00001 0.00000 2.09989 A71 2.07699 -0.00000 0.00000 -0.00001 -0.00001 2.07698 A72 2.10572 0.00000 -0.00001 0.00001 0.00001 2.10572 A73 2.07704 -0.00000 0.00000 -0.00002 -0.00002 2.07702 A74 2.10043 0.00000 0.00001 0.00000 0.00001 2.10044 A75 2.08681 0.00000 0.00001 -0.00001 -0.00000 2.08680 A76 2.10246 0.00000 -0.00000 0.00001 0.00001 2.10247 A77 2.09390 -0.00000 -0.00001 -0.00000 -0.00001 2.09389 A78 2.08712 0.00000 0.00001 -0.00001 0.00000 2.08713 A79 2.10314 0.00000 -0.00000 0.00001 0.00001 2.10315 A80 2.09292 -0.00000 -0.00000 -0.00001 -0.00001 2.09291 A81 2.10055 -0.00000 -0.00001 0.00001 -0.00000 2.10055 A82 2.09100 -0.00000 0.00000 -0.00001 -0.00001 2.09099 A83 2.09164 0.00000 0.00000 0.00000 0.00001 2.09164 A84 3.14173 0.00000 0.00016 -0.00010 0.00006 3.14179 A85 3.14174 -0.00001 -0.00003 -0.00026 -0.00029 3.14145 D1 0.00626 -0.00000 -0.00004 -0.00002 -0.00005 0.00621 D2 -3.13850 0.00000 0.00003 -0.00001 0.00002 -3.13848 D3 -0.00618 0.00000 0.00000 0.00006 0.00006 -0.00611 D4 3.12640 0.00000 0.00003 0.00001 0.00004 3.12644 D5 -2.90057 -0.00000 -0.00028 0.00012 -0.00016 -2.90074 D6 -0.82174 0.00001 -0.00033 0.00023 -0.00010 -0.82185 D7 1.30034 -0.00000 -0.00029 0.00013 -0.00016 1.30018 D8 3.02864 0.00001 -0.00002 0.00018 0.00016 3.02880 D9 0.01389 0.00001 0.00004 0.00017 0.00021 0.01410 D10 -1.02007 0.00001 0.00020 0.00008 0.00028 -1.01979 D11 1.05737 -0.00000 0.00016 0.00003 0.00019 1.05756 D12 3.12667 0.00001 0.00017 0.00005 0.00023 3.12689 D13 1.96606 0.00000 0.00014 0.00009 0.00022 1.96628 D14 -2.23968 -0.00000 0.00010 0.00004 0.00014 -2.23955 D15 -0.17039 0.00000 0.00011 0.00006 0.00017 -0.17022 D16 -0.01968 -0.00001 -0.00005 -0.00020 -0.00024 -0.01992 D17 3.12908 -0.00000 -0.00004 -0.00004 -0.00007 3.12901 D18 -3.01871 -0.00001 0.00001 -0.00020 -0.00019 -3.01890 D19 0.13005 0.00000 0.00002 -0.00004 -0.00002 0.13003 D20 -0.00441 0.00000 0.00006 -0.00004 0.00003 -0.00439 D21 3.14049 -0.00000 -0.00001 -0.00004 -0.00005 3.14044 D22 -0.00056 0.00000 -0.00006 0.00009 0.00003 -0.00053 D23 -3.13479 0.00000 -0.00006 0.00007 0.00001 -3.13478 D24 -0.00400 -0.00000 -0.00002 -0.00009 -0.00011 -0.00410 D25 3.13236 -0.00000 -0.00001 -0.00007 -0.00008 3.13228 D26 0.01590 0.00001 0.00003 0.00013 0.00017 0.01607 D27 -3.13326 0.00000 0.00002 -0.00004 -0.00002 -3.13328 D28 -0.00730 -0.00000 -0.00001 -0.00002 -0.00003 -0.00733 D29 3.13964 -0.00000 -0.00002 -0.00005 -0.00007 3.13958 D30 -0.92909 -0.00000 -0.00025 0.00002 -0.00023 -0.92932 D31 1.22436 -0.00000 -0.00029 0.00004 -0.00025 1.22411 D32 -3.00936 -0.00000 -0.00029 0.00007 -0.00022 -3.00958 D33 -2.99521 0.00000 -0.00013 -0.00007 -0.00019 -2.99540 D34 -0.84176 0.00000 -0.00017 -0.00005 -0.00021 -0.84197 D35 1.20770 0.00001 -0.00016 -0.00002 -0.00018 1.20752 D36 1.16489 -0.00001 -0.00027 -0.00001 -0.00028 1.16462 D37 -2.96484 -0.00001 -0.00031 0.00001 -0.00030 -2.96514 D38 -0.91538 -0.00000 -0.00030 0.00004 -0.00027 -0.91564 D39 1.29049 -0.00001 0.00013 -0.00010 0.00004 1.29053 D40 -0.78998 -0.00000 0.00015 -0.00004 0.00011 -0.78988 D41 -2.90126 -0.00001 0.00014 -0.00006 0.00008 -2.90119 D42 -2.94493 -0.00001 0.00004 0.00002 0.00005 -2.94487 D43 1.25778 0.00000 0.00006 0.00007 0.00013 1.25791 D44 -0.85350 -0.00000 0.00004 0.00006 0.00010 -0.85340 D45 -0.83219 0.00000 0.00015 -0.00001 0.00014 -0.83205 D46 -2.91266 0.00001 0.00017 0.00004 0.00021 -2.91245 D47 1.25924 0.00001 0.00016 0.00003 0.00019 1.25942 D48 -3.04293 0.00001 0.00015 0.00001 0.00016 -3.04276 D49 0.09985 0.00001 0.00016 0.00004 0.00020 0.10005 D50 1.18190 0.00001 0.00019 -0.00002 0.00017 1.18207 D51 -1.95851 0.00001 0.00020 0.00001 0.00021 -1.95830 D52 -0.93682 -0.00001 0.00008 -0.00003 0.00005 -0.93677 D53 2.20596 -0.00001 0.00009 -0.00000 0.00009 2.20605 D54 1.10609 0.00000 -0.00007 0.00002 -0.00005 1.10604 D55 -0.99507 0.00000 -0.00007 0.00001 -0.00006 -0.99513 D56 -3.08735 0.00000 -0.00008 0.00002 -0.00006 -3.08740 D57 -1.06314 -0.00000 -0.00002 -0.00003 -0.00005 -1.06319 D58 3.11888 -0.00000 -0.00002 -0.00004 -0.00006 3.11882 D59 1.02661 -0.00000 -0.00003 -0.00003 -0.00006 1.02655 D60 -3.12892 0.00000 -0.00004 -0.00002 -0.00006 -3.12898 D61 1.05311 0.00000 -0.00004 -0.00003 -0.00007 1.05304 D62 -1.03917 0.00000 -0.00005 -0.00001 -0.00006 -1.03923 D63 1.86196 0.00000 -0.00011 0.00004 -0.00007 1.86189 D64 -1.28316 0.00001 -0.00003 0.00004 0.00001 -1.28315 D65 -2.25647 -0.00000 -0.00014 0.00006 -0.00008 -2.25655 D66 0.88160 0.00000 -0.00007 0.00006 -0.00001 0.88159 D67 -0.17289 -0.00000 -0.00011 0.00003 -0.00009 -0.17298 D68 2.96517 -0.00000 -0.00004 0.00003 -0.00001 2.96516 D69 0.00759 -0.00000 0.00004 -0.00005 -0.00000 0.00759 D70 3.14039 -0.00000 0.00000 0.00004 0.00004 3.14043 D71 -3.13513 -0.00000 0.00003 -0.00008 -0.00004 -3.13517 D72 -0.00233 0.00000 -0.00001 0.00001 -0.00000 -0.00233 D73 3.14052 0.00000 -0.00002 -0.00001 -0.00003 3.14049 D74 0.00768 0.00000 -0.00002 0.00001 -0.00001 0.00767 D75 0.00004 -0.00000 -0.00001 0.00002 0.00001 0.00005 D76 -3.13280 0.00000 -0.00001 0.00004 0.00003 -3.13277 D77 3.13592 0.00000 -0.00002 0.00006 0.00004 3.13596 D78 -0.00406 0.00000 -0.00002 0.00006 0.00004 -0.00403 D79 0.00300 -0.00000 0.00002 -0.00002 -0.00000 0.00299 D80 -3.13698 0.00000 0.00002 -0.00003 -0.00000 -3.13699 D81 0.00139 -0.00000 0.00002 -0.00004 -0.00002 0.00138 D82 -3.13967 0.00000 -0.00001 0.00001 0.00000 -3.13966 D83 3.13409 -0.00000 0.00002 -0.00005 -0.00003 3.13406 D84 -0.00697 -0.00000 -0.00000 -0.00001 -0.00001 -0.00698 D85 0.00522 -0.00000 0.00003 -0.00010 -0.00006 0.00515 D86 -3.12641 -0.00000 0.00000 -0.00004 -0.00004 -3.12645 D87 3.13883 -0.00000 0.00003 -0.00008 -0.00005 3.13878 D88 0.00720 -0.00000 0.00000 -0.00002 -0.00002 0.00718 D89 -2.95474 -0.00000 -0.00011 -0.00022 -0.00033 -2.95508 D90 0.18691 -0.00000 -0.00008 -0.00027 -0.00035 0.18656 D91 0.19514 -0.00000 -0.00011 -0.00024 -0.00035 0.19479 D92 -2.94640 -0.00000 -0.00008 -0.00028 -0.00036 -2.94676 D93 3.14102 0.00000 0.00002 -0.00001 0.00001 3.14103 D94 -0.00141 -0.00000 -0.00001 0.00001 -0.00000 -0.00141 D95 -0.00220 0.00000 0.00001 -0.00000 0.00001 -0.00219 D96 3.13856 -0.00000 -0.00001 0.00001 0.00000 3.13856 D97 3.14006 -0.00000 -0.00004 0.00003 -0.00000 3.14006 D98 -0.00069 0.00000 -0.00001 0.00002 0.00001 -0.00068 D99 -0.00205 -0.00000 -0.00001 -0.00001 -0.00002 -0.00207 D100 3.14039 0.00000 0.00002 -0.00003 -0.00001 3.14038 D101 -3.13340 -0.00000 0.00001 -0.00003 -0.00002 -3.13342 D102 0.02128 -0.00000 0.00001 -0.00005 -0.00004 0.02124 D103 0.00813 -0.00000 -0.00001 0.00001 -0.00000 0.00812 D104 -3.12037 -0.00000 -0.00002 -0.00001 -0.00003 -3.12040 D105 3.13514 0.00000 -0.00002 0.00003 0.00001 3.13516 D106 -0.00357 0.00000 -0.00002 0.00004 0.00002 -0.00355 D107 -0.00639 0.00000 0.00001 -0.00001 -0.00000 -0.00639 D108 3.13809 0.00000 0.00001 -0.00000 0.00000 3.13809 D109 -0.00448 -0.00000 0.00001 -0.00001 -0.00000 -0.00449 D110 -3.13945 0.00000 -0.00000 0.00000 0.00000 -3.13945 D111 3.12419 0.00000 0.00001 0.00001 0.00002 3.12421 D112 -0.01078 0.00000 0.00000 0.00002 0.00002 -0.01076 D113 0.00105 0.00000 -0.00001 0.00002 0.00001 0.00106 D114 -3.13879 -0.00000 0.00000 -0.00001 -0.00001 -3.13880 D115 3.13972 0.00000 -0.00000 0.00001 0.00000 3.13973 D116 -0.00012 -0.00000 0.00001 -0.00002 -0.00001 -0.00013 D117 -0.00097 0.00000 -0.00001 0.00001 0.00001 -0.00096 D118 -3.13938 0.00000 -0.00001 0.00003 0.00001 -3.13937 D119 3.13404 0.00000 0.00001 0.00000 0.00001 3.13404 D120 -0.00438 0.00000 -0.00000 0.00001 0.00001 -0.00437 D121 0.00267 -0.00000 0.00000 -0.00002 -0.00001 0.00266 D122 3.14109 -0.00000 0.00001 -0.00003 -0.00002 3.14107 D123 -3.14066 0.00000 -0.00000 0.00001 0.00000 -3.14065 D124 -0.00224 -0.00000 0.00001 -0.00001 -0.00000 -0.00224 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001844 0.000006 NO RMS Displacement 0.000420 0.000004 NO Predicted change in Energy=-2.493374D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758274 -1.549632 2.613437 2 9 0 -3.555603 -0.924531 1.740332 3 9 0 -6.938435 -0.987248 -1.491784 4 8 0 -0.783316 0.307111 -1.221383 5 7 0 -2.204421 2.004865 0.784392 6 7 0 1.569374 -1.036751 0.238765 7 7 0 -1.995247 2.742642 -0.325521 8 7 0 -3.830830 3.465979 0.763923 9 7 0 8.697186 0.779746 -1.731467 10 6 0 -1.506678 -0.179257 -0.116315 11 6 0 -0.867475 -1.537478 0.291642 12 6 0 -1.388210 0.834458 1.047230 13 6 0 -2.976169 -0.397485 -0.489749 14 6 0 -0.783629 -2.491214 -0.902757 15 6 0 0.498926 -1.348987 0.900030 16 6 0 -3.934616 -0.764544 0.453081 17 6 0 -3.420022 -0.237514 -1.803060 18 6 0 2.669377 -0.932376 1.066589 19 6 0 -5.269960 -0.968832 0.152629 20 6 0 -4.751719 -0.433463 -2.158324 21 6 0 -3.307567 2.438513 1.412415 22 6 0 2.416659 -1.173015 2.389727 23 6 0 -5.651547 -0.795858 -1.169255 24 6 0 3.974178 -0.574134 0.479285 25 6 0 -2.994349 3.607767 -0.293271 26 6 0 5.158626 -0.668655 1.222269 27 6 0 4.034329 -0.129936 -0.847936 28 6 0 6.375931 -0.319300 0.659717 29 6 0 5.247169 0.220425 -1.421890 30 6 0 6.421314 0.127405 -0.666584 31 6 0 7.681997 0.488643 -1.256343 32 1 0 -1.519265 -1.968817 1.058534 33 1 0 -0.343975 1.144898 1.132317 34 1 0 -1.719435 0.407860 1.993869 35 1 0 -0.125540 -2.073660 -1.665475 36 1 0 -1.773787 -2.651336 -1.335375 37 1 0 -0.383560 -3.455298 -0.581852 38 1 0 -1.026947 1.241766 -1.341692 39 1 0 -2.694786 0.039530 -2.559069 40 1 0 -5.980271 -1.249502 0.920019 41 1 0 -5.093139 -0.310297 -3.178910 42 1 0 -3.675685 1.985581 2.322524 43 1 0 3.096056 -1.142362 3.228609 44 1 0 -3.115909 4.364342 -1.055057 45 1 0 5.136042 -1.028946 2.244923 46 1 0 3.117299 -0.061001 -1.420964 47 1 0 7.290327 -0.395658 1.237057 48 1 0 5.290630 0.566375 -2.448502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445515 0.000000 3 F 8.741193 4.679109 0.000000 4 O 4.530987 4.239608 6.295552 0.000000 5 N 4.975683 3.364652 6.045214 2.987480 0.000000 6 N 2.561249 5.341600 8.682170 3.077848 4.877567 7 N 5.885828 4.488944 6.301377 2.864115 1.349064 8 N 7.045348 4.506185 5.880191 4.817387 2.186430 9 N 9.345080 12.848689 15.736975 9.505972 11.255021 10 C 3.802563 2.863681 5.661162 1.407473 2.463434 11 C 2.834421 3.114553 6.351372 2.387224 3.818171 12 C 3.569915 2.876113 6.369474 2.406365 1.450909 13 C 4.990318 2.363638 4.129340 2.416681 2.826715 14 C 3.953184 4.138147 6.363215 2.816407 5.007979 15 C 1.744501 4.162389 7.820868 2.981140 4.309267 16 C 5.225583 1.351393 3.585391 3.725984 3.282220 17 C 6.219748 3.611925 3.610848 2.754484 3.633299 18 C 2.534967 6.261339 9.942753 4.323451 5.697449 19 C 6.537011 2.337046 2.342700 4.862707 4.317353 20 C 7.373979 4.107476 2.352165 4.144216 4.592793 21 C 5.820552 3.388085 5.775242 4.225116 1.341415 22 C 1.715263 6.012601 10.130075 5.046853 5.833558 23 C 7.480825 3.588207 1.340425 4.991886 4.852161 24 C 3.980984 7.642684 11.096887 5.128607 6.702194 25 C 7.009272 4.999227 6.173039 4.079753 2.086776 26 C 4.698358 8.733365 12.401875 6.498479 7.845630 27 C 4.972844 8.058386 11.025021 4.851822 6.792928 28 C 6.073615 10.008467 13.503609 7.428711 8.890428 29 C 6.290242 9.423342 12.245502 6.034440 7.973588 30 C 6.755813 10.316913 13.431542 7.228194 8.946144 31 C 8.189487 11.715835 14.696623 8.467332 10.208075 32 H 2.789377 2.387898 6.069186 3.304466 4.041627 33 H 3.266368 3.868691 7.410726 2.536693 2.078907 34 H 3.217870 2.282775 6.429158 3.350271 2.061183 35 H 4.400548 4.968436 6.901160 2.509574 5.192106 36 H 4.818527 3.951797 5.428374 3.121928 5.134108 37 H 3.891687 4.675381 7.062977 3.837256 5.915703 38 H 5.159648 4.537160 6.319551 0.973350 2.547350 39 H 6.419025 4.489462 4.494655 2.348344 3.909185 40 H 6.954548 2.580219 2.608381 5.832408 4.986617 41 H 8.326240 5.190399 2.590323 4.773644 5.423323 42 H 5.678236 2.970205 5.833712 4.872611 2.128578 43 H 2.451434 6.819603 11.090410 6.078892 6.631311 44 H 7.965063 5.998308 6.591050 4.682923 3.127540 45 H 4.423998 8.706906 12.639530 6.988499 8.075862 46 H 4.904836 7.434185 10.098551 3.923027 6.119812 47 H 6.774496 10.870474 14.500146 8.468856 9.803961 48 H 7.116387 9.900757 12.364429 6.202086 8.288344 6 7 8 9 10 6 N 0.000000 7 N 5.225777 0.000000 8 N 7.050713 2.253768 0.000000 9 N 7.614932 10.961650 13.053506 0.000000 10 C 3.213016 2.969841 4.411830 10.375320 0.000000 11 C 2.488324 4.469025 5.834304 10.047151 1.555563 12 C 3.591983 2.427777 3.601604 10.461328 1.547737 13 C 4.647726 3.293870 4.150722 11.798092 1.531822 14 C 2.992517 5.403190 6.895752 10.063389 2.546848 15 C 1.296388 4.946139 6.476820 8.869484 2.534497 16 C 5.514882 4.082612 4.243196 12.911991 2.561572 17 C 5.449945 3.618624 4.524823 12.160045 2.551350 18 C 1.380649 6.099380 7.854286 6.862578 4.405211 19 C 6.840214 4.972667 4.702374 14.201709 3.854614 20 C 6.787209 4.587477 4.959154 13.510260 3.842487 21 C 6.102415 2.198886 1.322887 12.519969 3.526037 22 C 2.315835 6.493832 7.949504 7.761607 4.760292 23 C 7.360859 5.157654 5.021497 14.445925 4.320742 24 C 2.460680 6.876245 8.793274 5.387693 5.527246 25 C 6.533159 1.322001 1.355530 12.114376 4.072594 26 C 3.739720 8.075302 9.905332 4.831545 6.815982 27 C 2.842400 6.699284 8.797126 4.832224 5.589317 28 C 4.878004 8.967876 10.886558 3.509116 7.921954 29 C 4.226635 7.747012 9.885417 3.508746 6.890481 30 C 5.071118 8.820107 10.876529 2.595981 7.952981 31 C 6.475055 9.979779 12.061973 1.158056 9.283184 32 H 3.328732 4.933560 5.913302 10.941416 2.140784 33 H 3.036269 2.721172 4.204912 9.490901 2.159710 34 H 3.997944 3.302552 3.914441 11.068985 2.200648 35 H 2.752098 5.337419 7.093571 9.272906 2.810018 36 H 4.032559 5.492162 6.786753 11.025901 2.769229 37 H 3.215080 6.409189 7.848494 10.085493 3.494362 38 H 3.798732 2.054953 4.152408 9.742903 1.936749 39 H 5.212419 3.575598 4.906467 11.445955 2.725163 40 H 7.583304 5.776591 5.184614 15.052441 4.715129 41 H 7.523119 5.201846 5.603536 13.908859 4.717982 42 H 6.402123 3.226322 2.155200 13.075811 3.916510 43 H 3.358731 7.324374 8.677167 7.724605 5.770724 44 H 7.266199 2.101908 2.151012 12.363498 4.910717 45 H 4.092169 8.466837 10.139157 5.636027 7.100926 46 H 2.470397 5.932835 8.092577 5.651408 4.805961 47 H 5.842678 9.925344 11.782030 3.488977 8.903131 48 H 4.862013 7.894757 10.095960 3.487734 7.224850 11 12 13 14 15 11 C 0.000000 12 C 2.543258 0.000000 13 C 2.521259 2.530139 0.000000 14 C 1.530762 3.902315 3.059658 0.000000 15 C 1.507553 2.889703 3.861752 2.489914 0.000000 16 C 3.167150 3.064964 1.393657 3.840365 4.494177 17 C 3.548688 3.660811 1.395486 3.583334 4.888786 18 C 3.670969 4.425617 5.880517 4.269842 2.216340 19 C 4.441234 4.372659 2.449605 4.853726 5.829509 20 C 4.723191 4.816263 2.436804 4.642900 6.144997 21 C 4.797780 2.527901 3.430881 6.002707 5.394171 22 C 3.914119 4.506582 6.162420 4.777022 2.434720 23 C 5.056833 5.074128 2.788920 5.161577 6.512772 24 C 4.940125 5.573320 7.019797 5.312435 3.585359 25 C 5.598148 3.473883 4.010110 6.515852 6.180319 26 C 6.159125 6.719454 8.317418 6.568703 4.720116 27 C 5.225658 5.824573 7.024739 5.365758 4.128020 28 C 7.354343 7.858957 9.422800 7.643156 5.971364 29 C 6.589028 7.106465 8.299035 6.632723 5.513636 30 C 7.537671 8.026565 9.413791 7.669691 6.301483 31 C 8.921597 9.364545 10.722378 8.981726 7.721615 32 H 1.094992 2.806360 2.643641 2.158871 2.117170 33 H 2.859358 1.092721 3.455212 4.190004 2.642706 34 H 2.721719 1.089873 2.897641 4.203666 3.033829 35 H 2.160617 4.172560 3.509698 1.090491 2.738051 36 H 2.170084 4.239839 2.690845 1.092342 3.443599 37 H 2.162221 4.697366 4.010028 1.092013 2.722372 38 H 3.227602 2.450175 2.685594 3.766565 3.750414 39 H 3.735314 3.917198 2.133598 3.577786 4.908476 40 H 5.159309 5.044412 3.426078 5.645303 6.479991 41 H 5.604190 5.735609 3.423558 5.339395 6.999130 42 H 4.941910 2.860769 3.751961 6.229617 5.529033 43 H 4.948885 5.364222 7.159116 5.825765 3.494289 44 H 6.457595 4.456975 4.797301 7.243022 7.037863 45 H 6.333729 6.890037 8.584005 6.862115 4.838802 46 H 4.581640 5.214733 6.173389 4.625118 3.728512 47 H 8.291399 8.767339 10.410706 8.611558 6.866262 48 H 7.060938 7.543137 8.550188 6.973866 6.151561 16 17 18 19 20 16 C 0.000000 17 C 2.373339 0.000000 18 C 6.634551 6.767459 0.000000 19 C 1.383890 2.789591 7.991854 0.000000 20 C 2.756212 1.392129 8.106888 2.428106 0.000000 21 C 3.401924 4.184859 6.870688 4.128928 4.804581 22 C 6.652528 7.247170 1.368381 8.008146 8.521581 23 C 2.362373 2.386034 8.617157 1.386689 1.385380 24 C 7.911128 7.745748 1.475049 9.258325 9.116910 25 C 4.534120 4.152933 7.385113 5.130545 4.785218 26 C 9.126220 9.106685 2.508017 10.487595 10.473713 27 C 8.099349 7.516062 2.484434 9.395461 8.888413 28 C 10.322224 10.101121 3.778882 11.675008 11.479502 29 C 9.422890 8.687647 3.763840 10.700629 10.047271 30 C 10.454401 9.913458 4.266622 11.771098 11.286121 31 C 11.808400 11.139167 5.704531 13.109639 12.500446 32 H 2.766002 3.846949 4.314973 3.986019 4.811886 33 H 4.123109 4.470969 3.660557 5.449126 5.722564 34 H 2.942037 4.210128 4.681640 4.229855 5.209921 35 H 4.550947 3.774119 4.071641 5.566975 4.933019 36 H 3.380494 2.958945 5.335350 4.155503 3.803194 37 H 4.573974 4.589726 4.289863 5.531626 5.540538 38 H 3.962452 2.850954 4.918284 5.012275 4.164998 39 H 3.355109 1.083637 6.547079 3.873193 2.148323 40 H 2.153583 3.872229 8.656700 1.082684 3.413423 41 H 3.839254 2.167390 8.869492 3.400601 1.083205 42 H 3.335424 4.693396 7.095890 3.997338 5.204577 43 H 7.568133 8.282253 2.213703 8.915267 9.545111 44 H 5.408348 4.672159 8.125646 5.877175 5.187678 45 H 9.249726 9.498356 2.735367 10.614433 10.840248 46 H 7.330519 6.550857 2.673547 8.581752 7.912261 47 H 11.258332 11.134581 4.655138 12.620037 12.511631 48 H 9.761951 8.771448 4.633906 10.984026 10.096171 21 22 23 24 25 21 C 0.000000 22 C 6.838497 0.000000 23 C 4.756092 8.826355 0.000000 24 C 7.935401 2.536594 9.768388 0.000000 25 C 2.091560 7.702815 5.217275 8.163669 0.000000 26 C 9.020371 3.022536 11.072281 1.401384 9.330362 27 C 8.099973 3.766608 9.714056 1.400874 7.980000 28 C 10.096644 4.404270 12.175075 2.421965 10.204517 29 C 9.280987 4.947917 10.948911 2.422045 8.981675 30 C 10.213451 5.202825 12.118542 2.791711 10.045247 31 C 11.475835 6.616549 13.395556 4.229637 11.164265 32 H 4.769467 4.230469 4.838867 5.697243 5.924655 33 H 3.245732 3.817709 6.101973 4.693396 3.888767 34 H 2.642689 4.445576 5.188043 5.972897 4.134709 35 H 6.321267 4.870174 5.693485 4.863770 6.510885 36 H 5.984095 5.798418 4.302025 6.375489 6.461588 37 H 6.874877 4.677641 5.930375 5.330760 7.535674 38 H 3.770747 5.622551 5.056537 5.623584 3.250817 39 H 4.680096 7.217182 3.372223 7.354132 4.237440 40 H 4.581185 8.524923 2.163081 9.987062 5.829311 41 H 5.641320 9.388879 2.141566 9.781014 5.299345 42 H 1.081184 6.862791 4.881900 8.274665 3.152473 43 H 7.558281 1.079927 9.797031 2.941558 8.488839 44 H 3.135915 8.552085 5.750666 8.775653 1.080509 45 H 9.165745 2.727044 11.317376 2.162003 9.697669 46 H 7.453490 4.030985 8.803183 2.146741 7.216910 47 H 10.971720 5.068094 13.169761 3.406306 11.141987 48 H 9.609401 5.890131 11.100603 3.406721 9.084931 26 27 28 29 30 26 C 0.000000 27 C 2.416612 0.000000 28 C 1.385764 2.791411 0.000000 29 C 2.791036 1.386779 2.428682 0.000000 30 C 2.407459 2.407657 1.400243 1.399199 0.000000 31 C 3.721593 3.722220 2.455580 2.455145 1.437926 32 H 6.805253 6.152928 8.075523 7.531926 8.391840 33 H 5.794453 4.971534 6.893791 6.216069 7.073929 34 H 7.004426 6.439790 8.236727 7.761193 8.569041 35 H 6.183487 4.663790 7.124143 5.847064 6.978809 36 H 7.650550 6.350533 8.708426 7.586061 8.679192 37 H 6.460346 5.535935 7.554250 6.776556 7.690856 38 H 6.963112 5.267056 7.825929 6.357209 7.561360 39 H 8.745063 6.945336 9.631575 8.024995 9.310881 40 H 11.158126 10.230900 12.393900 11.562899 12.578255 41 H 11.162324 9.422135 12.094407 10.501940 11.793472 42 H 9.289811 8.600672 10.445687 9.836348 10.692847 43 H 2.916161 4.303903 4.246671 5.302039 5.276569 44 H 9.949131 8.447919 10.722498 9.340647 10.443235 45 H 1.084500 3.404081 2.133963 3.875409 3.386140 46 H 3.394546 1.083539 3.874872 2.148383 3.394275 47 H 2.149161 3.875478 1.084100 3.409407 2.156995 48 H 3.875213 2.150570 3.409299 1.084205 2.155544 31 32 33 34 35 31 C 0.000000 32 H 9.801071 0.000000 33 H 8.399559 3.328959 0.000000 34 H 9.947730 2.561935 1.782523 0.000000 35 H 8.227419 3.061648 4.270183 4.699919 0.000000 36 H 9.963813 2.502282 4.748185 4.521670 1.777468 37 H 9.003490 2.488035 4.909353 4.831449 1.774750 38 H 8.741864 4.038726 2.568376 3.507265 3.451003 39 H 10.467876 4.301437 4.513810 4.670784 3.444577 40 H 13.943288 4.520749 6.127483 4.696246 6.453053 41 H 12.943673 5.786121 6.577144 6.217336 5.484248 42 H 12.001919 4.678150 3.636432 2.534587 6.707094 43 H 6.618598 5.166569 4.632473 5.207372 5.932794 44 H 11.474159 6.864797 4.778393 5.186505 7.124801 45 H 4.587356 6.825246 5.999506 7.008923 6.638289 46 H 4.600617 5.593336 4.466974 5.939269 3.824472 47 H 2.674405 8.950732 7.788893 9.077126 8.138517 48 H 2.673185 8.068530 6.701174 8.300651 6.076003 36 37 38 39 40 36 H 0.000000 37 H 1.773945 0.000000 38 H 3.964096 4.801429 0.000000 39 H 3.096195 4.633031 2.389365 0.000000 40 H 4.974580 6.200349 5.988086 4.955811 0.000000 41 H 4.460626 6.230238 4.724213 2.501735 4.297712 42 H 6.204712 6.991184 4.582090 5.345954 4.212351 43 H 6.842684 5.654822 6.600823 8.272118 9.365937 44 H 7.148399 8.296772 3.767811 4.598194 6.604600 45 H 7.949617 6.659118 7.483473 9.248883 11.197161 46 H 5.535330 4.947866 4.344912 5.923320 9.468818 47 H 9.688325 8.459218 8.860483 10.691232 13.301817 48 H 7.842111 7.201019 6.449261 8.003541 11.902838 41 42 43 44 45 41 H 0.000000 42 H 6.127480 0.000000 43 H 10.431277 7.514086 0.000000 44 H 5.502039 4.168921 9.341418 0.000000 45 H 11.600455 9.313427 2.267608 10.395773 0.000000 46 H 8.400227 8.021648 4.773712 7.653132 4.295459 47 H 13.147558 11.273951 4.702739 11.670524 2.461258 48 H 10.446277 10.255323 6.321829 9.329317 4.959554 46 47 48 46 H 0.000000 47 H 4.958955 0.000000 48 H 2.484513 4.302050 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894256 0.0617358 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 3107.6491518319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000003 0.000000 -0.000042 Rot= 1.000000 -0.000010 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3685 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2355 2248. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255284 A.U. after 6 cycles NFock= 6 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 0.000003638 -0.000004405 0.000003885 2 9 -0.000002092 -0.000002401 0.000002456 3 9 -0.000001786 0.000002296 -0.000000676 4 8 -0.000004793 -0.000002354 0.000003571 5 7 -0.000014869 -0.000006057 0.000000499 6 7 -0.000010216 0.000001342 0.000004365 7 7 -0.000003344 0.000012763 0.000009870 8 7 0.000002427 -0.000010614 0.000004860 9 7 -0.000001778 -0.000004546 -0.000000736 10 6 0.000001335 0.000000552 -0.000004236 11 6 0.000002819 0.000001187 0.000000294 12 6 0.000004058 -0.000004922 -0.000003918 13 6 -0.000000401 -0.000003041 0.000008731 14 6 0.000000988 0.000004775 -0.000000392 15 6 0.000000781 0.000002561 -0.000017540 16 6 0.000008897 -0.000000127 -0.000007455 17 6 -0.000002779 0.000003447 0.000000841 18 6 0.000013567 0.000000382 0.000004533 19 6 -0.000009284 -0.000000354 -0.000006422 20 6 0.000004017 0.000002701 -0.000000278 21 6 0.000006754 0.000007867 0.000015267 22 6 -0.000004485 -0.000002544 -0.000007725 23 6 0.000000255 -0.000001958 0.000009533 24 6 -0.000002018 -0.000003800 -0.000003920 25 6 0.000007708 -0.000001117 -0.000006784 26 6 -0.000006265 0.000002179 -0.000005503 27 6 0.000000914 -0.000002526 0.000007247 28 6 0.000001890 0.000001166 -0.000009416 29 6 0.000002053 0.000002371 -0.000001503 30 6 -0.000001444 -0.000006488 0.000003096 31 6 0.000003971 0.000016859 -0.000002662 32 1 0.000000712 -0.000002879 -0.000001646 33 1 0.000001101 0.000000510 0.000003163 34 1 -0.000000286 -0.000003468 0.000000495 35 1 -0.000000946 0.000001363 -0.000002544 36 1 -0.000001461 0.000000609 -0.000003894 37 1 0.000001000 -0.000000878 -0.000004439 38 1 0.000002980 0.000001824 0.000002894 39 1 -0.000001130 0.000002464 -0.000000010 40 1 0.000001544 -0.000001286 -0.000000542 41 1 -0.000000943 0.000003333 0.000002179 42 1 0.000000024 -0.000006021 0.000003911 43 1 -0.000000394 -0.000004909 -0.000001613 44 1 -0.000001676 0.000001660 0.000006174 45 1 0.000001070 -0.000001427 -0.000000997 46 1 -0.000002402 0.000002121 -0.000000917 47 1 -0.000000342 -0.000000877 -0.000003194 48 1 0.000000632 0.000002666 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017540 RMS 0.000004936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011628 RMS 0.000002603 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= -1.98D-08 DEPred=-2.49D-08 R= 7.95D-01 Trust test= 7.95D-01 RLast= 1.44D-03 DXMaxT set to 1.64D-01 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00238 0.00399 0.00485 0.00729 0.00764 Eigenvalues --- 0.00960 0.01034 0.01321 0.01468 0.01533 Eigenvalues --- 0.01688 0.01719 0.01788 0.01864 0.02051 Eigenvalues --- 0.02090 0.02107 0.02150 0.02153 0.02175 Eigenvalues --- 0.02183 0.02185 0.02194 0.02202 0.02208 Eigenvalues --- 0.02214 0.02236 0.02243 0.02273 0.02280 Eigenvalues --- 0.02289 0.02401 0.02466 0.02499 0.02574 Eigenvalues --- 0.02788 0.03453 0.03986 0.04894 0.05029 Eigenvalues --- 0.05463 0.05644 0.05715 0.05828 0.06597 Eigenvalues --- 0.07139 0.07806 0.08474 0.09250 0.12556 Eigenvalues --- 0.14802 0.15733 0.15906 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16007 0.16028 0.16062 0.16167 0.16935 Eigenvalues --- 0.17400 0.19263 0.20406 0.21946 0.22067 Eigenvalues --- 0.22637 0.22772 0.23485 0.23883 0.24091 Eigenvalues --- 0.24189 0.24486 0.24689 0.24970 0.24990 Eigenvalues --- 0.25039 0.25213 0.25670 0.26003 0.27070 Eigenvalues --- 0.27958 0.28666 0.29289 0.29651 0.30419 Eigenvalues --- 0.31516 0.32587 0.32894 0.33926 0.34372 Eigenvalues --- 0.34481 0.34569 0.34607 0.34870 0.35246 Eigenvalues --- 0.35382 0.35468 0.35480 0.35526 0.35584 Eigenvalues --- 0.35640 0.35722 0.35886 0.36060 0.36130 Eigenvalues --- 0.36641 0.39581 0.39871 0.41889 0.42527 Eigenvalues --- 0.43023 0.43611 0.44863 0.45729 0.46479 Eigenvalues --- 0.46677 0.47032 0.47244 0.47548 0.47644 Eigenvalues --- 0.48201 0.48315 0.49258 0.50105 0.52472 Eigenvalues --- 0.52863 0.53350 0.54859 0.56715 0.60901 Eigenvalues --- 0.62285 0.65755 1.29415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.84440742D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24149 -0.07075 -0.13205 -0.03870 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032532 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29663 0.00000 0.00001 0.00003 0.00004 3.29667 R2 3.24138 -0.00000 -0.00001 -0.00000 -0.00001 3.24136 R3 2.55376 0.00000 -0.00000 0.00001 0.00001 2.55377 R4 2.53304 0.00000 -0.00000 -0.00001 -0.00001 2.53303 R5 2.65974 -0.00000 0.00000 -0.00002 -0.00002 2.65972 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 -0.00001 0.00001 0.00000 2.54936 R8 2.74182 0.00000 0.00000 -0.00000 0.00000 2.74182 R9 2.53491 -0.00000 0.00001 -0.00000 0.00000 2.53491 R10 2.44982 -0.00001 0.00001 -0.00002 -0.00001 2.44981 R11 2.60905 0.00001 0.00001 0.00001 0.00002 2.60907 R12 2.49822 -0.00001 0.00000 -0.00002 -0.00001 2.49821 R13 2.49989 -0.00000 0.00001 -0.00001 0.00000 2.49989 R14 2.56158 0.00000 0.00001 0.00001 0.00002 2.56160 R15 2.18841 -0.00000 0.00001 -0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00001 0.00001 0.00002 2.93961 R17 2.92480 0.00000 0.00001 -0.00001 -0.00000 2.92480 R18 2.89472 0.00000 -0.00001 -0.00000 -0.00001 2.89471 R19 2.89272 -0.00000 -0.00001 -0.00001 -0.00001 2.89271 R20 2.84886 -0.00000 0.00001 -0.00001 -0.00001 2.84886 R21 2.06923 0.00000 -0.00001 0.00000 -0.00000 2.06923 R22 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63363 -0.00000 -0.00000 -0.00000 -0.00001 2.63362 R25 2.63709 0.00000 0.00001 0.00000 0.00001 2.63709 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00001 0.00001 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61517 0.00001 -0.00001 0.00001 0.00001 2.61518 R30 2.63074 -0.00000 -0.00000 -0.00001 -0.00001 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58587 -0.00000 0.00000 -0.00001 -0.00001 2.58586 R33 2.78744 -0.00000 0.00000 -0.00001 -0.00001 2.78743 R34 2.62046 -0.00001 0.00001 -0.00001 -0.00001 2.62045 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61799 0.00000 0.00000 0.00000 0.00001 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00001 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00001 -0.00001 -0.00000 2.64823 R41 2.64727 -0.00001 0.00001 -0.00002 -0.00001 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61872 0.00000 0.00000 0.00001 0.00001 2.61873 R44 2.04941 0.00000 -0.00001 0.00000 -0.00001 2.04940 R45 2.62063 0.00000 -0.00000 0.00001 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00001 0.00000 2.04759 R47 2.64608 -0.00001 0.00001 -0.00002 -0.00001 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64410 -0.00000 0.00000 -0.00001 -0.00000 2.64410 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00001 2.04885 R51 2.71729 0.00000 -0.00001 0.00001 0.00000 2.71729 A1 1.56118 -0.00000 -0.00000 -0.00000 -0.00001 1.56117 A2 1.87573 0.00000 -0.00003 0.00003 -0.00000 1.87573 A3 2.09783 -0.00000 0.00001 -0.00001 -0.00000 2.09783 A4 1.91336 0.00000 -0.00000 0.00001 0.00000 1.91336 A5 2.26347 0.00000 0.00000 0.00001 0.00002 2.26348 A6 1.95006 0.00000 -0.00001 0.00002 0.00001 1.95007 A7 1.79326 0.00000 -0.00000 0.00002 0.00002 1.79328 A8 1.79207 0.00001 -0.00003 0.00005 0.00002 1.79210 A9 1.87176 -0.00000 -0.00000 -0.00001 -0.00002 1.87175 A10 1.90136 0.00000 -0.00001 -0.00003 -0.00003 1.90133 A11 1.92928 -0.00000 0.00001 -0.00002 -0.00001 1.92927 A12 1.92119 -0.00000 0.00000 0.00001 0.00001 1.92120 A13 1.91106 0.00000 -0.00002 0.00003 0.00001 1.91107 A14 1.92837 0.00000 0.00002 0.00002 0.00004 1.92841 A15 1.94108 0.00000 0.00001 -0.00001 0.00000 1.94109 A16 1.94884 -0.00000 -0.00000 -0.00002 -0.00002 1.94883 A17 1.85774 0.00000 -0.00002 0.00002 0.00000 1.85775 A18 1.92105 0.00000 -0.00001 0.00000 -0.00000 1.92105 A19 1.91096 -0.00000 0.00000 0.00000 0.00001 1.91097 A20 1.88192 -0.00000 0.00002 -0.00000 0.00001 1.88193 A21 1.92740 0.00001 -0.00001 0.00001 0.00001 1.92741 A22 1.89919 -0.00000 0.00001 -0.00002 -0.00001 1.89918 A23 1.87772 -0.00000 -0.00000 0.00001 0.00001 1.87773 A24 1.89416 -0.00000 -0.00002 0.00000 -0.00002 1.89414 A25 1.95341 -0.00000 0.00003 -0.00001 0.00002 1.95343 A26 1.91133 0.00000 -0.00001 0.00000 -0.00000 1.91133 A27 2.13215 0.00001 -0.00001 0.00005 0.00004 2.13219 A28 2.11556 -0.00001 0.00001 -0.00004 -0.00003 2.11554 A29 2.03547 -0.00000 0.00000 -0.00001 -0.00001 2.03546 A30 1.91795 0.00000 0.00001 -0.00001 0.00001 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91860 0.00000 -0.00001 0.00001 -0.00001 1.91859 A33 1.90302 -0.00000 0.00000 -0.00000 0.00000 1.90303 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00001 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 1.98880 -0.00000 0.00000 -0.00001 -0.00001 1.98879 A37 2.11383 -0.00000 0.00001 -0.00001 0.00001 2.11383 A38 2.18055 0.00001 -0.00002 0.00002 0.00000 2.18056 A39 2.07454 0.00000 -0.00001 0.00002 0.00001 2.07455 A40 2.04873 -0.00000 0.00001 -0.00003 -0.00002 2.04871 A41 2.15988 0.00000 0.00001 0.00001 0.00001 2.15989 A42 2.12738 0.00000 -0.00000 0.00001 0.00000 2.12738 A43 2.06351 0.00000 0.00001 -0.00001 0.00001 2.06351 A44 2.09227 -0.00000 -0.00001 0.00000 -0.00001 2.09226 A45 2.00350 -0.00000 0.00000 -0.00002 -0.00002 2.00349 A46 2.07647 -0.00000 0.00000 -0.00001 -0.00001 2.07646 A47 2.20318 0.00001 -0.00000 0.00003 0.00003 2.20321 A48 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 A49 2.11465 -0.00000 0.00001 -0.00000 0.00001 2.11466 A50 2.12641 0.00000 -0.00001 -0.00000 -0.00001 2.12640 A51 2.06684 0.00000 0.00000 0.00001 0.00001 2.06685 A52 2.12463 -0.00000 -0.00000 0.00000 0.00000 2.12463 A53 2.09172 -0.00000 0.00000 -0.00001 -0.00001 2.09171 A54 1.92502 -0.00001 0.00002 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0.00000 -0.00010 0.00001 -0.00009 1.05295 D62 -1.03923 0.00000 -0.00009 0.00000 -0.00009 -1.03932 D63 1.86189 -0.00000 -0.00010 0.00002 -0.00008 1.86181 D64 -1.28315 0.00000 -0.00012 0.00009 -0.00003 -1.28318 D65 -2.25655 -0.00000 -0.00009 -0.00000 -0.00009 -2.25664 D66 0.88159 0.00000 -0.00012 0.00007 -0.00004 0.88155 D67 -0.17298 -0.00000 -0.00008 -0.00000 -0.00008 -0.17306 D68 2.96516 0.00000 -0.00011 0.00008 -0.00003 2.96513 D69 0.00759 0.00000 0.00001 0.00001 0.00002 0.00761 D70 3.14043 -0.00000 0.00004 -0.00003 0.00001 3.14044 D71 -3.13517 0.00000 -0.00005 0.00004 -0.00000 -3.13518 D72 -0.00233 -0.00000 -0.00001 0.00000 -0.00001 -0.00234 D73 3.14049 0.00000 -0.00003 0.00001 -0.00002 3.14047 D74 0.00767 0.00000 -0.00003 0.00003 -0.00001 0.00766 D75 0.00005 -0.00000 0.00002 -0.00002 0.00001 0.00006 D76 -3.13277 0.00000 0.00002 -0.00000 0.00002 -3.13275 D77 3.13596 -0.00000 0.00003 -0.00003 0.00000 3.13596 D78 -0.00403 -0.00000 0.00002 -0.00002 0.00001 -0.00402 D79 0.00299 0.00000 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0.00003 -0.00005 -0.00002 3.14004 D98 -0.00068 -0.00000 0.00000 -0.00001 -0.00000 -0.00068 D99 -0.00207 -0.00000 0.00000 -0.00003 -0.00002 -0.00209 D100 3.14038 0.00000 -0.00002 0.00002 -0.00000 3.14038 D101 -3.13342 0.00000 -0.00002 0.00001 -0.00001 -3.13343 D102 0.02124 -0.00000 -0.00004 -0.00001 -0.00004 0.02119 D103 0.00812 -0.00000 -0.00000 -0.00002 -0.00002 0.00810 D104 -3.12040 -0.00000 -0.00002 -0.00004 -0.00006 -3.12046 D105 3.13516 -0.00000 0.00002 -0.00001 0.00001 3.13516 D106 -0.00355 -0.00000 0.00002 -0.00001 0.00001 -0.00354 D107 -0.00639 0.00000 -0.00000 0.00002 0.00002 -0.00637 D108 3.13809 0.00000 0.00000 0.00002 0.00002 3.13811 D109 -0.00449 0.00000 0.00000 0.00002 0.00002 -0.00447 D110 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00002 0.00003 0.00005 3.12426 D112 -0.01076 0.00000 0.00002 0.00001 0.00003 -0.01073 D113 0.00106 -0.00000 0.00000 -0.00001 -0.00000 0.00106 D114 -3.13880 -0.00000 -0.00000 -0.00000 -0.00001 -3.13880 D115 3.13973 -0.00000 -0.00000 -0.00001 -0.00001 3.13972 D116 -0.00013 -0.00000 -0.00001 -0.00000 -0.00001 -0.00014 D117 -0.00096 -0.00000 0.00000 -0.00001 -0.00000 -0.00096 D118 -3.13937 -0.00000 0.00000 -0.00003 -0.00003 -3.13940 D119 3.13404 0.00000 0.00000 0.00001 0.00002 3.13406 D120 -0.00437 -0.00000 0.00000 -0.00001 -0.00001 -0.00437 D121 0.00266 0.00000 -0.00000 0.00000 -0.00000 0.00266 D122 3.14107 0.00000 -0.00000 0.00002 0.00002 3.14109 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00224 0.00000 0.00000 0.00002 0.00002 -0.00222 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001944 0.000006 NO RMS Displacement 0.000325 0.000004 NO Predicted change in Energy=-9.203126D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758252 -1.549686 2.613431 2 9 0 -3.555830 -0.924466 1.740278 3 9 0 -6.938366 -0.987166 -1.492139 4 8 0 -0.783307 0.307176 -1.221258 5 7 0 -2.204431 2.004803 0.784596 6 7 0 1.569356 -1.036777 0.238760 7 7 0 -1.995354 2.742583 -0.325333 8 7 0 -3.830708 3.466049 0.764373 9 7 0 8.697157 0.779391 -1.731724 10 6 0 -1.506698 -0.179270 -0.116255 11 6 0 -0.867484 -1.537527 0.291604 12 6 0 -1.388214 0.834378 1.047346 13 6 0 -2.976166 -0.397470 -0.489762 14 6 0 -0.783609 -2.491162 -0.902865 15 6 0 0.498910 -1.349048 0.900003 16 6 0 -3.934707 -0.764496 0.452981 17 6 0 -3.419910 -0.237526 -1.803117 18 6 0 2.669362 -0.932387 1.066594 19 6 0 -5.270034 -0.968764 0.152422 20 6 0 -4.751573 -0.433462 -2.158490 21 6 0 -3.307409 2.438579 1.412829 22 6 0 2.416622 -1.173031 2.389722 23 6 0 -5.651504 -0.795818 -1.169495 24 6 0 3.974153 -0.574133 0.479282 25 6 0 -2.994390 3.607768 -0.292970 26 6 0 5.158552 -0.668096 1.222412 27 6 0 4.034346 -0.130473 -0.848113 28 6 0 6.375845 -0.318743 0.659821 29 6 0 5.247169 0.219887 -1.422107 30 6 0 6.421264 0.127414 -0.666657 31 6 0 7.681932 0.488675 -1.256438 32 1 0 -1.519273 -1.968931 1.058457 33 1 0 -0.343976 1.144822 1.132402 34 1 0 -1.719389 0.407736 1.993981 35 1 0 -0.125587 -2.073503 -1.665582 36 1 0 -1.773771 -2.651342 -1.335453 37 1 0 -0.383442 -3.455236 -0.582044 38 1 0 -1.026998 1.241816 -1.341557 39 1 0 -2.694610 0.039476 -2.559081 40 1 0 -5.980422 -1.249396 0.919752 41 1 0 -5.092904 -0.310319 -3.179108 42 1 0 -3.675399 1.985677 2.323006 43 1 0 3.096001 -1.142407 3.228619 44 1 0 -3.116017 4.364338 -1.054751 45 1 0 5.135949 -1.027918 2.245228 46 1 0 3.117347 -0.061951 -1.421243 47 1 0 7.290202 -0.394666 1.237276 48 1 0 5.290665 0.565416 -2.448855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445740 0.000000 3 F 8.741285 4.679102 0.000000 4 O 4.530914 4.239637 6.295510 0.000000 5 N 4.975593 3.364555 6.045291 2.987471 0.000000 6 N 2.561255 5.341788 8.682154 3.077805 4.877562 7 N 5.885767 4.488773 6.301256 2.864079 1.349064 8 N 7.045223 4.506060 5.880520 4.817454 2.186418 9 N 9.345116 12.848877 15.736827 9.505933 11.255138 10 C 3.802529 2.863734 5.661163 1.407465 2.463441 11 C 2.834440 3.114756 6.351397 2.387209 3.818190 12 C 3.569832 2.876152 6.369552 2.406329 1.450911 13 C 4.990320 2.363643 4.129349 2.416660 2.826744 14 C 3.953233 4.138351 6.363197 2.816393 5.007990 15 C 1.744521 4.162602 7.820894 2.981091 4.309256 16 C 5.225699 1.351396 3.585393 3.725974 3.282201 17 C 6.219703 3.611926 3.610845 2.754439 3.633414 18 C 2.534977 6.261544 9.942764 4.323391 5.697409 19 C 6.537146 2.337037 2.342701 4.862688 4.317369 20 C 7.373965 4.107466 2.352164 4.144163 4.592911 21 C 5.820421 3.388069 5.775674 4.225209 1.341417 22 C 1.715256 6.012798 10.130113 5.046755 5.833454 23 C 7.480898 3.588200 1.340420 4.991855 4.852244 24 C 3.980994 7.642871 11.096853 5.128544 6.702165 25 C 7.009196 4.999046 6.173036 4.079770 2.086788 26 C 4.698380 8.733519 12.401855 6.498335 7.845354 27 C 4.972851 8.058595 11.024930 4.851860 6.793193 28 C 6.073645 10.008620 13.503553 7.428573 8.890195 29 C 6.290257 9.423535 12.245373 6.034451 7.973820 30 C 6.755838 10.317083 13.431434 7.228122 8.946136 31 C 8.189514 11.715996 14.696488 8.467257 10.208067 32 H 2.789414 2.388169 6.069264 3.304453 4.041659 33 H 3.266302 3.868782 7.410773 2.536608 2.078901 34 H 3.217751 2.282902 6.429347 3.350242 2.061190 35 H 4.400626 4.968575 6.901027 2.509512 5.192066 36 H 4.818555 3.951955 5.428358 3.122000 5.134176 37 H 3.891741 4.675684 7.063049 3.837216 5.915719 38 H 5.159606 4.537121 6.319438 0.973349 2.547356 39 H 6.418923 4.489473 4.494644 2.348300 3.909343 40 H 6.954743 2.580211 2.608378 5.832396 4.986601 41 H 8.326198 5.190388 2.590312 4.773584 5.423469 42 H 5.678063 2.970320 5.834387 4.872717 2.128572 43 H 2.451408 6.819789 11.090454 6.078794 6.631196 44 H 7.964999 5.998089 6.590923 4.682930 3.127554 45 H 4.424030 8.707049 12.639566 6.988318 8.075395 46 H 4.904822 7.434409 10.098436 3.923181 6.120336 47 H 6.774529 10.870608 14.500100 8.468679 9.803592 48 H 7.116401 9.900962 12.364263 6.202162 8.288757 6 7 8 9 10 6 N 0.000000 7 N 5.225794 0.000000 8 N 7.050702 2.253749 0.000000 9 N 7.614909 10.961836 13.053583 0.000000 10 C 3.213014 2.969802 4.411902 10.375328 0.000000 11 C 2.488319 4.469010 5.834379 10.047106 1.555573 12 C 3.591971 2.427779 3.601603 10.461404 1.547736 13 C 4.647712 3.293777 4.150889 11.798049 1.531815 14 C 2.992488 5.403144 6.895858 10.063224 2.546853 15 C 1.296383 4.946135 6.476816 8.869470 2.534487 16 C 5.514956 4.082458 4.243264 12.912030 2.561591 17 C 5.449847 3.618599 4.525178 12.159874 2.551329 18 C 1.380660 6.099381 7.854202 6.862586 4.405201 19 C 6.840273 4.972512 4.702523 14.201707 3.854632 20 C 6.787115 4.587425 4.959568 13.510052 3.842467 21 C 6.102408 2.198889 1.322887 12.520014 3.526158 22 C 2.315829 6.493773 7.949336 7.761662 4.760243 23 C 7.360847 5.157550 5.021818 14.445812 4.320748 24 C 2.460678 6.876265 8.793190 5.387704 5.527233 25 C 6.533171 1.321993 1.355539 12.114538 4.072606 26 C 3.739763 8.075061 9.904935 4.831549 6.815903 27 C 2.842333 6.699629 8.797394 4.832229 5.589379 28 C 4.878033 8.967677 10.886198 3.509113 7.921883 29 C 4.226582 7.747326 9.885652 3.508750 6.890522 30 C 5.071108 8.820152 10.876455 2.595984 7.952961 31 C 6.475045 9.979826 12.061894 1.158057 9.283161 32 H 3.328730 4.933548 5.913394 10.941382 2.140793 33 H 3.036249 2.721191 4.204859 9.490988 2.159695 34 H 3.997907 3.302558 3.914446 11.069031 2.200661 35 H 2.752117 5.337320 7.093606 9.272766 2.809983 36 H 4.032550 5.492164 6.786953 11.025757 2.769280 37 H 3.214978 6.409143 7.848609 10.085193 3.494369 38 H 3.798742 2.054927 4.152462 9.742960 1.936740 39 H 5.212258 3.575664 4.906880 11.445714 2.725139 40 H 7.583410 5.776409 5.184674 15.052496 4.715155 41 H 7.522983 5.201832 5.604029 13.908565 4.717957 42 H 6.402091 3.226323 2.155217 13.075784 3.916663 43 H 3.358729 7.324317 8.676962 7.724718 5.770672 44 H 7.266219 2.101910 2.151028 12.363706 4.910709 45 H 4.092258 8.466400 10.138520 5.636020 7.100814 46 H 2.470258 5.933477 8.093156 5.651419 4.806095 47 H 5.842724 9.925000 11.781485 3.488968 8.903027 48 H 4.861938 7.895281 10.096432 3.487729 7.224937 11 12 13 14 15 11 C 0.000000 12 C 2.543274 0.000000 13 C 2.521270 2.530167 0.000000 14 C 1.530755 3.902318 3.059658 0.000000 15 C 1.507550 2.889688 3.861749 2.489902 0.000000 16 C 3.167251 3.065011 1.393654 3.840457 4.494273 17 C 3.548625 3.660862 1.395491 3.583213 4.888710 18 C 3.670979 4.425580 5.880508 4.269843 2.216353 19 C 4.441318 4.372727 2.449613 4.853796 5.829598 20 C 4.723141 4.816325 2.436805 4.642786 6.144937 21 C 4.797896 2.527914 3.431144 6.002862 5.394180 22 C 3.914117 4.506489 6.162393 4.777036 2.434720 23 C 5.056856 5.074206 2.788934 5.161558 6.512794 24 C 4.940121 5.573291 7.019771 5.312403 3.585360 25 C 5.598172 3.473894 4.010112 6.515864 6.180321 26 C 6.159174 6.719242 8.317356 6.568839 4.720159 27 C 5.225580 5.824762 7.024741 5.365496 4.127970 28 C 7.354376 7.858784 9.422731 7.643244 5.971397 29 C 6.588953 7.106624 8.299015 6.632473 5.513593 30 C 7.537649 8.026553 9.413740 7.669611 6.301479 31 C 8.921572 9.364533 10.722318 8.981639 7.721610 32 H 1.094989 2.806393 2.643673 2.158867 2.117174 33 H 2.859370 1.092722 3.455214 4.189984 2.642698 34 H 2.721741 1.089871 2.897727 4.203690 3.033798 35 H 2.160615 4.172526 3.509622 1.090491 2.738075 36 H 2.170081 4.239885 2.690889 1.092342 3.443590 37 H 2.162213 4.697368 4.010070 1.092015 2.722322 38 H 3.227600 2.450170 2.685530 3.766539 3.750408 39 H 3.735202 3.917251 2.133607 3.577584 4.908343 40 H 5.159431 5.044479 3.426085 5.645421 6.480129 41 H 5.604111 5.735675 3.423559 5.339231 6.999035 42 H 4.942059 2.860772 3.752330 6.229830 5.529031 43 H 4.948878 5.364124 7.159086 5.825777 3.494286 44 H 6.457599 4.456987 4.797249 7.243003 7.037865 45 H 6.333842 6.889685 8.583941 6.862415 4.838892 46 H 4.581490 5.215114 6.173422 4.624635 3.728406 47 H 8.291458 8.767071 10.410619 8.611732 6.866312 48 H 7.060827 7.543419 8.550187 6.973490 6.151498 16 17 18 19 20 16 C 0.000000 17 C 2.373330 0.000000 18 C 6.634640 6.767371 0.000000 19 C 1.383893 2.789588 7.991937 0.000000 20 C 2.756199 1.392123 8.106810 2.428098 0.000000 21 C 3.402131 4.185273 6.870596 4.129227 4.805054 22 C 6.652612 7.247080 1.368377 8.008240 8.521514 23 C 2.362373 2.386038 8.617167 1.386685 1.385383 24 C 7.911194 7.745632 1.475045 9.258378 9.116793 25 C 4.534019 4.153059 7.385088 5.130456 4.785331 26 C 9.126263 9.106548 2.508025 10.487644 10.473592 27 C 8.099422 7.515944 2.484421 9.395493 8.888265 28 C 10.322256 10.100965 3.778894 11.675037 11.479350 29 C 9.422941 8.687500 3.763835 10.700635 10.047088 30 C 10.454436 9.913296 4.266627 11.771107 11.285940 31 C 11.808423 11.138991 5.704537 13.109631 12.500243 32 H 2.766150 3.846920 4.314992 3.986156 4.811879 33 H 4.123161 4.470965 3.660511 5.449188 5.722574 34 H 2.942183 4.210236 4.681572 4.230032 5.210064 35 H 4.550957 3.773896 4.071691 5.566949 4.932793 36 H 3.380581 2.958883 5.335360 4.155561 3.803115 37 H 4.574149 4.589642 4.289801 5.531795 5.540475 38 H 3.962376 2.850880 4.918275 5.012184 4.164900 39 H 3.355105 1.083638 6.546926 3.873190 2.148311 40 H 2.153591 3.872224 8.656837 1.082682 3.413413 41 H 3.839241 2.167385 8.869371 3.400590 1.083205 42 H 3.335818 4.693911 7.095750 3.997877 5.205207 43 H 7.568213 8.282166 2.213703 8.915362 9.545049 44 H 5.408183 4.672212 8.125640 5.876993 5.187694 45 H 9.249775 9.498238 2.735389 10.614509 10.840166 46 H 7.330604 6.550754 2.673515 8.581777 7.912108 47 H 11.258351 11.134415 4.655151 12.620065 12.511478 48 H 9.762008 8.771306 4.633899 10.984020 10.095970 21 22 23 24 25 21 C 0.000000 22 C 6.838317 0.000000 23 C 4.756522 8.826379 0.000000 24 C 7.935307 2.536605 9.768361 0.000000 25 C 2.091587 7.702722 5.217291 8.163655 0.000000 26 C 9.019988 3.022541 11.072255 1.401382 9.330052 27 C 8.100201 3.766634 9.713993 1.400869 7.980336 28 C 10.096300 4.404295 12.175021 2.421972 10.204245 29 C 9.281178 4.947955 10.948815 2.422048 8.981982 30 C 10.213366 5.202862 12.118455 2.791720 10.045251 31 C 11.475745 6.616588 13.395447 4.229647 11.164267 32 H 4.769608 4.230483 4.838936 5.697247 5.924686 33 H 3.245671 3.817617 6.102022 4.693358 3.888764 34 H 2.642702 4.445449 5.188223 5.972838 4.134729 35 H 6.321352 4.870232 5.693360 4.863786 6.510833 36 H 5.984346 5.798424 4.302014 6.375475 6.461667 37 H 6.875039 4.677629 5.930437 5.330647 7.535691 38 H 3.770830 5.622495 5.056442 5.623578 3.250830 39 H 4.680522 7.217030 3.372223 7.353949 4.237668 40 H 4.581406 8.525080 2.163071 9.987169 5.829162 41 H 5.641836 9.388776 2.141561 9.780845 5.299524 42 H 1.081184 6.862551 4.882547 8.274514 3.152505 43 H 7.558057 1.079927 9.797060 2.941588 8.488736 44 H 3.135942 8.552014 5.750572 8.775663 1.080510 45 H 9.165139 2.727027 11.317391 2.162002 9.697136 46 H 7.454000 4.031001 8.803107 2.146728 7.217560 47 H 10.971211 5.068113 13.169709 3.406310 11.141543 48 H 9.609798 5.890174 11.100485 3.406723 9.085476 26 27 28 29 30 26 C 0.000000 27 C 2.416599 0.000000 28 C 1.385770 2.791403 0.000000 29 C 2.791029 1.386781 2.428674 0.000000 30 C 2.407459 2.407657 1.400237 1.399198 0.000000 31 C 3.721594 3.722225 2.455572 2.455150 1.437927 32 H 6.805321 6.152854 8.075576 7.531856 8.391830 33 H 5.794185 4.971772 6.893574 6.216263 7.073911 34 H 7.004199 6.439924 8.236539 7.761306 8.569003 35 H 6.183671 4.663546 7.124275 5.846830 6.978764 36 H 7.650689 6.350315 8.708524 7.585847 8.679135 37 H 6.460488 5.535494 7.554322 6.776136 7.690681 38 H 6.962954 5.267245 7.825788 6.357358 7.561349 39 H 8.744855 6.945152 9.631345 8.024781 9.310648 40 H 11.158237 10.230978 12.393992 11.562954 12.578320 41 H 11.162156 9.421920 12.094200 10.501680 11.793223 42 H 9.289376 8.600828 10.445289 9.836468 10.692700 43 H 2.916154 4.303980 4.246707 5.302133 5.276646 44 H 9.948837 8.448297 10.722241 9.341002 10.443270 45 H 1.084498 3.404070 2.133960 3.875400 3.386133 46 H 3.394531 1.083540 3.874865 2.148389 3.394279 47 H 2.149167 3.875467 1.084097 3.409395 2.156984 48 H 3.875204 2.150575 3.409285 1.084202 2.155535 31 32 33 34 35 31 C 0.000000 32 H 9.801058 0.000000 33 H 8.399541 3.329001 0.000000 34 H 9.947694 2.561991 1.782520 0.000000 35 H 8.227363 3.061647 4.270131 4.699910 0.000000 36 H 9.963748 2.502251 4.748208 4.521730 1.777469 37 H 9.003305 2.488063 4.909319 4.831481 1.774748 38 H 8.741849 4.038724 2.568345 3.507265 3.450924 39 H 10.467630 4.301360 4.513791 4.670872 3.444257 40 H 13.943336 4.520932 6.127563 4.696430 6.453077 41 H 12.943395 5.786086 6.577147 6.217480 5.483961 42 H 12.001767 4.678342 3.636338 2.534587 6.707231 43 H 6.618680 5.166575 4.632385 5.207231 5.932855 44 H 11.474195 6.864805 4.778403 5.186525 7.124717 45 H 4.587346 6.825387 5.999063 7.008558 6.638632 46 H 4.600629 5.593186 4.467456 5.939560 3.823959 47 H 2.674389 8.950818 7.788562 9.076849 8.138735 48 H 2.673183 8.068420 6.701514 8.300874 6.075623 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964137 4.801387 0.000000 39 H 3.096080 4.632838 2.389333 0.000000 40 H 4.974667 6.200589 5.987993 4.955808 0.000000 41 H 4.460504 6.230111 4.724120 2.501720 4.297698 42 H 6.205034 6.991411 4.582180 5.346439 4.212831 43 H 6.842683 5.654808 6.600769 8.271971 9.366097 44 H 7.148439 8.296756 3.767812 4.598372 6.604354 45 H 7.949906 6.659505 7.483223 9.248695 11.197305 46 H 5.534920 4.947137 4.345314 5.923159 9.468880 47 H 9.688505 8.459423 8.860264 10.690991 13.301912 48 H 7.841776 7.200425 6.449534 8.003335 11.902876 41 42 43 44 45 41 H 0.000000 42 H 6.128146 0.000000 43 H 10.431180 7.513781 0.000000 44 H 5.502126 4.168955 9.341343 0.000000 45 H 11.600336 9.312768 2.267499 10.395250 0.000000 46 H 8.400000 8.022068 4.773788 7.653835 4.295445 47 H 13.147353 11.273387 4.702753 11.670086 2.461256 48 H 10.445989 10.255637 6.321939 9.329932 4.959542 46 47 48 46 H 0.000000 47 H 4.958946 0.000000 48 H 2.484529 4.302031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894141 0.0617351 0.0598184 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6433849600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000018 -0.000006 -0.000004 Rot= 1.000000 -0.000011 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3440 3142. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3686 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255285 A.U. after 5 cycles NFock= 5 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 -0.000000360 -0.000005025 -0.000003908 2 9 0.000002910 -0.000001741 -0.000000887 3 9 -0.000004629 0.000000669 -0.000001009 4 8 -0.000000560 -0.000002260 -0.000004305 5 7 -0.000009373 0.000002352 0.000004869 6 7 -0.000004890 -0.000001823 0.000005674 7 7 0.000000192 0.000000437 0.000001914 8 7 -0.000000668 -0.000002128 0.000006445 9 7 -0.000006959 0.000011064 0.000006596 10 6 0.000005035 -0.000000830 -0.000000672 11 6 0.000001471 0.000007790 0.000000971 12 6 0.000004781 -0.000004023 -0.000002765 13 6 -0.000005271 -0.000003127 0.000004752 14 6 0.000000209 0.000000753 -0.000001968 15 6 0.000002849 0.000004622 -0.000008065 16 6 0.000008320 -0.000000090 0.000000600 17 6 -0.000000894 0.000002438 0.000000186 18 6 0.000004282 0.000001637 0.000000337 19 6 -0.000008572 -0.000000282 -0.000008021 20 6 -0.000001320 0.000001334 -0.000001244 21 6 0.000005006 0.000002168 -0.000000344 22 6 -0.000000573 -0.000003341 -0.000002974 23 6 0.000005760 0.000001569 0.000008172 24 6 0.000000180 -0.000002949 -0.000002170 25 6 0.000002858 -0.000004208 0.000010626 26 6 -0.000000323 0.000001382 -0.000006388 27 6 0.000001055 -0.000001110 -0.000000023 28 6 -0.000004717 -0.000000086 -0.000003612 29 6 0.000000874 0.000002477 0.000000977 30 6 -0.000002732 0.000009197 0.000004940 31 6 0.000010151 -0.000014205 -0.000016103 32 1 -0.000001490 -0.000003426 0.000000891 33 1 0.000000950 -0.000001267 0.000003836 34 1 -0.000002730 -0.000004042 0.000001597 35 1 -0.000000771 0.000001738 -0.000002311 36 1 -0.000001228 0.000000913 -0.000003884 37 1 0.000000089 -0.000000222 -0.000004946 38 1 0.000002717 0.000003322 0.000003063 39 1 -0.000001350 0.000002824 0.000001390 40 1 0.000002189 -0.000001595 0.000001077 41 1 -0.000000489 0.000003712 0.000001528 42 1 -0.000001665 -0.000003687 0.000002954 43 1 0.000001109 -0.000004488 -0.000001752 44 1 -0.000001850 0.000001010 0.000007199 45 1 0.000001146 -0.000002558 0.000000237 46 1 -0.000000465 0.000002129 -0.000001545 47 1 0.000000388 -0.000000863 -0.000001226 48 1 -0.000000639 0.000003840 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016103 RMS 0.000004136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019425 RMS 0.000002357 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.18D-09 DEPred=-9.20D-09 R= 5.62D-01 Trust test= 5.62D-01 RLast= 1.27D-03 DXMaxT set to 1.64D-01 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00170 0.00375 0.00475 0.00647 0.00740 Eigenvalues --- 0.00946 0.01019 0.01333 0.01415 0.01523 Eigenvalues --- 0.01693 0.01730 0.01794 0.02032 0.02086 Eigenvalues --- 0.02097 0.02148 0.02152 0.02172 0.02181 Eigenvalues --- 0.02184 0.02193 0.02201 0.02208 0.02213 Eigenvalues --- 0.02236 0.02243 0.02273 0.02279 0.02289 Eigenvalues --- 0.02399 0.02430 0.02497 0.02571 0.02769 Eigenvalues --- 0.02793 0.03946 0.04795 0.04893 0.05258 Eigenvalues --- 0.05519 0.05645 0.05716 0.05848 0.07134 Eigenvalues --- 0.07233 0.07807 0.08509 0.09243 0.12551 Eigenvalues --- 0.14841 0.15727 0.15933 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16020 0.16054 0.16091 0.16166 0.16955 Eigenvalues --- 0.17464 0.19193 0.20324 0.21991 0.22058 Eigenvalues --- 0.22625 0.22746 0.23467 0.23887 0.24123 Eigenvalues --- 0.24227 0.24515 0.24637 0.24955 0.24987 Eigenvalues --- 0.25133 0.25142 0.25670 0.26042 0.27101 Eigenvalues --- 0.27976 0.28890 0.29288 0.29717 0.30945 Eigenvalues --- 0.31536 0.32804 0.33611 0.33925 0.34473 Eigenvalues --- 0.34559 0.34573 0.34693 0.34874 0.35225 Eigenvalues --- 0.35456 0.35476 0.35492 0.35526 0.35616 Eigenvalues --- 0.35658 0.35714 0.35891 0.36083 0.36245 Eigenvalues --- 0.36770 0.39535 0.40001 0.41888 0.42586 Eigenvalues --- 0.43041 0.43660 0.44780 0.45830 0.46345 Eigenvalues --- 0.46675 0.46954 0.47188 0.47545 0.47616 Eigenvalues --- 0.48084 0.48644 0.49254 0.50593 0.52633 Eigenvalues --- 0.52977 0.53436 0.55033 0.56728 0.60835 Eigenvalues --- 0.62707 0.65823 1.29925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.37429292D-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: 1.78404 -0.78404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037402 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00003 0.00001 0.00004 3.29670 R2 3.24136 0.00000 -0.00001 -0.00000 -0.00001 3.24135 R3 2.55377 -0.00000 0.00000 0.00000 0.00001 2.55377 R4 2.53303 0.00000 -0.00001 0.00000 -0.00001 2.53302 R5 2.65972 0.00000 -0.00001 0.00000 -0.00001 2.65971 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00001 -0.00000 2.54936 R8 2.74182 0.00000 0.00000 0.00000 0.00001 2.74183 R9 2.53491 -0.00000 0.00000 0.00000 0.00000 2.53491 R10 2.44981 -0.00001 -0.00001 -0.00001 -0.00001 2.44980 R11 2.60907 0.00000 0.00002 0.00001 0.00002 2.60909 R12 2.49821 -0.00000 -0.00001 -0.00000 -0.00001 2.49819 R13 2.49989 -0.00000 0.00000 -0.00001 -0.00001 2.49989 R14 2.56160 -0.00000 0.00001 0.00000 0.00001 2.56161 R15 2.18841 -0.00001 0.00000 -0.00000 0.00000 2.18841 R16 2.93961 -0.00001 0.00001 -0.00001 0.00001 2.93961 R17 2.92480 -0.00000 -0.00000 0.00000 -0.00000 2.92480 R18 2.89471 0.00000 -0.00001 0.00000 -0.00001 2.89470 R19 2.89271 0.00000 -0.00001 0.00000 -0.00001 2.89270 R20 2.84886 -0.00000 -0.00000 -0.00000 -0.00001 2.84885 R21 2.06923 0.00000 -0.00000 0.00000 -0.00000 2.06923 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63362 -0.00001 -0.00000 -0.00001 -0.00001 2.63361 R25 2.63709 0.00000 0.00001 0.00001 0.00001 2.63711 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00001 0.00001 0.00000 0.00001 2.61519 R30 2.63073 0.00000 -0.00001 -0.00000 -0.00001 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00001 -0.00000 -0.00001 2.58585 R33 2.78743 -0.00000 -0.00001 0.00000 -0.00000 2.78743 R34 2.62045 -0.00000 -0.00001 -0.00000 -0.00001 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61799 0.00000 0.00000 0.00000 0.00001 2.61800 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64822 R41 2.64726 -0.00000 -0.00001 0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61873 -0.00000 0.00001 -0.00000 0.00001 2.61873 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00001 0.00000 -0.00001 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04864 R49 2.64410 -0.00000 -0.00000 -0.00000 -0.00000 2.64410 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04884 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71729 A1 1.56117 0.00000 -0.00001 -0.00000 -0.00001 1.56117 A2 1.87573 0.00000 -0.00000 -0.00000 -0.00000 1.87573 A3 2.09783 -0.00000 -0.00000 -0.00000 -0.00000 2.09783 A4 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A5 2.26348 -0.00000 0.00001 0.00000 0.00002 2.26350 A6 1.95007 0.00000 0.00001 0.00001 0.00001 1.95009 A7 1.79328 -0.00000 0.00002 -0.00001 0.00001 1.79328 A8 1.79210 -0.00000 0.00002 -0.00001 0.00001 1.79210 A9 1.87175 -0.00000 -0.00001 0.00000 -0.00001 1.87173 A10 1.90133 0.00000 -0.00003 0.00002 -0.00001 1.90132 A11 1.92927 0.00000 -0.00001 0.00002 0.00002 1.92929 A12 1.92120 -0.00000 0.00001 -0.00002 -0.00002 1.92118 A13 1.91107 0.00000 0.00001 -0.00002 -0.00001 1.91106 A14 1.92841 -0.00000 0.00003 -0.00001 0.00003 1.92844 A15 1.94109 -0.00000 0.00000 0.00000 0.00000 1.94109 A16 1.94883 -0.00000 -0.00001 -0.00000 -0.00002 1.94881 A17 1.85775 0.00000 0.00000 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A36 1.98879 -0.00000 -0.00001 -0.00000 -0.00001 1.98878 A37 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A38 2.18056 0.00001 0.00000 0.00001 0.00001 2.18057 A39 2.07455 -0.00000 0.00001 -0.00001 -0.00000 2.07455 A40 2.04871 0.00000 -0.00002 0.00000 -0.00001 2.04870 A41 2.15989 0.00000 0.00001 0.00000 0.00001 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06351 0.00000 0.00001 0.00000 0.00001 2.06352 A44 2.09226 0.00000 -0.00001 -0.00000 -0.00001 2.09225 A45 2.00349 -0.00000 -0.00001 -0.00001 -0.00002 2.00347 A46 2.07646 -0.00000 -0.00001 -0.00000 -0.00001 2.07645 A47 2.20321 0.00000 0.00002 0.00001 0.00003 2.20324 A48 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 A49 2.11466 -0.00000 0.00001 -0.00000 0.00000 2.11466 A50 2.12640 0.00000 -0.00001 0.00000 -0.00000 2.12640 A51 2.06685 -0.00000 0.00001 0.00000 0.00001 2.06686 A52 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 -0.00001 -0.00000 -0.00001 2.09170 A54 1.92500 0.00000 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2.10574 A73 2.07700 0.00000 -0.00001 0.00000 -0.00001 2.07699 A74 2.10045 -0.00000 0.00001 -0.00000 0.00000 2.10045 A75 2.08680 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A77 2.09389 -0.00000 -0.00000 0.00000 -0.00000 2.09388 A78 2.08712 0.00000 -0.00000 -0.00000 -0.00000 2.08712 A79 2.10316 -0.00000 0.00001 0.00000 0.00001 2.10317 A80 2.09290 -0.00000 -0.00001 0.00000 -0.00001 2.09289 A81 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A82 2.09099 0.00000 -0.00000 0.00000 -0.00000 2.09098 A83 2.09165 -0.00000 0.00001 -0.00000 0.00001 2.09166 A84 3.14180 -0.00000 0.00001 -0.00001 -0.00001 3.14179 A85 3.14192 -0.00002 0.00036 -0.00082 -0.00045 3.14146 D1 0.00620 0.00000 -0.00001 0.00002 0.00001 0.00621 D2 -3.13845 0.00000 0.00003 -0.00001 0.00002 -3.13843 D3 -0.00611 -0.00000 -0.00000 -0.00002 -0.00002 -0.00613 D4 3.12648 0.00000 0.00004 0.00002 0.00006 3.12654 D5 -2.90083 0.00000 -0.00007 0.00001 -0.00006 -2.90089 D6 -0.82196 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0.00005 -0.00003 0.00002 -0.00403 D25 3.13232 0.00000 0.00003 -0.00000 0.00003 3.13234 D26 0.01600 -0.00000 -0.00005 0.00001 -0.00004 0.01596 D27 -3.13326 0.00000 0.00001 -0.00000 0.00001 -3.13325 D28 -0.00733 0.00000 0.00000 0.00001 0.00001 -0.00731 D29 3.13960 -0.00000 0.00002 -0.00001 0.00001 3.13961 D30 -0.92933 -0.00000 -0.00000 0.00000 -0.00000 -0.92933 D31 1.22408 0.00000 -0.00002 0.00001 -0.00001 1.22408 D32 -3.00960 0.00000 -0.00001 0.00000 -0.00001 -3.00961 D33 -2.99536 -0.00000 0.00003 -0.00001 0.00002 -2.99534 D34 -0.84195 -0.00000 0.00002 -0.00000 0.00002 -0.84194 D35 1.20755 -0.00000 0.00002 -0.00001 0.00001 1.20756 D36 1.16459 0.00000 -0.00002 0.00002 0.00000 1.16460 D37 -2.96518 0.00000 -0.00003 0.00003 0.00000 -2.96518 D38 -0.91568 0.00000 -0.00003 0.00002 -0.00000 -0.91568 D39 1.29057 0.00000 0.00003 -0.00000 0.00003 1.29059 D40 -0.78981 0.00000 0.00005 -0.00002 0.00002 -0.78979 D41 -2.90112 0.00000 0.00005 -0.00002 0.00003 -2.90109 D42 -2.94487 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00001 -3.13881 D115 3.13972 0.00000 -0.00001 0.00001 -0.00000 3.13972 D116 -0.00014 -0.00000 -0.00001 -0.00000 -0.00001 -0.00016 D117 -0.00096 0.00000 -0.00000 0.00001 0.00001 -0.00095 D118 -3.13940 0.00000 -0.00002 0.00003 0.00001 -3.13939 D119 3.13406 0.00000 0.00001 0.00001 0.00002 3.13409 D120 -0.00437 0.00000 -0.00001 0.00002 0.00002 -0.00435 D121 0.00266 -0.00000 -0.00000 -0.00002 -0.00002 0.00264 D122 3.14109 -0.00000 0.00002 -0.00003 -0.00001 3.14108 D123 -3.14065 -0.00000 -0.00000 -0.00001 -0.00001 -3.14066 D124 -0.00222 -0.00000 0.00002 -0.00002 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002447 0.000006 NO RMS Displacement 0.000374 0.000004 NO Predicted change in Energy=-7.440311D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758193 -1.549691 2.613378 2 9 0 -3.555902 -0.924544 1.740191 3 9 0 -6.938351 -0.987180 -1.492318 4 8 0 -0.783312 0.307264 -1.221226 5 7 0 -2.204444 2.004767 0.784767 6 7 0 1.569338 -1.036782 0.238716 7 7 0 -1.995421 2.742602 -0.325133 8 7 0 -3.830553 3.466193 0.764853 9 7 0 8.697130 0.779548 -1.731683 10 6 0 -1.506724 -0.179251 -0.116273 11 6 0 -0.867499 -1.537533 0.291503 12 6 0 -1.388230 0.834309 1.047402 13 6 0 -2.976181 -0.397453 -0.489807 14 6 0 -0.783595 -2.491089 -0.903021 15 6 0 0.498881 -1.349055 0.899925 16 6 0 -3.934742 -0.764529 0.452886 17 6 0 -3.419898 -0.237486 -1.803175 18 6 0 2.669340 -0.932379 1.066574 19 6 0 -5.270063 -0.968811 0.152290 20 6 0 -4.751543 -0.433439 -2.158585 21 6 0 -3.307273 2.438646 1.413195 22 6 0 2.416554 -1.173009 2.389692 23 6 0 -5.651504 -0.795835 -1.169627 24 6 0 3.974138 -0.574159 0.479264 25 6 0 -2.994355 3.607888 -0.292598 26 6 0 5.158455 -0.667463 1.222603 27 6 0 4.034426 -0.131182 -0.848353 28 6 0 6.375756 -0.318161 0.659989 29 6 0 5.247253 0.219129 -1.422372 30 6 0 6.421266 0.127291 -0.666718 31 6 0 7.681945 0.488488 -1.256519 32 1 0 -1.519294 -1.968989 1.058322 33 1 0 -0.343988 1.144740 1.132471 34 1 0 -1.719393 0.407599 1.994010 35 1 0 -0.125629 -2.073343 -1.665739 36 1 0 -1.773758 -2.651323 -1.335586 37 1 0 -0.383343 -3.455152 -0.582269 38 1 0 -1.027046 1.241895 -1.341504 39 1 0 -2.694591 0.039547 -2.559121 40 1 0 -5.980467 -1.249473 0.919594 41 1 0 -5.092851 -0.310278 -3.179209 42 1 0 -3.675179 1.985716 2.323394 43 1 0 3.095908 -1.142432 3.228611 44 1 0 -3.116008 4.364510 -1.054323 45 1 0 5.135795 -1.026693 2.245624 46 1 0 3.117487 -0.063148 -1.421637 47 1 0 7.290046 -0.393574 1.237614 48 1 0 5.290822 0.564122 -2.449295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445749 0.000000 3 F 8.741278 4.679102 0.000000 4 O 4.530861 4.239646 6.295521 0.000000 5 N 4.975460 3.364541 6.045390 2.987497 0.000000 6 N 2.561259 5.341827 8.682149 3.077801 4.877563 7 N 5.885661 4.488721 6.301282 2.864099 1.349062 8 N 7.045050 4.506139 5.880966 4.817574 2.186412 9 N 9.345139 12.848916 15.736801 9.505914 11.255132 10 C 3.802492 2.863748 5.661168 1.407459 2.463457 11 C 2.834453 3.114797 6.351389 2.387198 3.818196 12 C 3.569716 2.876164 6.369603 2.406320 1.450914 13 C 4.990286 2.363639 4.129358 2.416666 2.826796 14 C 3.953277 4.138396 6.363178 2.816387 5.008010 15 C 1.744539 4.162634 7.820882 2.981055 4.309216 16 C 5.225691 1.351399 3.585395 3.725976 3.282237 17 C 6.219667 3.611923 3.610843 2.754451 3.633521 18 C 2.534987 6.261586 9.942769 4.323372 5.697369 19 C 6.537144 2.337036 2.342703 4.862700 4.317432 20 C 7.373929 4.107456 2.352163 4.144169 4.593026 21 C 5.820248 3.388183 5.776073 4.225322 1.341419 22 C 1.715250 6.012804 10.130093 5.046690 5.833323 23 C 7.480885 3.588196 1.340417 4.991871 4.852345 24 C 3.981005 7.642919 11.096852 5.128538 6.702168 25 C 7.009061 4.999050 6.173255 4.079850 2.086785 26 C 4.698391 8.733499 12.401844 6.498229 7.845048 27 C 4.972871 8.058726 11.024938 4.851996 6.793589 28 C 6.073665 10.008615 13.503535 7.428485 8.889960 29 C 6.290283 9.423658 12.245368 6.034563 7.974193 30 C 6.755863 10.317144 13.431420 7.228127 8.946206 31 C 8.189543 11.716063 14.696471 8.467270 10.208165 32 H 2.789437 2.388218 6.069258 3.304442 4.041658 33 H 3.266167 3.868805 7.410818 2.536585 2.078903 34 H 3.217613 2.282936 6.429418 3.350232 2.061186 35 H 4.400704 4.968589 6.900942 2.509468 5.192055 36 H 4.818577 3.951988 5.428347 3.122066 5.134254 37 H 3.891791 4.675781 7.063088 3.837188 5.915734 38 H 5.159565 4.537115 6.319418 0.973349 2.547404 39 H 6.418889 4.489477 4.494634 2.348323 3.909466 40 H 6.954752 2.580208 2.608382 5.832406 4.986643 41 H 8.326159 5.190378 2.590302 4.773592 5.423600 42 H 5.677850 2.970516 5.834900 4.872825 2.128567 43 H 2.451384 6.819784 11.090430 6.078735 6.631061 44 H 7.964875 5.998075 6.591110 4.683009 3.127553 45 H 4.424044 8.706979 12.639571 6.988156 8.074834 46 H 4.904837 7.434601 10.098451 3.923468 6.121065 47 H 6.774543 10.870561 14.500075 8.468540 9.803185 48 H 7.116430 9.901134 12.364264 6.202357 8.289368 6 7 8 9 10 6 N 0.000000 7 N 5.225819 0.000000 8 N 7.050705 2.253744 0.000000 9 N 7.614916 10.961871 13.053490 0.000000 10 C 3.213026 2.969793 4.412010 10.375330 0.000000 11 C 2.488316 4.469004 5.834468 10.047103 1.555577 12 C 3.591959 2.427779 3.601609 10.461396 1.547735 13 C 4.647713 3.293774 4.151130 11.798041 1.531810 14 C 2.992468 5.403147 6.896011 10.063195 2.546857 15 C 1.296376 4.946106 6.476794 8.869476 2.534472 16 C 5.514970 4.082431 4.243488 12.912037 2.561594 17 C 5.449832 3.618655 4.525554 12.159845 2.551326 18 C 1.380671 6.099371 7.854113 6.862593 4.405206 19 C 6.840286 4.972504 4.702837 14.201712 3.854641 20 C 6.787092 4.587482 4.960024 13.510010 3.842460 21 C 6.102405 2.198892 1.322885 12.519926 3.526278 22 C 2.315821 6.493674 7.949129 7.761691 4.760202 23 C 7.360846 5.157581 5.022246 14.445796 4.320756 24 C 2.460679 6.876306 8.793134 5.387714 5.527247 25 C 6.533189 1.321986 1.355546 12.114508 4.072660 26 C 3.739811 8.074774 9.904489 4.831550 6.815830 27 C 2.842268 6.700108 8.797809 4.832236 5.589507 28 C 4.878067 8.967460 10.885820 3.509108 7.921829 29 C 4.226533 7.747786 9.886048 3.508759 6.890632 30 C 5.071103 8.820270 10.876464 2.595986 7.952986 31 C 6.475040 9.979976 12.061936 1.158057 9.283193 32 H 3.328725 4.933531 5.913480 10.941385 2.140793 33 H 3.036224 2.721213 4.204810 9.490972 2.159692 34 H 3.997881 3.302552 3.914438 11.069015 2.200663 35 H 2.752149 5.337291 7.093709 9.272778 2.809956 36 H 4.032551 5.492228 6.787212 11.025755 2.769327 37 H 3.214886 6.409139 7.848758 10.085079 3.494375 38 H 3.798773 2.054965 4.152577 9.742977 1.936733 39 H 5.212242 3.575758 4.907251 11.445679 2.725143 40 H 7.583429 5.776383 5.184938 15.052510 4.715164 41 H 7.522951 5.201913 5.604529 13.908510 4.717950 42 H 6.402057 3.226322 2.155227 13.075646 3.916792 43 H 3.358727 7.324221 8.676716 7.724779 5.770632 44 H 7.266250 2.101909 2.151034 12.363697 4.910753 45 H 4.092358 8.465850 10.137757 5.636008 7.100688 46 H 2.470122 5.934340 8.093964 5.651432 4.806327 47 H 5.842774 9.924599 11.780876 3.488957 8.902927 48 H 4.861866 7.896023 10.097141 3.487737 7.225111 11 12 13 14 15 11 C 0.000000 12 C 2.543261 0.000000 13 C 2.521263 2.530184 0.000000 14 C 1.530751 3.902308 3.059655 0.000000 15 C 1.507546 2.889640 3.861729 2.489899 0.000000 16 C 3.167263 3.065037 1.393647 3.840471 4.494277 17 C 3.548596 3.660902 1.395497 3.583168 4.888677 18 C 3.670992 4.425543 5.880508 4.269853 2.216368 19 C 4.441328 4.372767 2.449620 4.853804 5.829602 20 C 4.723108 4.816369 2.436807 4.642733 6.144899 21 C 4.797988 2.527929 3.431398 6.003007 5.394157 22 C 3.914113 4.506379 6.162352 4.777054 2.434721 23 C 5.056848 5.074257 2.788945 5.161541 6.512782 24 C 4.940121 5.573290 7.019776 5.312377 3.585363 25 C 5.598218 3.473899 4.010234 6.515949 6.180298 26 C 6.159228 6.719010 8.317304 6.569006 4.720203 27 C 5.225511 5.825055 7.024818 5.365210 4.127926 28 C 7.354414 7.858611 9.422688 7.643358 5.971430 29 C 6.588887 7.106889 8.299079 6.632204 5.513556 30 C 7.537634 8.026601 9.413749 7.669536 6.301477 31 C 8.921555 9.364600 10.722331 8.981548 7.721608 32 H 1.094989 2.806382 2.643662 2.158867 2.117177 33 H 2.859349 1.092724 3.455225 4.189956 2.642634 34 H 2.721726 1.089871 2.897753 4.203677 3.033743 35 H 2.160616 4.172498 3.509569 1.090490 2.738109 36 H 2.170082 4.239917 2.690928 1.092342 3.443589 37 H 2.162209 4.697350 4.010097 1.092017 2.722289 38 H 3.227598 2.450193 2.685512 3.766524 3.750397 39 H 3.735171 3.917299 2.133617 3.577525 4.908306 40 H 5.159449 5.044514 3.426089 5.645442 6.480143 41 H 5.604070 5.735724 3.423562 5.339163 6.998990 42 H 4.942158 2.860774 3.752624 6.229991 5.528990 43 H 4.948869 5.364017 7.159042 5.825787 3.494284 44 H 6.457643 4.456992 4.797345 7.243085 7.037850 45 H 6.333963 6.889265 8.583861 6.862769 4.838987 46 H 4.581351 5.215657 6.173561 4.624100 3.728312 47 H 8.291521 8.766776 10.410543 8.611943 6.866360 48 H 7.060726 7.543847 8.550296 6.973078 6.151441 16 17 18 19 20 16 C 0.000000 17 C 2.373320 0.000000 18 C 6.634658 6.767359 0.000000 19 C 1.383898 2.789587 7.991957 0.000000 20 C 2.756187 1.392118 8.106793 2.428092 0.000000 21 C 3.402388 4.185619 6.870506 4.129551 4.805456 22 C 6.652596 7.247034 1.368374 8.008230 8.521467 23 C 2.362372 2.386043 8.617174 1.386680 1.385388 24 C 7.911214 7.745620 1.475043 9.258397 9.116773 25 C 4.534104 4.153291 7.385040 5.130589 4.785597 26 C 9.126232 9.106500 2.508030 10.487629 10.473550 27 C 8.099505 7.515978 2.484415 9.395554 8.888268 28 C 10.322233 10.100917 3.778901 11.675025 11.479304 29 C 9.423015 8.687521 3.763835 10.700688 10.047078 30 C 10.454461 9.913279 4.266632 11.771126 11.285909 31 C 11.808452 11.138976 5.704545 13.109652 12.500211 32 H 2.766164 3.846890 4.315007 3.986166 4.811843 33 H 4.123185 4.470994 3.660452 5.449227 5.722608 34 H 2.942230 4.210281 4.681523 4.230094 5.210118 35 H 4.550924 3.773787 4.071755 5.566905 4.932673 36 H 3.380602 2.958889 5.335379 4.155571 3.803095 37 H 4.574213 4.589624 4.289748 5.531863 5.540459 38 H 3.962356 2.850868 4.918290 5.012169 4.164882 39 H 3.355100 1.083638 6.546912 3.873189 2.148300 40 H 2.153597 3.872222 8.656865 1.082681 3.413408 41 H 3.839228 2.167381 8.869346 3.400581 1.083205 42 H 3.336169 4.694291 7.095618 3.998322 5.205671 43 H 7.568190 8.282121 2.213704 8.915345 9.545001 44 H 5.408238 4.672419 8.125607 5.877089 5.187936 45 H 9.249717 9.498184 2.735407 10.614485 10.840131 46 H 7.330737 6.550830 2.673498 8.581869 7.912132 47 H 11.258298 11.134346 4.655157 12.620031 12.511419 48 H 9.762121 8.771356 4.633898 10.984099 10.095976 21 22 23 24 25 21 C 0.000000 22 C 6.838113 0.000000 23 C 4.756917 8.826356 0.000000 24 C 7.935248 2.536617 9.768365 0.000000 25 C 2.091596 7.702571 5.217508 8.163650 0.000000 26 C 9.019578 3.022531 11.072238 1.401380 9.329672 27 C 8.100565 3.766676 9.714022 1.400868 7.980807 28 C 10.095957 4.404307 12.175001 2.421976 10.203934 29 C 9.281520 4.948003 10.948833 2.422054 8.982438 30 C 10.213367 5.202898 12.118451 2.791728 10.045320 31 C 11.475775 6.616628 13.395443 4.229657 11.164371 32 H 4.769701 4.230488 4.838926 5.697249 5.924723 33 H 3.245621 3.817480 6.102066 4.693347 3.888749 34 H 2.642699 4.445328 5.188290 5.972822 4.134725 35 H 6.321451 4.870299 5.693281 4.863813 6.510875 36 H 5.984584 5.798433 4.302009 6.375469 6.461842 37 H 6.875179 4.677622 5.930470 5.330535 7.535769 38 H 3.770943 5.622452 5.056431 5.623618 3.250912 39 H 4.680850 7.216983 3.372223 7.353935 4.237929 40 H 4.581684 8.525080 2.163064 9.987197 5.829256 41 H 5.642256 9.388723 2.141559 9.780815 5.299833 42 H 1.081185 6.862299 4.883040 8.274408 3.152518 43 H 7.557816 1.079927 9.797032 2.941620 8.488567 44 H 3.135950 8.551877 5.750756 8.775677 1.080510 45 H 9.164437 2.726983 11.317378 2.162005 9.696456 46 H 7.454716 4.031046 8.803155 2.146720 7.218439 47 H 10.970664 5.068109 13.169675 3.406311 11.141012 48 H 9.610406 5.890232 11.100519 3.406728 9.086255 26 27 28 29 30 26 C 0.000000 27 C 2.416588 0.000000 28 C 1.385774 2.791395 0.000000 29 C 2.791026 1.386782 2.428668 0.000000 30 C 2.407460 2.407656 1.400233 1.399197 0.000000 31 C 3.721596 3.722228 2.455569 2.455155 1.437929 32 H 6.805386 6.152784 8.075625 7.531790 8.391820 33 H 5.793883 4.972137 6.893350 6.216587 7.073963 34 H 7.003971 6.440167 8.236369 7.761530 8.569036 35 H 6.183895 4.663279 7.124443 5.846582 6.978730 36 H 7.650857 6.350080 8.708648 7.585620 8.679085 37 H 6.460672 5.535003 7.554425 6.775671 7.690496 38 H 6.962809 5.267546 7.825677 6.357627 7.561417 39 H 8.744806 6.945181 9.631294 8.024795 9.310625 40 H 11.158231 10.231046 12.393990 11.563014 12.578349 41 H 11.162115 9.421898 12.094150 10.501643 11.793175 42 H 9.288928 8.601119 10.444906 9.836736 10.692648 43 H 2.916120 4.304077 4.246721 5.302242 5.276722 44 H 9.948461 8.448810 10.721934 9.341509 10.443365 45 H 1.084496 3.404064 2.133954 3.875396 3.386127 46 H 3.394518 1.083540 3.874857 2.148391 3.394278 47 H 2.149168 3.875457 1.084095 3.409388 2.156979 48 H 3.875198 2.150580 3.409275 1.084200 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801045 0.000000 33 H 8.399616 3.328986 0.000000 34 H 9.947745 2.561976 1.782516 0.000000 35 H 8.227311 3.061650 4.270096 4.699885 0.000000 36 H 9.963684 2.502225 4.748225 4.521744 1.777468 37 H 9.003098 2.488092 4.909265 4.831468 1.774745 38 H 8.741932 4.038718 2.568376 3.507285 3.450868 39 H 10.467608 4.301329 4.513827 4.670918 3.444125 40 H 13.943367 4.520953 6.127599 4.696489 6.453048 41 H 12.943345 5.786044 6.577185 6.217537 5.483820 42 H 12.001739 4.678455 3.636258 2.534570 6.707343 43 H 6.618763 5.166570 4.632261 5.207107 5.932922 44 H 11.474329 6.864836 4.778398 5.186522 7.124756 45 H 4.587338 6.825527 5.998521 7.008145 6.639038 46 H 4.600635 5.593046 4.468140 5.940005 3.823385 47 H 2.674382 8.950897 7.788192 9.076563 8.139000 48 H 2.673182 8.068315 6.702033 8.301239 6.075206 36 37 38 39 40 36 H 0.000000 37 H 1.773946 0.000000 38 H 3.964185 4.801358 0.000000 39 H 3.096086 4.632788 2.389339 0.000000 40 H 4.974678 6.200678 5.987976 4.955805 0.000000 41 H 4.460472 6.230072 4.724106 2.501707 4.297689 42 H 6.205293 6.991574 4.582286 5.346782 4.213248 43 H 6.842682 5.654791 6.600736 8.271928 9.366088 44 H 7.148612 8.296831 3.767885 4.598621 6.604413 45 H 7.950246 6.659975 7.482953 9.248642 11.197288 46 H 5.534468 4.946316 4.345885 5.923231 9.468976 47 H 9.688722 8.459676 8.860058 10.690919 13.301888 48 H 7.841411 7.199756 6.449964 8.003378 11.902962 41 42 43 44 45 41 H 0.000000 42 H 6.128623 0.000000 43 H 10.431127 7.513478 0.000000 44 H 5.502426 4.168968 9.341191 0.000000 45 H 11.600313 9.312031 2.267332 10.394565 0.000000 46 H 8.399988 8.022681 4.773901 7.654773 4.295439 47 H 13.147296 11.272803 4.702728 11.669546 2.461245 48 H 10.445957 10.256152 6.322072 9.330793 4.959536 46 47 48 46 H 0.000000 47 H 4.958936 0.000000 48 H 2.484539 4.302020 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894029 0.0617343 0.0598193 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6343399626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000012 0.000001 0.000004 Rot= 1.000000 -0.000012 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255285 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004044 -0.000003971 -0.000010263 2 9 0.000003508 -0.000001313 -0.000002656 3 9 -0.000006325 -0.000000290 -0.000000903 4 8 -0.000002058 -0.000000364 -0.000008466 5 7 -0.000004062 0.000003726 0.000007624 6 7 0.000001753 -0.000002076 0.000005211 7 7 0.000003317 -0.000005375 -0.000001095 8 7 0.000000116 0.000003671 0.000004947 9 7 -0.000005994 -0.000005437 0.000001576 10 6 0.000007088 -0.000003544 0.000004812 11 6 0.000000144 0.000010799 0.000001173 12 6 0.000002207 -0.000001759 -0.000002204 13 6 -0.000007128 -0.000000806 -0.000003414 14 6 0.000000242 -0.000002294 -0.000003022 15 6 0.000005196 0.000001276 0.000001220 16 6 0.000005895 -0.000000306 0.000008395 17 6 0.000001858 0.000002333 0.000002117 18 6 -0.000005064 0.000001644 -0.000004689 19 6 -0.000006322 -0.000000313 -0.000007680 20 6 -0.000006001 0.000000500 -0.000001431 21 6 0.000005739 -0.000004700 -0.000007239 22 6 0.000003680 -0.000005186 0.000001816 23 6 0.000010149 0.000003918 0.000005336 24 6 0.000001357 -0.000001476 -0.000001591 25 6 -0.000004919 -0.000003384 0.000017097 26 6 0.000004184 0.000002750 -0.000005583 27 6 -0.000000235 0.000002155 -0.000003814 28 6 -0.000008463 -0.000003405 -0.000000492 29 6 0.000001256 -0.000000225 0.000002673 30 6 0.000000496 -0.000003483 -0.000002907 31 6 0.000005504 0.000017181 -0.000005508 32 1 -0.000001033 -0.000003929 0.000001494 33 1 -0.000000083 -0.000001573 0.000003363 34 1 -0.000003116 -0.000004923 0.000002046 35 1 -0.000000441 0.000002240 -0.000002092 36 1 -0.000001107 0.000001583 -0.000003524 37 1 -0.000000590 0.000000435 -0.000005098 38 1 0.000002885 0.000003847 0.000003512 39 1 -0.000000509 0.000003082 0.000001997 40 1 0.000002390 -0.000001866 0.000002144 41 1 -0.000000097 0.000003947 0.000001096 42 1 -0.000002741 -0.000001911 0.000002757 43 1 0.000001829 -0.000003832 -0.000002272 44 1 -0.000001707 0.000001107 0.000007420 45 1 0.000001041 -0.000002948 0.000000442 46 1 0.000000667 0.000002286 -0.000001707 47 1 0.000001062 -0.000001501 -0.000000481 48 1 -0.000001521 0.000003714 -0.000002138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017181 RMS 0.000004330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013049 RMS 0.000002526 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= -5.22D-09 DEPred=-7.44D-09 R= 7.02D-01 Trust test= 7.02D-01 RLast= 1.38D-03 DXMaxT set to 1.64D-01 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00358 0.00470 0.00565 0.00741 Eigenvalues --- 0.00926 0.01009 0.01327 0.01373 0.01520 Eigenvalues --- 0.01712 0.01759 0.01794 0.02028 0.02085 Eigenvalues --- 0.02098 0.02148 0.02152 0.02171 0.02181 Eigenvalues --- 0.02184 0.02197 0.02200 0.02209 0.02213 Eigenvalues --- 0.02236 0.02252 0.02272 0.02279 0.02290 Eigenvalues --- 0.02408 0.02470 0.02499 0.02570 0.02790 Eigenvalues --- 0.03484 0.04066 0.04892 0.05103 0.05473 Eigenvalues --- 0.05646 0.05714 0.05828 0.06564 0.06986 Eigenvalues --- 0.07363 0.07841 0.08480 0.09240 0.12482 Eigenvalues --- 0.14773 0.15781 0.15943 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16023 0.16048 0.16114 0.16379 0.17051 Eigenvalues --- 0.17346 0.19242 0.20250 0.21985 0.22339 Eigenvalues --- 0.22695 0.23218 0.23471 0.23963 0.24101 Eigenvalues --- 0.24260 0.24482 0.24719 0.24916 0.24998 Eigenvalues --- 0.25056 0.25197 0.25746 0.26032 0.26929 Eigenvalues --- 0.28097 0.29238 0.29342 0.30034 0.31050 Eigenvalues --- 0.31591 0.32880 0.33809 0.34057 0.34487 Eigenvalues --- 0.34563 0.34591 0.34776 0.34882 0.35234 Eigenvalues --- 0.35446 0.35479 0.35514 0.35544 0.35616 Eigenvalues --- 0.35692 0.35858 0.35909 0.36118 0.36363 Eigenvalues --- 0.37650 0.39276 0.39834 0.41889 0.42597 Eigenvalues --- 0.43018 0.43691 0.45177 0.45866 0.46668 Eigenvalues --- 0.46678 0.46913 0.47212 0.47541 0.47598 Eigenvalues --- 0.48039 0.49130 0.49255 0.51057 0.52750 Eigenvalues --- 0.53070 0.53979 0.56096 0.56701 0.61226 Eigenvalues --- 0.63398 0.65694 1.30353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.93678898D-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: 1.34078 -0.34078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018430 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 3.29670 -0.00001 0.00001 -0.00000 0.00001 3.29671 R2 3.24135 0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53302 0.00001 -0.00000 0.00001 0.00001 2.53303 R5 2.65971 0.00001 -0.00000 0.00000 -0.00000 2.65971 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53491 R10 2.44980 -0.00000 -0.00000 -0.00001 -0.00001 2.44979 R11 2.60909 -0.00000 0.00001 0.00000 0.00001 2.60910 R12 2.49819 0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49988 R14 2.56161 -0.00001 0.00000 -0.00000 0.00000 2.56161 R15 2.18841 -0.00001 0.00000 -0.00000 -0.00000 2.18841 R16 2.93961 -0.00000 0.00000 -0.00001 -0.00000 2.93961 R17 2.92480 -0.00000 -0.00000 -0.00001 -0.00001 2.92478 R18 2.89470 0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89270 0.00000 -0.00000 0.00000 0.00000 2.89270 R20 2.84885 0.00000 -0.00000 -0.00000 -0.00000 2.84884 R21 2.06923 0.00000 -0.00000 0.00000 0.00000 2.06923 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00001 -0.00001 2.63360 R25 2.63711 -0.00000 0.00000 0.00000 0.00000 2.63711 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00001 0.00001 2.61520 R30 2.63072 0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 -0.00000 0.00000 -0.00000 2.58585 R33 2.78743 0.00000 -0.00000 -0.00000 -0.00000 2.78742 R34 2.62045 -0.00000 -0.00000 -0.00001 -0.00001 2.62044 R35 2.04597 0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00001 2.61801 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64822 -0.00000 -0.00000 -0.00000 -0.00000 2.64822 R41 2.64726 0.00000 -0.00000 0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61873 -0.00001 0.00000 -0.00000 -0.00000 2.61873 R44 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R49 2.64410 -0.00000 -0.00000 -0.00000 -0.00000 2.64410 R50 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R51 2.71729 0.00000 0.00000 0.00000 0.00001 2.71730 A1 1.56117 0.00000 -0.00000 0.00000 -0.00000 1.56116 A2 1.87573 0.00000 -0.00000 0.00001 0.00001 1.87574 A3 2.09783 0.00000 -0.00000 -0.00001 -0.00001 2.09782 A4 1.91336 -0.00000 0.00000 -0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00001 0.00001 0.00001 2.26351 A6 1.95009 0.00000 0.00000 0.00000 0.00001 1.95009 A7 1.79328 -0.00001 0.00000 -0.00001 -0.00001 1.79328 A8 1.79210 -0.00000 0.00000 -0.00001 -0.00001 1.79209 A9 1.87173 -0.00000 -0.00000 0.00001 0.00001 1.87174 A10 1.90132 0.00000 -0.00000 0.00003 0.00003 1.90135 A11 1.92929 0.00000 0.00001 0.00001 0.00001 1.92930 A12 1.92118 -0.00000 -0.00001 -0.00001 -0.00001 1.92117 A13 1.91106 0.00000 -0.00000 -0.00000 -0.00001 1.91106 A14 1.92844 -0.00001 0.00001 -0.00004 -0.00003 1.92841 A15 1.94109 -0.00000 0.00000 -0.00001 -0.00001 1.94109 A16 1.94881 0.00000 -0.00001 0.00001 0.00001 1.94882 A17 1.85774 0.00000 -0.00000 0.00001 0.00000 1.85775 A18 1.92105 0.00000 0.00000 0.00001 0.00001 1.92106 A19 1.91097 -0.00000 0.00000 -0.00001 -0.00001 1.91096 A20 1.88194 -0.00000 0.00000 -0.00001 -0.00001 1.88193 A21 1.92743 0.00000 0.00001 -0.00000 0.00000 1.92743 A22 1.89917 0.00000 -0.00000 0.00001 0.00000 1.89918 A23 1.87772 -0.00000 -0.00000 -0.00001 -0.00001 1.87771 A24 1.89414 0.00000 -0.00000 0.00003 0.00003 1.89416 A25 1.95343 -0.00000 0.00000 -0.00002 -0.00002 1.95341 A26 1.91132 0.00000 -0.00000 0.00000 0.00000 1.91132 A27 2.13221 -0.00001 0.00001 -0.00001 -0.00001 2.13220 A28 2.11553 0.00001 -0.00000 0.00001 0.00001 2.11554 A29 2.03544 0.00000 -0.00000 0.00000 -0.00000 2.03544 A30 1.91797 -0.00000 0.00000 0.00000 0.00000 1.91797 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91859 0.00000 -0.00000 0.00001 0.00001 1.91860 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00001 1.90302 A34 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89552 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11383 -0.00000 -0.00000 -0.00002 -0.00002 2.11381 A38 2.18057 0.00000 0.00000 0.00002 0.00002 2.18059 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00001 -0.00000 0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 0.00000 2.15991 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06352 -0.00000 0.00000 -0.00000 0.00000 2.06352 A44 2.09225 0.00000 -0.00000 0.00000 -0.00000 2.09224 A45 2.00347 -0.00000 -0.00001 -0.00000 -0.00001 2.00346 A46 2.07645 -0.00000 -0.00000 -0.00000 -0.00001 2.07645 A47 2.20324 0.00000 0.00001 0.00001 0.00001 2.20325 A48 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04212 A49 2.11466 -0.00000 0.00000 -0.00001 -0.00001 2.11465 A50 2.12640 0.00000 -0.00000 0.00001 0.00001 2.12641 A51 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A52 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A53 2.09170 0.00000 -0.00000 0.00000 0.00000 2.09170 A54 1.92500 0.00000 -0.00000 0.00001 0.00001 1.92500 A55 2.13963 0.00000 -0.00000 0.00000 -0.00000 2.13963 A56 2.21853 -0.00001 0.00001 -0.00001 -0.00000 2.21853 A57 1.92125 -0.00000 0.00001 -0.00000 0.00001 1.92126 A58 2.10961 0.00000 -0.00001 0.00000 -0.00001 2.10960 A59 2.25228 0.00000 0.00000 0.00000 0.00000 2.25228 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08190 -0.00000 -0.00000 -0.00000 -0.00001 2.08189 A62 2.13465 0.00000 -0.00000 0.00000 0.00000 2.13465 A63 2.11788 -0.00000 0.00000 -0.00000 0.00000 2.11788 A64 2.08542 0.00000 -0.00000 0.00001 0.00001 2.08543 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00001 2.07988 A66 2.00084 0.00001 -0.00000 0.00001 0.00001 2.00085 A67 2.12476 -0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15758 -0.00000 -0.00000 -0.00001 -0.00001 2.15756 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09990 0.00000 0.00000 0.00000 0.00001 2.09991 A71 2.07696 -0.00000 -0.00000 -0.00000 -0.00001 2.07695 A72 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10575 A73 2.07699 0.00000 -0.00000 0.00000 0.00000 2.07699 A74 2.10045 -0.00000 0.00000 -0.00001 -0.00001 2.10044 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10248 -0.00000 -0.00000 -0.00001 -0.00001 2.10247 A77 2.09388 0.00000 -0.00000 0.00000 0.00000 2.09389 A78 2.08712 0.00000 -0.00000 0.00000 0.00000 2.08712 A79 2.10317 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A80 2.09289 0.00000 -0.00000 0.00000 -0.00000 2.09289 A81 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A82 2.09098 0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09166 -0.00000 0.00000 -0.00000 0.00000 2.09166 A84 3.14179 -0.00000 -0.00000 -0.00002 -0.00002 3.14177 A85 3.14146 0.00001 -0.00015 0.00032 0.00016 3.14162 D1 0.00621 0.00000 0.00000 0.00001 0.00001 0.00622 D2 -3.13843 -0.00000 0.00001 -0.00001 -0.00001 -3.13844 D3 -0.00613 0.00000 -0.00001 0.00001 0.00000 -0.00613 D4 3.12654 0.00000 0.00002 0.00001 0.00003 3.12657 D5 -2.90089 0.00000 -0.00002 0.00017 0.00015 -2.90073 D6 -0.82205 0.00000 -0.00003 0.00019 0.00016 -0.82189 D7 1.30004 0.00000 -0.00002 0.00017 0.00015 1.30019 D8 3.02895 0.00000 0.00004 0.00007 0.00010 3.02905 D9 0.01396 0.00000 -0.00002 0.00008 0.00006 0.01402 D10 -1.01963 -0.00000 0.00002 -0.00006 -0.00004 -1.01967 D11 1.05769 0.00000 0.00002 -0.00003 -0.00000 1.05769 D12 3.12700 0.00000 0.00002 -0.00002 -0.00001 3.12700 D13 1.96679 -0.00000 0.00008 -0.00007 0.00001 1.96680 D14 -2.23907 0.00000 0.00008 -0.00004 0.00004 -2.23902 D15 -0.16976 0.00000 0.00008 -0.00003 0.00004 -0.16971 D16 -0.01976 -0.00000 0.00002 -0.00009 -0.00007 -0.01983 D17 3.12904 -0.00000 0.00000 -0.00004 -0.00004 3.12901 D18 -3.01906 -0.00000 -0.00004 -0.00008 -0.00011 -3.01917 D19 0.12975 -0.00000 -0.00005 -0.00003 -0.00008 0.12966 D20 -0.00437 -0.00000 -0.00000 -0.00002 -0.00002 -0.00439 D21 3.14040 0.00000 -0.00000 0.00001 0.00000 3.14040 D22 -0.00056 0.00000 -0.00000 0.00002 0.00002 -0.00054 D23 -3.13483 -0.00000 -0.00001 -0.00001 -0.00002 -3.13485 D24 -0.00403 -0.00000 0.00001 -0.00004 -0.00004 -0.00407 D25 3.13234 -0.00000 0.00001 -0.00002 -0.00002 3.13233 D26 0.01596 0.00000 -0.00001 0.00006 0.00004 0.01600 D27 -3.13325 0.00000 0.00000 0.00000 0.00001 -3.13325 D28 -0.00731 -0.00000 0.00001 -0.00001 -0.00000 -0.00732 D29 3.13961 -0.00000 0.00000 -0.00003 -0.00002 3.13959 D30 -0.92933 0.00000 -0.00000 -0.00000 -0.00000 -0.92934 D31 1.22408 0.00000 -0.00000 0.00001 0.00001 1.22409 D32 -3.00961 0.00000 -0.00000 0.00001 0.00001 -3.00960 D33 -2.99534 -0.00001 0.00001 -0.00004 -0.00004 -2.99538 D34 -0.84194 -0.00000 0.00001 -0.00002 -0.00002 -0.84196 D35 1.20756 -0.00000 0.00000 -0.00003 -0.00002 1.20754 D36 1.16460 0.00000 0.00000 0.00001 0.00001 1.16461 D37 -2.96518 0.00000 0.00000 0.00003 0.00003 -2.96515 D38 -0.91568 0.00000 -0.00000 0.00003 0.00002 -0.91565 D39 1.29059 0.00000 0.00001 -0.00004 -0.00003 1.29056 D40 -0.78979 -0.00000 0.00001 -0.00006 -0.00005 -0.78985 D41 -2.90109 -0.00000 0.00001 -0.00007 -0.00006 -2.90115 D42 -2.94487 0.00000 0.00000 -0.00001 -0.00001 -2.94488 D43 1.25793 0.00000 -0.00000 -0.00003 -0.00003 1.25789 D44 -0.85337 0.00000 0.00000 -0.00004 -0.00004 -0.85341 D45 -0.83201 0.00000 -0.00000 -0.00005 -0.00005 -0.83205 D46 -2.91239 -0.00000 -0.00000 -0.00007 -0.00007 -2.91246 D47 1.25950 -0.00000 -0.00000 -0.00007 -0.00007 1.25942 D48 -3.04266 -0.00000 0.00000 -0.00005 -0.00005 -3.04271 D49 0.10021 -0.00000 0.00001 -0.00008 -0.00007 0.10014 D50 1.18220 -0.00000 0.00001 -0.00007 -0.00006 1.18214 D51 -1.95812 -0.00000 0.00002 -0.00010 -0.00008 -1.95820 D52 -0.93667 0.00000 0.00001 -0.00004 -0.00002 -0.93669 D53 2.20620 0.00000 0.00002 -0.00006 -0.00004 2.20615 D54 1.10587 0.00000 -0.00003 0.00005 0.00002 1.10589 D55 -0.99531 0.00000 -0.00003 0.00006 0.00003 -0.99529 D56 -3.08758 0.00000 -0.00003 0.00006 0.00003 -3.08755 D57 -1.06332 -0.00000 -0.00002 0.00003 0.00001 -1.06331 D58 3.11868 -0.00000 -0.00002 0.00004 0.00001 3.11869 D59 1.02641 -0.00000 -0.00002 0.00004 0.00001 1.02643 D60 -3.12914 0.00000 -0.00003 0.00004 0.00002 -3.12912 D61 1.05287 0.00000 -0.00003 0.00005 0.00002 1.05289 D62 -1.03940 0.00000 -0.00003 0.00005 0.00002 -1.03938 D63 1.86175 0.00000 -0.00002 0.00007 0.00005 1.86179 D64 -1.28324 0.00000 -0.00002 0.00005 0.00003 -1.28322 D65 -2.25672 0.00000 -0.00002 0.00008 0.00005 -2.25666 D66 0.88148 -0.00000 -0.00002 0.00006 0.00003 0.88152 D67 -0.17312 0.00000 -0.00002 0.00006 0.00004 -0.17308 D68 2.96508 -0.00000 -0.00002 0.00004 0.00002 2.96510 D69 0.00762 -0.00000 0.00000 -0.00002 -0.00002 0.00760 D70 3.14045 -0.00000 0.00000 -0.00002 -0.00002 3.14044 D71 -3.13519 0.00000 -0.00001 0.00000 -0.00000 -3.13519 D72 -0.00236 0.00000 -0.00001 0.00001 0.00000 -0.00236 D73 3.14045 0.00000 -0.00001 0.00002 0.00001 3.14047 D74 0.00764 0.00000 -0.00000 0.00002 0.00001 0.00766 D75 0.00007 -0.00000 0.00000 -0.00001 -0.00000 0.00006 D76 -3.13274 -0.00000 0.00000 -0.00001 -0.00001 -3.13275 D77 3.13597 -0.00000 0.00000 -0.00000 0.00000 3.13597 D78 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D79 0.00302 -0.00000 0.00000 -0.00001 -0.00000 0.00302 D80 -3.13696 -0.00000 0.00000 -0.00001 -0.00000 -3.13697 D81 0.00138 0.00000 0.00000 0.00000 0.00001 0.00139 D82 -3.13966 -0.00000 -0.00000 -0.00000 -0.00000 -3.13966 D83 3.13405 0.00000 -0.00000 0.00001 0.00001 3.13406 D84 -0.00700 0.00000 -0.00000 0.00000 0.00000 -0.00700 D85 0.00518 -0.00000 0.00001 -0.00002 -0.00001 0.00517 D86 -3.12655 -0.00000 -0.00002 -0.00002 -0.00004 -3.12659 D87 3.13883 0.00000 0.00001 0.00001 0.00003 3.13886 D88 0.00710 0.00000 -0.00001 0.00001 -0.00001 0.00710 D89 -2.95611 -0.00000 -0.00019 -0.00011 -0.00030 -2.95642 D90 0.18555 -0.00000 -0.00019 -0.00011 -0.00030 0.18525 D91 0.19372 -0.00000 -0.00020 -0.00014 -0.00034 0.19338 D92 -2.94780 -0.00000 -0.00020 -0.00014 -0.00034 -2.94814 D93 3.14105 -0.00000 0.00000 -0.00001 -0.00000 3.14105 D94 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00141 D95 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D96 3.13855 0.00000 0.00000 0.00001 0.00001 3.13856 D97 3.14002 0.00000 -0.00001 0.00001 0.00000 3.14003 D98 -0.00068 -0.00000 -0.00000 -0.00000 -0.00001 -0.00069 D99 -0.00211 0.00000 -0.00000 0.00001 0.00001 -0.00210 D100 3.14037 0.00000 -0.00000 0.00000 0.00000 3.14037 D101 -3.13345 -0.00000 -0.00000 -0.00001 -0.00001 -3.13346 D102 0.02114 -0.00000 -0.00002 -0.00001 -0.00003 0.02111 D103 0.00807 -0.00000 -0.00001 -0.00001 -0.00001 0.00806 D104 -3.12052 -0.00000 -0.00002 -0.00001 -0.00003 -3.12056 D105 3.13517 0.00000 0.00000 0.00001 0.00001 3.13518 D106 -0.00353 0.00000 0.00000 0.00000 0.00001 -0.00352 D107 -0.00636 0.00000 0.00001 0.00001 0.00001 -0.00634 D108 3.13814 -0.00000 0.00001 0.00000 0.00001 3.13815 D109 -0.00446 0.00000 0.00000 0.00001 0.00001 -0.00445 D110 -3.13946 -0.00000 -0.00000 -0.00000 -0.00001 -3.13947 D111 3.12431 0.00000 0.00002 0.00001 0.00003 3.12434 D112 -0.01070 -0.00000 0.00001 0.00000 0.00001 -0.01068 D113 0.00106 -0.00000 0.00000 -0.00001 -0.00001 0.00106 D114 -3.13881 0.00000 -0.00000 0.00000 -0.00000 -3.13881 D115 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00016 D117 -0.00095 -0.00000 0.00000 -0.00001 -0.00000 -0.00096 D118 -3.13939 -0.00000 0.00000 -0.00002 -0.00001 -3.13941 D119 3.13409 0.00000 0.00001 0.00000 0.00001 3.13410 D120 -0.00435 -0.00000 0.00001 -0.00001 0.00000 -0.00435 D121 0.00264 0.00000 -0.00001 0.00001 0.00000 0.00264 D122 3.14108 0.00000 -0.00000 0.00002 0.00001 3.14109 D123 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D124 -0.00222 0.00000 -0.00000 0.00001 0.00001 -0.00221 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001133 0.000006 NO RMS Displacement 0.000184 0.000004 NO Predicted change in Energy=-4.541505D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758177 -1.549798 2.613302 2 9 0 -3.555801 -0.924713 1.740158 3 9 0 -6.938405 -0.987164 -1.492201 4 8 0 -0.783338 0.307281 -1.221290 5 7 0 -2.204461 2.004741 0.784757 6 7 0 1.569345 -1.036757 0.238679 7 7 0 -1.995378 2.742630 -0.325093 8 7 0 -3.830478 3.466274 0.764926 9 7 0 8.697193 0.779434 -1.731651 10 6 0 -1.506728 -0.179251 -0.116331 11 6 0 -0.867496 -1.537531 0.291431 12 6 0 -1.388256 0.834271 1.047371 13 6 0 -2.976193 -0.397461 -0.489825 14 6 0 -0.783611 -2.491077 -0.903103 15 6 0 0.498882 -1.349063 0.899854 16 6 0 -3.934703 -0.764610 0.452882 17 6 0 -3.419973 -0.237407 -1.803164 18 6 0 2.669341 -0.932380 1.066555 19 6 0 -5.270042 -0.968887 0.152334 20 6 0 -4.751630 -0.433352 -2.158526 21 6 0 -3.307295 2.438621 1.413174 22 6 0 2.416535 -1.173093 2.389654 23 6 0 -5.651544 -0.795824 -1.169548 24 6 0 3.974141 -0.574147 0.479264 25 6 0 -2.994240 3.607993 -0.292490 26 6 0 5.158409 -0.667132 1.222718 27 6 0 4.034490 -0.131476 -0.848452 28 6 0 6.375717 -0.317835 0.660115 29 6 0 5.247324 0.218830 -1.422460 30 6 0 6.421287 0.127305 -0.666693 31 6 0 7.681973 0.488513 -1.256478 32 1 0 -1.519285 -1.969001 1.058250 33 1 0 -0.344017 1.144695 1.132507 34 1 0 -1.719470 0.407520 1.993945 35 1 0 -0.125641 -2.073340 -1.665821 36 1 0 -1.773780 -2.651286 -1.335671 37 1 0 -0.383380 -3.455155 -0.582366 38 1 0 -1.026967 1.241951 -1.341477 39 1 0 -2.694707 0.039691 -2.559124 40 1 0 -5.980397 -1.249613 0.919659 41 1 0 -5.092988 -0.310123 -3.179124 42 1 0 -3.675261 1.985629 2.323317 43 1 0 3.095879 -1.142590 3.228584 44 1 0 -3.115832 4.364688 -1.054151 45 1 0 5.135715 -1.026094 2.245834 46 1 0 3.117591 -0.063677 -1.421828 47 1 0 7.289964 -0.392999 1.237839 48 1 0 5.290935 0.563583 -2.449462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445618 0.000000 3 F 8.741229 4.679108 0.000000 4 O 4.530905 4.239638 6.295541 0.000000 5 N 4.975495 3.364611 6.045350 2.987505 0.000000 6 N 2.561257 5.341733 8.682178 3.077834 4.877553 7 N 5.885675 4.488828 6.301350 2.864111 1.349060 8 N 7.045086 4.506361 5.881066 4.817609 2.186413 9 N 9.345154 12.848868 15.736903 9.505990 11.255210 10 C 3.802511 2.863732 5.661170 1.407459 2.463456 11 C 2.834440 3.114697 6.351392 2.387203 3.818185 12 C 3.569748 2.876148 6.369552 2.406339 1.450916 13 C 4.990270 2.363633 4.129362 2.416675 2.826784 14 C 3.953254 4.138280 6.363197 2.816390 5.008001 15 C 1.744544 4.162527 7.820878 2.981076 4.309212 16 C 5.225616 1.351399 3.585401 3.725978 3.282253 17 C 6.219685 3.611920 3.610844 2.754471 3.633460 18 C 2.534990 6.261484 9.942787 4.323422 5.697371 19 C 6.537067 2.337041 2.342704 4.862712 4.317431 20 C 7.373925 4.107454 2.352165 4.144188 4.592961 21 C 5.820297 3.388316 5.775999 4.225325 1.341418 22 C 1.715248 6.012681 10.130067 5.046742 5.833346 23 C 7.480839 3.588195 1.340420 4.991888 4.852304 24 C 3.981009 7.642825 11.096888 5.128587 6.702173 25 C 7.009071 4.999243 6.173428 4.079885 2.086775 26 C 4.698390 8.733358 12.401860 6.498232 7.844908 27 C 4.972887 8.058699 11.025019 4.852111 6.793770 28 C 6.073666 10.008488 13.503566 7.428493 8.889845 29 C 6.290299 9.423632 12.245459 6.034664 7.974358 30 C 6.755875 10.317071 13.431488 7.228180 8.946229 31 C 8.189558 11.715998 14.696552 8.467324 10.208192 32 H 2.789400 2.388082 6.069239 3.304449 4.041645 33 H 3.266172 3.868752 7.410794 2.536656 2.078909 34 H 3.217675 2.282841 6.429280 3.350243 2.061181 35 H 4.400696 4.968504 6.900991 2.509488 5.192068 36 H 4.818554 3.951882 5.428366 3.122047 5.134227 37 H 3.891764 4.675629 7.063082 3.837201 5.915727 38 H 5.159543 4.537169 6.319554 0.973349 2.547394 39 H 6.418947 4.489475 4.494633 2.348348 3.909387 40 H 6.954633 2.580202 2.608395 5.832410 4.986653 41 H 8.326172 5.190376 2.590301 4.773614 5.423517 42 H 5.677914 2.970595 5.834705 4.872813 2.128564 43 H 2.451376 6.819658 11.090393 6.078802 6.631108 44 H 7.964880 5.998291 6.591379 4.683056 3.127544 45 H 4.424040 8.706803 12.639572 6.988134 8.074583 46 H 4.904861 7.434628 10.098556 3.923655 6.121406 47 H 6.774534 10.870403 14.500091 8.468524 9.802987 48 H 7.116449 9.901145 12.364381 6.202490 8.289636 6 7 8 9 10 6 N 0.000000 7 N 5.225787 0.000000 8 N 7.050696 2.253752 0.000000 9 N 7.614917 10.961916 13.053526 0.000000 10 C 3.213032 2.969806 4.412061 10.375372 0.000000 11 C 2.488323 4.469004 5.834512 10.047112 1.555574 12 C 3.591953 2.427774 3.601620 10.461465 1.547729 13 C 4.647723 3.293829 4.151223 11.798099 1.531809 14 C 2.992510 5.403162 6.896068 10.063219 2.546850 15 C 1.296371 4.946087 6.476807 8.869476 2.534475 16 C 5.514934 4.082519 4.243656 12.912051 2.561584 17 C 5.449897 3.618672 4.525578 12.159967 2.551332 18 C 1.380675 6.099343 7.854094 6.862599 4.405221 19 C 6.840269 4.972597 4.703006 14.201749 3.854638 20 C 6.787151 4.587512 4.960058 13.510141 3.842462 21 C 6.102401 2.198891 1.322882 12.520006 3.526285 22 C 2.315818 6.493667 7.949128 7.761712 4.760218 23 C 7.360869 5.157646 5.022345 14.445886 4.320755 24 C 2.460678 6.876275 8.793105 5.387721 5.527260 25 C 6.533158 1.321984 1.355547 12.114518 4.072708 26 C 3.739831 8.074582 9.904278 4.831546 6.815801 27 C 2.842240 6.700276 8.797984 4.832245 5.589578 28 C 4.878080 8.967291 10.885627 3.509102 7.921806 29 C 4.226513 7.747936 9.886205 3.508771 6.890694 30 C 5.071102 8.820253 10.876440 2.595988 7.953005 31 C 6.475042 9.979962 12.061911 1.158056 9.283215 32 H 3.328725 4.933535 5.913533 10.941382 2.140795 33 H 3.036217 2.721211 4.204790 9.491063 2.159706 34 H 3.997899 3.302545 3.914437 11.069113 2.200643 35 H 2.752200 5.337324 7.093777 9.272812 2.809963 36 H 4.032588 5.492240 6.787272 11.025784 2.769307 37 H 3.214950 6.409154 7.848812 10.085108 3.494373 38 H 3.798715 2.054968 4.152617 9.742969 1.936742 39 H 5.212349 3.575729 4.907215 11.445843 2.725155 40 H 7.583379 5.776485 5.185140 15.052511 4.715152 41 H 7.523035 5.201921 5.604520 13.908681 4.717954 42 H 6.402064 3.226319 2.155223 13.075752 3.916775 43 H 3.358726 7.324237 8.676731 7.724818 5.770657 44 H 7.266216 2.101908 2.151026 12.363681 4.910816 45 H 4.092405 8.465543 10.137410 5.635995 7.100635 46 H 2.470068 5.934698 8.094326 5.651440 4.806455 47 H 5.842793 9.924339 11.780572 3.488949 8.902879 48 H 4.861833 7.896299 10.097430 3.487756 7.225201 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521254 2.530154 0.000000 14 C 1.530751 3.902292 3.059647 0.000000 15 C 1.507544 2.889636 3.861722 2.489907 0.000000 16 C 3.167212 3.065001 1.393642 3.840412 4.494224 17 C 3.548632 3.660863 1.395499 3.583231 4.888713 18 C 3.671000 4.425552 5.880519 4.269891 2.216372 19 C 4.441296 4.372726 2.449620 4.853769 5.829563 20 C 4.723134 4.816319 2.436807 4.642790 6.144924 21 C 4.797990 2.527936 3.431384 6.003003 5.394166 22 C 3.914105 4.506403 6.162347 4.777056 2.434720 23 C 5.056847 5.074206 2.788946 5.161554 6.512775 24 C 4.940126 5.573302 7.019793 5.312416 3.585362 25 C 5.598252 3.473896 4.010353 6.516010 6.180291 26 C 6.159256 6.718913 8.317288 6.569132 4.720219 27 C 5.225495 5.825203 7.024887 5.365147 4.127907 28 C 7.354435 7.858536 9.422681 7.643468 5.971439 29 C 6.588873 7.107022 8.299148 6.632157 5.513541 30 C 7.537641 8.026629 9.413782 7.669574 6.301477 31 C 8.921564 9.364632 10.722370 8.981590 7.721610 32 H 1.094991 2.806354 2.643644 2.158862 2.117170 33 H 2.859332 1.092725 3.455222 4.189963 2.642619 34 H 2.721698 1.089873 2.897665 4.203640 3.033761 35 H 2.160619 4.172506 3.509584 1.090490 2.738119 36 H 2.170083 4.239885 2.690906 1.092344 3.443595 37 H 2.162214 4.697338 4.010078 1.092017 2.722313 38 H 3.227590 2.450169 2.685603 3.766549 3.750351 39 H 3.735237 3.917267 2.133620 3.577636 4.908378 40 H 5.159391 5.044466 3.426083 5.645376 6.480072 41 H 5.604112 5.735673 3.423563 5.339248 6.999034 42 H 4.942141 2.860779 3.752544 6.229954 5.529004 43 H 4.948858 5.364060 7.159040 5.825779 3.494283 44 H 6.457693 4.456990 4.797503 7.243175 7.037844 45 H 6.334020 6.889083 8.583825 6.862973 4.839028 46 H 4.581313 5.215929 6.173674 4.623930 3.728279 47 H 8.291550 8.766640 10.410515 8.612095 6.866374 48 H 7.060697 7.544051 8.550391 6.972968 6.151414 16 17 18 19 20 16 C 0.000000 17 C 2.373317 0.000000 18 C 6.634617 6.767423 0.000000 19 C 1.383903 2.789586 7.991929 0.000000 20 C 2.756185 1.392116 8.106848 2.428090 0.000000 21 C 3.402424 4.185529 6.870514 4.129552 4.805348 22 C 6.652531 7.247073 1.368373 8.008169 8.521488 23 C 2.362371 2.386044 8.617188 1.386675 1.385391 24 C 7.911182 7.745696 1.475041 9.258381 9.116844 25 C 4.534282 4.153370 7.384995 5.130787 4.785706 26 C 9.126163 9.106551 2.508028 10.487582 10.473603 27 C 8.099529 7.516097 2.484418 9.395592 8.888382 28 C 10.322176 10.100978 3.778899 11.674990 11.479370 29 C 9.423040 8.687642 3.763838 10.700730 10.047200 30 C 10.454448 9.913374 4.266636 11.771135 11.286008 31 C 11.808447 11.139077 5.704552 13.109671 12.500321 32 H 2.766094 3.846911 4.315001 3.986112 4.811853 33 H 4.123150 4.471005 3.660453 5.449192 5.722604 34 H 2.942112 4.210188 4.681564 4.229963 5.209998 35 H 4.550894 3.773876 4.071804 5.566899 4.932757 36 H 3.380541 2.958938 5.335414 4.155535 3.803145 37 H 4.574130 4.589678 4.289806 5.531797 5.540504 38 H 3.962441 2.850988 4.918234 5.012281 4.165012 39 H 3.355097 1.083637 6.547021 3.873188 2.148298 40 H 2.153594 3.872221 8.656799 1.082681 3.413410 41 H 3.839226 2.167379 8.869428 3.400579 1.083204 42 H 3.336114 4.694136 7.095646 3.998207 5.205474 43 H 7.568123 8.282161 2.213706 8.915275 9.545019 44 H 5.408457 4.672558 8.125549 5.877351 5.188128 45 H 9.249623 9.498221 2.735413 10.614414 10.840172 46 H 7.330805 6.550981 2.673504 8.581945 7.912271 47 H 11.258215 11.134391 4.655151 12.619973 12.511472 48 H 9.762177 8.771499 4.633901 10.984172 10.096120 21 22 23 24 25 21 C 0.000000 22 C 6.838144 0.000000 23 C 4.756847 8.826333 0.000000 24 C 7.935255 2.536624 9.768395 0.000000 25 C 2.091585 7.702543 5.217672 8.163593 0.000000 26 C 9.019431 3.022517 11.072244 1.401378 9.329430 27 C 8.100751 3.766706 9.714099 1.400868 7.980963 28 C 10.095834 4.404303 12.175021 2.421976 10.203709 29 C 9.281692 4.948033 10.948918 2.422058 8.982574 30 C 10.213390 5.202915 12.118509 2.791733 10.045266 31 C 11.475800 6.616650 13.395513 4.229665 11.164317 32 H 4.769705 4.230459 4.838904 5.697242 5.924767 33 H 3.245618 3.817486 6.102042 4.693360 3.888720 34 H 2.642698 4.445386 5.188153 5.972867 4.134714 35 H 6.321465 4.870317 5.693324 4.863865 6.510948 36 H 5.984561 5.798434 4.302021 6.375507 6.461913 37 H 6.875176 4.677632 5.930461 5.330596 7.535826 38 H 3.770944 5.622409 5.056559 5.623557 3.250953 39 H 4.680735 7.217066 3.372223 7.354056 4.237940 40 H 4.581713 8.524975 2.163066 9.987143 5.829474 41 H 5.642118 9.388767 2.141562 9.780918 5.299909 42 H 1.081185 6.862354 4.882856 8.274439 3.152508 43 H 7.557872 1.079927 9.797001 2.941638 8.488555 44 H 3.135935 8.551836 5.751003 8.775602 1.080509 45 H 9.164168 2.726945 11.317368 2.162008 9.696083 46 H 7.455058 4.031089 8.803262 2.146721 7.218798 47 H 10.970447 5.068090 13.169678 3.406308 11.140678 48 H 9.610686 5.890268 11.100631 3.406731 9.086533 26 27 28 29 30 26 C 0.000000 27 C 2.416582 0.000000 28 C 1.385773 2.791388 0.000000 29 C 2.791022 1.386783 2.428663 0.000000 30 C 2.407460 2.407655 1.400231 1.399196 0.000000 31 C 3.721600 3.722232 2.455572 2.455157 1.437932 32 H 6.805403 6.152757 8.075636 7.531767 8.391818 33 H 5.793751 4.972337 6.893255 6.216765 7.074004 34 H 7.003920 6.440326 8.236340 7.761678 8.569098 35 H 6.184033 4.663220 7.124565 5.846539 6.978779 36 H 7.650978 6.350026 8.708757 7.585578 8.679125 37 H 6.460869 5.534909 7.554597 6.775600 7.690554 38 H 6.962656 5.267611 7.825537 6.357677 7.561366 39 H 8.744905 6.945343 9.631402 8.024958 9.310763 40 H 11.158142 10.231051 12.393914 11.563025 12.578321 41 H 11.162205 9.422038 12.094255 10.501796 11.793311 42 H 9.288821 8.601309 10.444823 9.836918 10.692699 43 H 2.916091 4.304134 4.246715 5.302301 5.276756 44 H 9.948187 8.448959 10.721671 9.341636 10.443284 45 H 1.084497 3.404063 2.133949 3.875394 3.386125 46 H 3.394514 1.083541 3.874850 2.148388 3.394276 47 H 2.149163 3.875451 1.084096 3.409385 2.156980 48 H 3.875195 2.150580 3.409270 1.084200 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801045 0.000000 33 H 8.399663 3.328945 0.000000 34 H 9.947812 2.561924 1.782519 0.000000 35 H 8.227363 3.061649 4.270138 4.699878 0.000000 36 H 9.963728 2.502226 4.748221 4.521680 1.777465 37 H 9.003159 2.488082 4.909273 4.831436 1.774744 38 H 8.741884 4.038722 2.568361 3.507261 3.450904 39 H 10.467752 4.301378 4.513859 4.670849 3.444269 40 H 13.943350 4.520868 6.127544 4.696347 6.453015 41 H 12.943494 5.786067 6.577187 6.217418 5.483936 42 H 12.001794 4.678432 3.636260 2.534567 6.707328 43 H 6.618802 5.166531 4.632288 5.207184 5.932933 44 H 11.474244 6.864898 4.778367 5.186512 7.124857 45 H 4.587337 6.825573 5.998273 7.008014 6.639250 46 H 4.600635 5.593002 4.468503 5.940261 3.823197 47 H 2.674389 8.950916 7.788020 9.076477 8.139164 48 H 2.673184 8.068278 6.702303 8.301446 6.075092 36 37 38 39 40 36 H 0.000000 37 H 1.773946 0.000000 38 H 3.964222 4.801380 0.000000 39 H 3.096175 4.632898 2.389446 0.000000 40 H 4.974618 6.200571 5.988079 4.955804 0.000000 41 H 4.460550 6.230151 4.724236 2.501704 4.297692 42 H 6.205224 6.991538 4.582274 5.346625 4.213157 43 H 6.842673 5.654781 6.600709 8.272016 9.365969 44 H 7.148724 8.296916 3.767944 4.598684 6.604698 45 H 7.950443 6.660290 7.482745 9.248731 11.197171 46 H 5.534316 4.946071 4.346089 5.923423 9.469023 47 H 9.688873 8.459915 8.859869 10.691015 13.301785 48 H 7.841308 7.199594 6.450093 8.003559 11.903006 41 42 43 44 45 41 H 0.000000 42 H 6.128400 0.000000 43 H 10.431169 7.513561 0.000000 44 H 5.502592 4.168954 9.341162 0.000000 45 H 11.600395 9.311808 2.267222 10.394155 0.000000 46 H 8.400145 8.023005 4.773978 7.655140 4.295441 47 H 13.147393 11.272635 4.702690 11.669165 2.461230 48 H 10.446129 10.256427 6.322144 9.331078 4.959534 46 47 48 46 H 0.000000 47 H 4.958929 0.000000 48 H 2.484534 4.302018 0.000000 Symmetry turned off 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 0.0617341 0.0598190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6309632537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000007 -0.000018 -0.000001 Rot= 1.000000 -0.000005 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2451 675. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255286 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 -0.000004447 -0.000003171 -0.000010923 2 9 0.000000835 -0.000001666 -0.000001590 3 9 -0.000004232 0.000000164 0.000000152 4 8 -0.000001805 0.000000007 -0.000005988 5 7 -0.000003821 -0.000002792 0.000004554 6 7 0.000004998 0.000000500 0.000002786 7 7 0.000006686 0.000001075 0.000004290 8 7 0.000000968 -0.000000281 -0.000000170 9 7 -0.000004635 0.000001310 0.000001454 10 6 0.000006036 -0.000004936 0.000006349 11 6 -0.000001198 0.000007946 -0.000000539 12 6 -0.000001273 -0.000000809 -0.000000240 13 6 -0.000005878 0.000000690 -0.000008959 14 6 0.000000423 -0.000003209 -0.000003962 15 6 0.000003812 -0.000001639 0.000005598 16 6 0.000000694 -0.000002068 0.000008857 17 6 0.000002541 0.000002344 0.000003217 18 6 -0.000008811 -0.000000637 -0.000007295 19 6 -0.000001584 -0.000000221 -0.000003325 20 6 -0.000006725 0.000000584 0.000000024 21 6 0.000009609 -0.000003397 0.000002685 22 6 0.000005323 -0.000004781 0.000003615 23 6 0.000007829 0.000003633 0.000000538 24 6 0.000001696 -0.000000409 -0.000001507 25 6 -0.000009837 0.000000549 0.000010740 26 6 0.000005665 0.000001403 -0.000003937 27 6 -0.000001185 0.000002056 -0.000005638 28 6 -0.000007496 -0.000003074 0.000001605 29 6 0.000001077 0.000000392 0.000003471 30 6 0.000001213 0.000002522 -0.000004276 31 6 0.000003099 0.000004047 -0.000005099 32 1 0.000000211 -0.000002845 0.000000015 33 1 -0.000000699 -0.000000974 0.000002376 34 1 -0.000000883 -0.000004136 0.000001211 35 1 0.000000053 0.000002671 -0.000002249 36 1 -0.000000208 0.000001855 -0.000002785 37 1 -0.000000521 0.000001023 -0.000004852 38 1 0.000000969 0.000002817 0.000002965 39 1 0.000000435 0.000003283 0.000002085 40 1 0.000001412 -0.000001913 0.000001768 41 1 -0.000000278 0.000003866 0.000000857 42 1 -0.000002045 -0.000001500 0.000003287 43 1 0.000001695 -0.000003439 -0.000002567 44 1 -0.000001023 0.000001274 0.000006490 45 1 0.000000894 -0.000002763 -0.000000919 46 1 0.000000894 0.000002063 -0.000001133 47 1 0.000001200 -0.000001273 -0.000000854 48 1 -0.000001684 0.000003859 -0.000002184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010923 RMS 0.000003739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007449 RMS 0.000001667 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= -5.76D-09 DEPred=-4.54D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.99D-04 DXMaxT set to 1.64D-01 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00162 0.00310 0.00438 0.00519 0.00742 Eigenvalues --- 0.00914 0.00992 0.01321 0.01394 0.01521 Eigenvalues --- 0.01721 0.01765 0.01797 0.02033 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02177 0.02182 Eigenvalues --- 0.02185 0.02198 0.02204 0.02209 0.02213 Eigenvalues --- 0.02237 0.02252 0.02273 0.02280 0.02294 Eigenvalues --- 0.02410 0.02490 0.02511 0.02562 0.02792 Eigenvalues --- 0.03926 0.04615 0.04896 0.05129 0.05518 Eigenvalues --- 0.05649 0.05712 0.05811 0.06701 0.07031 Eigenvalues --- 0.07305 0.07839 0.08478 0.09248 0.12432 Eigenvalues --- 0.14759 0.15823 0.15943 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16003 0.16010 Eigenvalues --- 0.16016 0.16044 0.16100 0.16479 0.17001 Eigenvalues --- 0.17340 0.19330 0.20343 0.21998 0.22338 Eigenvalues --- 0.22693 0.23305 0.23635 0.23906 0.24107 Eigenvalues --- 0.24279 0.24385 0.24813 0.24941 0.25013 Eigenvalues --- 0.25148 0.25396 0.25817 0.25986 0.27024 Eigenvalues --- 0.28070 0.29254 0.29337 0.30242 0.31287 Eigenvalues --- 0.31613 0.33302 0.33648 0.34042 0.34505 Eigenvalues --- 0.34546 0.34591 0.34605 0.34876 0.35298 Eigenvalues --- 0.35442 0.35479 0.35501 0.35552 0.35610 Eigenvalues --- 0.35686 0.35887 0.35960 0.36180 0.36329 Eigenvalues --- 0.37076 0.39587 0.39872 0.41895 0.42580 Eigenvalues --- 0.43048 0.43787 0.45206 0.45826 0.46669 Eigenvalues --- 0.46755 0.47212 0.47430 0.47573 0.47768 Eigenvalues --- 0.48090 0.49328 0.49957 0.51532 0.52880 Eigenvalues --- 0.53235 0.54357 0.55826 0.56722 0.61759 Eigenvalues --- 0.63354 0.65407 1.29850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.08826205D-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: 2.24181 -1.24181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025295 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29671 -0.00001 0.00001 -0.00002 -0.00001 3.29670 R2 3.24135 0.00000 -0.00001 0.00001 0.00000 3.24135 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53303 0.00000 0.00001 0.00000 0.00001 2.53304 R5 2.65971 0.00000 -0.00000 0.00000 0.00000 2.65971 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00001 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74184 R9 2.53491 -0.00000 -0.00000 -0.00001 -0.00001 2.53490 R10 2.44979 -0.00000 -0.00001 0.00000 -0.00001 2.44978 R11 2.60910 -0.00001 0.00001 -0.00001 -0.00000 2.60910 R12 2.49819 0.00001 -0.00000 0.00001 0.00000 2.49819 R13 2.49988 0.00000 -0.00001 0.00001 -0.00000 2.49988 R14 2.56161 -0.00001 0.00000 -0.00001 -0.00001 2.56161 R15 2.18841 -0.00001 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93961 -0.00000 -0.00001 0.00000 -0.00001 2.93960 R17 2.92478 0.00000 -0.00001 0.00000 -0.00001 2.92477 R18 2.89470 0.00000 -0.00000 0.00001 0.00001 2.89471 R19 2.89270 0.00000 0.00000 0.00001 0.00001 2.89271 R20 2.84884 0.00000 -0.00001 0.00000 -0.00000 2.84884 R21 2.06923 0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63360 0.00000 -0.00001 0.00001 -0.00000 2.63360 R25 2.63711 -0.00000 0.00001 -0.00001 -0.00000 2.63711 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61520 -0.00000 0.00001 -0.00000 0.00001 2.61521 R30 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58585 0.00000 -0.00000 0.00001 0.00000 2.58585 R33 2.78742 0.00000 -0.00000 0.00001 0.00000 2.78743 R34 2.62044 0.00000 -0.00001 0.00000 -0.00001 2.62043 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00001 -0.00000 0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64822 0.00000 -0.00000 0.00000 0.00000 2.64822 R41 2.64726 0.00000 -0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 -0.00000 2.04187 R43 2.61873 -0.00001 -0.00000 -0.00001 -0.00001 2.61872 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64605 0.00000 -0.00000 0.00001 0.00000 2.64605 R48 2.04864 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64410 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R51 2.71730 0.00000 0.00001 -0.00000 0.00000 2.71730 A1 1.56116 0.00000 -0.00000 0.00000 0.00000 1.56116 A2 1.87574 0.00000 0.00002 -0.00000 0.00001 1.87575 A3 2.09782 0.00000 -0.00001 0.00001 0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A5 2.26351 -0.00000 0.00001 -0.00000 0.00001 2.26352 A6 1.95009 0.00000 0.00001 -0.00000 0.00000 1.95010 A7 1.79328 -0.00000 -0.00001 0.00001 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00002 0.00001 -0.00001 1.79208 A9 1.87174 -0.00000 0.00001 -0.00000 0.00001 1.87175 A10 1.90135 0.00000 0.00004 -0.00000 0.00003 1.90139 A11 1.92930 -0.00000 0.00001 -0.00003 -0.00001 1.92928 A12 1.92117 -0.00000 -0.00002 0.00002 0.00000 1.92117 A13 1.91106 0.00000 -0.00001 0.00002 0.00001 1.91107 A14 1.92841 -0.00000 -0.00003 -0.00000 -0.00004 1.92837 A15 1.94109 -0.00000 -0.00001 -0.00000 -0.00001 1.94108 A16 1.94882 0.00000 0.00001 0.00001 0.00002 1.94884 A17 1.85775 0.00000 0.00000 0.00001 0.00001 1.85776 A18 1.92106 -0.00000 0.00001 -0.00001 0.00000 1.92107 A19 1.91096 0.00000 -0.00001 0.00000 -0.00001 1.91095 A20 1.88193 -0.00000 -0.00001 -0.00001 -0.00002 1.88191 A21 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A22 1.89918 -0.00000 0.00001 -0.00001 -0.00001 1.89917 A23 1.87771 -0.00000 -0.00001 0.00001 -0.00000 1.87771 A24 1.89416 0.00000 0.00003 0.00000 0.00004 1.89420 A25 1.95341 -0.00000 -0.00003 -0.00000 -0.00003 1.95338 A26 1.91132 0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13220 -0.00001 -0.00001 0.00000 -0.00000 2.13220 A28 2.11554 0.00000 0.00001 -0.00001 -0.00000 2.11553 A29 2.03544 0.00000 -0.00000 0.00001 0.00001 2.03545 A30 1.91797 -0.00000 0.00001 -0.00001 -0.00000 1.91797 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91860 0.00000 0.00001 0.00000 0.00001 1.91861 A33 1.90302 0.00000 -0.00001 0.00000 -0.00001 1.90301 A34 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A35 1.89552 -0.00000 -0.00000 0.00000 -0.00000 1.89552 A36 1.98878 0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11381 -0.00000 -0.00002 -0.00000 -0.00003 2.11379 A38 2.18059 0.00000 0.00003 -0.00000 0.00002 2.18061 A39 2.07455 0.00000 -0.00000 0.00001 0.00001 2.07456 A40 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15991 -0.00000 0.00000 -0.00001 -0.00001 2.15990 A42 2.12738 -0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06352 -0.00000 0.00000 -0.00001 -0.00001 2.06352 A44 2.09224 0.00000 -0.00000 0.00001 0.00001 2.09225 A45 2.00346 0.00000 -0.00001 0.00001 -0.00000 2.00345 A46 2.07645 0.00000 -0.00001 -0.00000 -0.00001 2.07644 A47 2.20325 -0.00000 0.00002 -0.00001 0.00001 2.20326 A48 2.04212 0.00000 -0.00000 0.00000 0.00000 2.04213 A49 2.11465 -0.00000 -0.00001 -0.00001 -0.00002 2.11463 A50 2.12641 0.00000 0.00001 0.00000 0.00002 2.12643 A51 2.06686 -0.00000 -0.00000 -0.00001 -0.00001 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09170 0.00000 0.00000 0.00001 0.00001 2.09170 A54 1.92500 0.00000 0.00001 0.00000 0.00001 1.92501 A55 2.13963 0.00000 -0.00000 0.00001 0.00001 2.13963 A56 2.21853 -0.00000 -0.00000 -0.00001 -0.00002 2.21851 A57 1.92126 -0.00000 0.00001 -0.00001 -0.00000 1.92125 A58 2.10960 0.00000 -0.00001 0.00001 -0.00000 2.10960 A59 2.25228 0.00000 0.00000 0.00000 0.00001 2.25229 A60 2.06664 -0.00000 0.00001 -0.00001 -0.00000 2.06664 A61 2.08189 -0.00000 -0.00001 0.00000 -0.00001 2.08189 A62 2.13465 0.00000 0.00000 0.00001 0.00001 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08543 0.00000 0.00001 0.00000 0.00001 2.08543 A65 2.07988 -0.00000 -0.00001 0.00000 -0.00001 2.07987 A66 2.00085 0.00000 0.00001 -0.00001 0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00001 2.12477 A68 2.15756 -0.00000 -0.00002 0.00001 -0.00001 2.15755 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09991 0.00000 0.00001 0.00000 0.00001 2.09992 A71 2.07695 -0.00000 -0.00001 -0.00000 -0.00001 2.07694 A72 2.10575 -0.00000 0.00001 -0.00000 0.00000 2.10575 A73 2.07699 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1.05289 0.00000 0.00003 0.00003 0.00005 1.05294 D62 -1.03938 0.00000 0.00003 0.00002 0.00005 -1.03933 D63 1.86179 0.00000 0.00006 0.00002 0.00008 1.86187 D64 -1.28322 0.00000 0.00003 0.00003 0.00006 -1.28316 D65 -2.25666 0.00000 0.00007 0.00002 0.00009 -2.25657 D66 0.88152 -0.00000 0.00004 0.00002 0.00006 0.88158 D67 -0.17308 0.00000 0.00005 0.00001 0.00006 -0.17301 D68 2.96510 -0.00000 0.00003 0.00001 0.00004 2.96514 D69 0.00760 -0.00000 -0.00003 -0.00000 -0.00003 0.00757 D70 3.14044 -0.00000 -0.00002 -0.00000 -0.00002 3.14041 D71 -3.13519 0.00000 -0.00000 0.00002 0.00001 -3.13518 D72 -0.00236 0.00000 0.00000 0.00002 0.00002 -0.00234 D73 3.14047 0.00000 0.00002 0.00001 0.00002 3.14049 D74 0.00766 0.00000 0.00001 0.00000 0.00002 0.00768 D75 0.00006 -0.00000 -0.00001 -0.00001 -0.00002 0.00005 D76 -3.13275 -0.00000 -0.00001 -0.00001 -0.00002 -3.13277 D77 3.13597 -0.00000 0.00000 -0.00001 -0.00001 3.13596 D78 -0.00401 -0.00000 -0.00000 -0.00001 -0.00001 -0.00402 D79 0.00302 -0.00000 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0.00000 0.00001 0.00001 3.14004 D98 -0.00069 -0.00000 -0.00001 0.00001 -0.00000 -0.00069 D99 -0.00210 0.00000 0.00001 0.00001 0.00002 -0.00208 D100 3.14037 0.00000 0.00000 0.00001 0.00001 3.14038 D101 -3.13346 -0.00000 -0.00001 -0.00001 -0.00002 -3.13348 D102 0.02111 -0.00000 -0.00004 -0.00001 -0.00004 0.02107 D103 0.00806 -0.00000 -0.00002 0.00000 -0.00001 0.00804 D104 -3.12056 -0.00000 -0.00004 0.00001 -0.00004 -3.12059 D105 3.13518 0.00000 0.00001 0.00001 0.00002 3.13519 D106 -0.00352 0.00000 0.00001 0.00000 0.00001 -0.00351 D107 -0.00634 0.00000 0.00002 -0.00000 0.00001 -0.00633 D108 3.13815 -0.00000 0.00001 -0.00001 0.00001 3.13815 D109 -0.00445 0.00000 0.00001 -0.00000 0.00001 -0.00443 D110 -3.13947 -0.00000 -0.00001 0.00000 -0.00001 -3.13947 D111 3.12434 0.00000 0.00004 -0.00000 0.00003 3.12437 D112 -0.01068 -0.00000 0.00002 -0.00000 0.00002 -0.01067 D113 0.00106 -0.00000 -0.00001 0.00000 -0.00000 0.00105 D114 -3.13881 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 -0.00001 0.00000 -0.00001 -0.00096 D118 -3.13941 -0.00000 -0.00002 0.00001 -0.00001 -3.13942 D119 3.13410 0.00000 0.00001 -0.00000 0.00001 3.13411 D120 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D121 0.00264 0.00000 0.00000 -0.00000 0.00000 0.00264 D122 3.14109 0.00000 0.00002 -0.00001 0.00001 3.14110 D123 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D124 -0.00221 0.00000 0.00001 -0.00000 0.00001 -0.00221 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001430 0.000006 NO RMS Displacement 0.000253 0.000004 NO Predicted change in Energy=-2.841290D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758147 -1.550069 2.613160 2 9 0 -3.555667 -0.924907 1.740183 3 9 0 -6.938547 -0.987051 -1.491895 4 8 0 -0.783445 0.307235 -1.221444 5 7 0 -2.204398 2.004713 0.784679 6 7 0 1.569350 -1.036740 0.238618 7 7 0 -1.995231 2.742662 -0.325116 8 7 0 -3.830333 3.466343 0.764882 9 7 0 8.697238 0.779573 -1.731463 10 6 0 -1.506744 -0.179296 -0.116423 11 6 0 -0.867490 -1.537575 0.291295 12 6 0 -1.388233 0.834211 1.047280 13 6 0 -2.976242 -0.397486 -0.489812 14 6 0 -0.783604 -2.491078 -0.903278 15 6 0 0.498883 -1.349133 0.899735 16 6 0 -3.934671 -0.764694 0.452952 17 6 0 -3.420134 -0.237301 -1.803097 18 6 0 2.669331 -0.932438 1.066522 19 6 0 -5.270041 -0.968930 0.152497 20 6 0 -4.751824 -0.433197 -2.158362 21 6 0 -3.307206 2.438642 1.413099 22 6 0 2.416509 -1.173332 2.389588 23 6 0 -5.651653 -0.795745 -1.169333 24 6 0 3.974137 -0.574143 0.479278 25 6 0 -2.994065 3.608061 -0.292508 26 6 0 5.158337 -0.666719 1.222892 27 6 0 4.034571 -0.131834 -0.848557 28 6 0 6.375650 -0.317395 0.660329 29 6 0 5.247415 0.218500 -1.422524 30 6 0 6.421307 0.127377 -0.666601 31 6 0 7.682002 0.488629 -1.256345 32 1 0 -1.519268 -1.969094 1.058099 33 1 0 -0.343990 1.144609 1.132456 34 1 0 -1.719489 0.407441 1.993834 35 1 0 -0.125611 -2.073323 -1.665968 36 1 0 -1.773770 -2.651239 -1.335873 37 1 0 -0.383407 -3.455183 -0.582582 38 1 0 -1.026940 1.241955 -1.341511 39 1 0 -2.694926 0.039865 -2.559088 40 1 0 -5.980319 -1.249716 0.919871 41 1 0 -5.093269 -0.309868 -3.178919 42 1 0 -3.675238 1.985622 2.323202 43 1 0 3.095841 -1.142959 3.228533 44 1 0 -3.115607 4.364802 -1.054131 45 1 0 5.135592 -1.025363 2.246120 46 1 0 3.117733 -0.064341 -1.422066 47 1 0 7.289837 -0.392242 1.238192 48 1 0 5.291083 0.562968 -2.449621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445437 0.000000 3 F 8.741143 4.679110 0.000000 4 O 4.531035 4.239649 6.295522 0.000000 5 N 4.975590 3.364758 6.045296 2.987486 0.000000 6 N 2.561251 5.341630 8.682250 3.077937 4.877479 7 N 5.885754 4.489041 6.301468 2.864111 1.349061 8 N 7.045188 4.506632 5.881050 4.817570 2.186416 9 N 9.345167 12.848785 15.737094 9.506134 11.255115 10 C 3.802549 2.863741 5.661173 1.407460 2.463453 11 C 2.834416 3.114632 6.351423 2.387209 3.818188 12 C 3.569834 2.876175 6.369489 2.406362 1.450918 13 C 4.990245 2.363638 4.129360 2.416666 2.826771 14 C 3.953205 4.138250 6.363324 2.816342 5.007993 15 C 1.744540 4.162415 7.820893 2.981161 4.309206 16 C 5.225501 1.351398 3.585407 3.725971 3.282302 17 C 6.219704 3.611926 3.610845 2.754445 3.633349 18 C 2.534991 6.261348 9.942827 4.323568 5.697326 19 C 6.536945 2.337042 2.342705 4.862701 4.317450 20 C 7.373915 4.107460 2.352166 4.144163 4.592851 21 C 5.820400 3.388536 5.775898 4.225290 1.341413 22 C 1.715248 6.012514 10.130038 5.046913 5.833394 23 C 7.480762 3.588192 1.340426 4.991866 4.852246 24 C 3.981014 7.642700 11.096967 5.128729 6.702094 25 C 7.009159 4.999503 6.173534 4.079855 2.086775 26 C 4.698385 8.733162 12.401906 6.498318 7.844645 27 C 4.972909 8.058676 11.025180 4.852330 6.793897 28 C 6.073662 10.008307 13.503642 7.428585 8.889593 29 C 6.290319 9.423607 12.245646 6.034864 7.974449 30 C 6.755889 10.316973 13.431633 7.228323 8.946139 31 C 8.189574 11.715907 14.696719 8.467462 10.208095 32 H 2.789340 2.387988 6.069223 3.304455 4.041696 33 H 3.266264 3.868734 7.410761 2.536762 2.078906 34 H 3.217777 2.282771 6.429112 3.350258 2.061182 35 H 4.400655 4.968502 6.901187 2.509463 5.192053 36 H 4.818510 3.951898 5.428516 3.121923 5.134206 37 H 3.891706 4.675550 7.063171 3.837181 5.915731 38 H 5.159589 4.537245 6.319666 0.973349 2.547330 39 H 6.419015 4.489476 4.494638 2.348305 3.909223 40 H 6.954450 2.580184 2.608411 5.832395 4.986699 41 H 8.326185 5.190382 2.590304 4.773585 5.423373 42 H 5.678036 2.970756 5.834461 4.872778 2.128564 43 H 2.451374 6.819479 11.090342 6.078998 6.631198 44 H 7.964967 5.998572 6.591573 4.683036 3.127546 45 H 4.424031 8.706552 12.639582 6.988191 8.074195 46 H 4.904904 7.434693 10.098764 3.923966 6.121747 47 H 6.774516 10.870174 14.500141 8.468587 9.802631 48 H 7.116472 9.901172 12.364612 6.202717 8.289847 6 7 8 9 10 6 N 0.000000 7 N 5.225698 0.000000 8 N 7.050623 2.253754 0.000000 9 N 7.614919 10.961771 13.053371 0.000000 10 C 3.213039 2.969850 4.412080 10.375405 0.000000 11 C 2.488334 4.469026 5.834545 10.047127 1.555571 12 C 3.591892 2.427778 3.601628 10.461411 1.547723 13 C 4.647759 3.293939 4.151253 11.798191 1.531813 14 C 2.992561 5.403179 6.896098 10.063270 2.546843 15 C 1.296366 4.946074 6.476813 8.869477 2.534489 16 C 5.514907 4.082691 4.243803 12.912070 2.561584 17 C 5.450014 3.618695 4.525456 12.160175 2.551332 18 C 1.380674 6.099275 7.854036 6.862606 4.405245 19 C 6.840270 4.972767 4.703129 14.201812 3.854640 20 C 6.787270 4.587557 4.959931 13.510379 3.842464 21 C 6.102335 2.198886 1.322882 12.519883 3.526287 22 C 2.315816 6.493695 7.949169 7.761731 4.760263 23 C 7.360930 5.157756 5.022329 14.446047 4.320752 24 C 2.460673 6.876161 8.792999 5.387728 5.527279 25 C 6.533072 1.321986 1.355544 12.114351 4.072739 26 C 3.739857 8.074264 9.903947 4.831542 6.815765 27 C 2.842203 6.700390 8.798112 4.832251 5.589673 28 C 4.878095 8.966978 10.885296 3.509100 7.921777 29 C 4.226486 7.748008 9.886291 3.508778 6.890777 30 C 5.071102 8.820116 10.876302 2.595988 7.953033 31 C 6.475042 9.979814 12.061757 1.158054 9.283243 32 H 3.328723 4.933606 5.913626 10.941381 2.140803 33 H 3.036132 2.721192 4.204777 9.491000 2.159727 34 H 3.997862 3.302548 3.914444 11.069079 2.200615 35 H 2.752245 5.337329 7.093793 9.272862 2.809975 36 H 4.032627 5.492253 6.787299 11.025832 2.769271 37 H 3.215042 6.409177 7.848852 10.085197 3.494370 38 H 3.798682 2.054937 4.152565 9.742972 1.936751 39 H 5.212513 3.575656 4.907002 11.446114 2.725146 40 H 7.583336 5.776678 5.185333 15.052517 4.715144 41 H 7.523191 5.201920 5.604314 13.908993 4.717954 42 H 6.402021 3.226317 2.155215 13.075666 3.916760 43 H 3.358726 7.324307 8.676815 7.724852 5.770716 44 H 7.266133 2.101914 2.151016 12.363493 4.910862 45 H 4.092465 8.465099 10.136927 5.635981 7.100568 46 H 2.470004 5.935062 8.094695 5.651442 4.806631 47 H 5.842815 9.923913 11.780105 3.488951 8.902818 48 H 4.861788 7.896515 10.097664 3.487773 7.225317 11 12 13 14 15 11 C 0.000000 12 C 2.543237 0.000000 13 C 2.521262 2.530119 0.000000 14 C 1.530754 3.902281 3.059696 0.000000 15 C 1.507543 2.889631 3.861731 2.489913 0.000000 16 C 3.167187 3.064975 1.393640 3.840441 4.494173 17 C 3.548687 3.660793 1.395499 3.583361 4.888779 18 C 3.671005 4.425522 5.880548 4.269922 2.216370 19 C 4.441292 4.372686 2.449617 4.853835 5.829529 20 C 4.723190 4.816245 2.436807 4.642939 6.144984 21 C 4.798016 2.527940 3.431359 6.003024 5.394172 22 C 3.914097 4.506448 6.162356 4.777042 2.434718 23 C 5.056872 5.074138 2.788939 5.161670 6.512785 24 C 4.940131 5.573248 7.019837 5.312457 3.585357 25 C 5.598278 3.473899 4.010443 6.516032 6.180283 26 C 6.159291 6.718721 8.317284 6.569288 4.720236 27 C 5.225473 5.825310 7.025010 5.365056 4.127884 28 C 7.354462 7.858359 9.422692 7.643604 5.971448 29 C 6.588858 7.107100 8.299273 6.632090 5.513522 30 C 7.537652 8.026576 9.413855 7.669619 6.301476 31 C 8.921576 9.364576 10.722450 8.981636 7.721609 32 H 1.094993 2.806386 2.643625 2.158858 2.117159 33 H 2.859321 1.092724 3.455222 4.189951 2.642601 34 H 2.721696 1.089875 2.897556 4.203635 3.033773 35 H 2.160623 4.172491 3.509682 1.090491 2.738116 36 H 2.170084 4.239860 2.690940 1.092346 3.443599 37 H 2.162225 4.697342 4.010101 1.092017 2.722342 38 H 3.227579 2.450124 2.685691 3.766536 3.750341 39 H 3.735307 3.917183 2.133616 3.577783 4.908481 40 H 5.159359 5.044427 3.426074 5.645414 6.479996 41 H 5.604182 5.735588 3.423562 5.339423 6.999118 42 H 4.942166 2.860790 3.752445 6.229973 5.529027 43 H 4.948847 5.364138 7.159051 5.825751 3.494280 44 H 6.457728 4.456997 4.797631 7.243209 7.037840 45 H 6.334090 6.888796 8.583787 6.863228 4.839075 46 H 4.581270 5.216205 6.173866 4.623702 3.728247 47 H 8.291586 8.766387 10.410495 8.612285 6.866386 48 H 7.060660 7.544213 8.550554 6.972818 6.151381 16 17 18 19 20 16 C 0.000000 17 C 2.373320 0.000000 18 C 6.634565 6.767534 0.000000 19 C 1.383907 2.789586 7.991896 0.000000 20 C 2.756191 1.392117 8.106952 2.428092 0.000000 21 C 3.402493 4.185371 6.870465 4.129574 4.805175 22 C 6.652445 7.247148 1.368375 8.008084 8.521540 23 C 2.362371 2.386041 8.617221 1.386671 1.385392 24 C 7.911147 7.745833 1.475042 9.258373 9.116985 25 C 4.534472 4.153338 7.384927 5.130978 4.785697 26 C 9.126073 9.106655 2.508029 10.487524 10.473715 27 C 8.099584 7.516308 2.484427 9.395672 8.888596 28 C 10.322103 10.101102 3.778898 11.674952 11.479508 29 C 9.423099 8.687865 3.763845 10.700821 10.047436 30 C 10.454448 9.913555 4.266643 11.771170 11.286207 31 C 11.808455 11.139270 5.704561 13.109719 12.500537 32 H 2.766036 3.846926 4.314984 3.986069 4.811863 33 H 4.123125 4.470996 3.660406 5.449160 5.722584 34 H 2.941981 4.210056 4.681551 4.229816 5.209843 35 H 4.550964 3.774078 4.071834 5.567016 4.932982 36 H 3.380597 2.959038 5.335440 4.155638 3.803289 37 H 4.574116 4.589785 4.289871 5.531817 5.540627 38 H 3.962529 2.851076 4.918234 5.012382 4.165110 39 H 3.355096 1.083637 6.547188 3.873187 2.148302 40 H 2.153587 3.872220 8.656710 1.082681 3.413418 41 H 3.839232 2.167380 8.869573 3.400580 1.083204 42 H 3.336073 4.693911 7.095623 3.998091 5.205203 43 H 7.568027 8.282236 2.213711 8.915170 9.545064 44 H 5.408687 4.672584 8.125480 5.877604 5.188191 45 H 9.249490 9.498296 2.735421 10.614313 10.840254 46 H 7.330934 6.551244 2.673523 8.582091 7.912530 47 H 11.258104 11.134492 4.655143 12.619899 12.511589 48 H 9.762282 8.771757 4.633906 10.984310 10.096393 21 22 23 24 25 21 C 0.000000 22 C 6.838187 0.000000 23 C 4.756747 8.826308 0.000000 24 C 7.935165 2.536635 9.768462 0.000000 25 C 2.091576 7.702575 5.217767 8.163475 0.000000 26 C 9.019139 3.022492 11.072275 1.401379 9.329086 27 C 8.100872 3.766753 9.714247 1.400870 7.981086 28 C 10.095548 4.404289 12.175076 2.421975 10.203365 29 C 9.281775 4.948073 10.949086 2.422060 8.982654 30 C 10.213279 5.202936 12.118632 2.791740 10.045115 31 C 11.475678 6.616673 13.395653 4.229673 11.164150 32 H 4.769789 4.230418 4.838885 5.697229 5.924848 33 H 3.245602 3.817536 6.102007 4.693289 3.888704 34 H 2.642703 4.445440 5.187986 5.972835 4.134716 35 H 6.321474 4.870307 5.693504 4.863904 6.510956 36 H 5.984576 5.798422 4.302158 6.375542 6.461932 37 H 6.875210 4.677623 5.930540 5.330678 7.535853 38 H 3.770881 5.622459 5.056662 5.623545 3.250914 39 H 4.680522 7.217202 3.372224 7.354255 4.237793 40 H 4.581789 8.524824 2.163073 9.987077 5.829715 41 H 5.641892 9.388855 2.141566 9.781109 5.299829 42 H 1.081186 6.862418 4.882624 8.274381 3.152498 43 H 7.557954 1.079928 9.796960 2.941659 8.488632 44 H 3.135925 8.551867 5.751178 8.775476 1.080509 45 H 9.163738 2.726883 11.317362 2.162015 9.695595 46 H 7.455396 4.031163 8.803463 2.146726 7.219177 47 H 10.970042 5.068051 13.169706 3.406304 11.140203 48 H 9.610896 5.890318 11.100842 3.406731 9.086770 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385769 2.791384 0.000000 29 C 2.791017 1.386782 2.428657 0.000000 30 C 2.407460 2.407656 1.400232 1.399194 0.000000 31 C 3.721603 3.722233 2.455579 2.455157 1.437934 32 H 6.805420 6.152721 8.075646 7.531737 8.391812 33 H 5.793504 4.972475 6.893033 6.216865 7.073938 34 H 7.003760 6.440435 8.236194 7.761762 8.569067 35 H 6.184186 4.663116 7.124700 5.846463 6.978822 36 H 7.651124 6.349937 8.708886 7.585509 8.679165 37 H 6.461129 5.534791 7.554826 6.775515 7.690638 38 H 6.962532 5.267750 7.825425 6.357796 7.561361 39 H 8.745077 6.945612 9.631595 8.025240 9.311008 40 H 11.158018 10.231081 12.393811 11.563066 12.578299 41 H 11.162379 9.422300 12.094461 10.502088 11.793574 42 H 9.288576 8.601443 10.444586 9.837018 10.692624 43 H 2.916040 4.304213 4.246689 5.302374 5.276793 44 H 9.947823 8.449085 10.721301 9.341717 10.443116 45 H 1.084499 3.404066 2.133939 3.875390 3.386121 46 H 3.394514 1.083540 3.874845 2.148382 3.394272 47 H 2.149154 3.875448 1.084097 3.409384 2.156985 48 H 3.875190 2.150576 3.409269 1.084201 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399596 3.328957 0.000000 34 H 9.947778 2.561954 1.782523 0.000000 35 H 8.227406 3.061647 4.270124 4.699871 0.000000 36 H 9.963770 2.502237 4.748197 4.521660 1.777463 37 H 9.003245 2.488066 4.909276 4.831449 1.774745 38 H 8.741878 4.038731 2.568348 3.507216 3.450904 39 H 10.468007 4.301410 4.513852 4.670727 3.444504 40 H 13.943342 4.520796 6.127495 4.696195 6.453100 41 H 12.943780 5.786090 6.577166 6.217258 5.484197 42 H 12.001710 4.678512 3.636261 2.534580 6.707337 43 H 6.618843 5.166479 4.632379 5.207266 5.932914 44 H 11.474056 6.864987 4.778354 5.186516 7.124877 45 H 4.587335 6.825626 5.997903 7.007760 6.639496 46 H 4.600629 5.592949 4.468855 5.940510 3.822929 47 H 2.674405 8.950934 7.787708 9.076257 8.139352 48 H 2.673187 8.068228 6.702508 8.301601 6.074925 36 37 38 39 40 36 H 0.000000 37 H 1.773945 0.000000 38 H 3.964183 4.801376 0.000000 39 H 3.096260 4.633039 2.389496 0.000000 40 H 4.974706 6.200555 5.988175 4.955803 0.000000 41 H 4.460708 6.230311 4.724326 2.501710 4.297703 42 H 6.205230 6.991573 4.582209 5.346376 4.213093 43 H 6.842647 5.654745 6.600790 8.272158 9.365789 44 H 7.148757 8.296953 3.767929 4.598581 6.605004 45 H 7.950686 6.660700 7.482555 9.248878 11.196997 46 H 5.534101 4.945758 4.346403 5.923739 9.469126 47 H 9.689058 8.460230 8.859698 10.691190 13.301641 48 H 7.841154 7.199389 6.450298 8.003871 11.903100 41 42 43 44 45 41 H 0.000000 42 H 6.128084 0.000000 43 H 10.431251 7.513664 0.000000 44 H 5.502582 4.168940 9.341238 0.000000 45 H 11.600542 9.311428 2.267057 10.393643 0.000000 46 H 8.400439 8.023331 4.774092 7.655535 4.295451 47 H 13.147584 11.272283 4.702620 11.668654 2.461206 48 H 10.446458 10.256641 6.322238 9.331332 4.959531 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484519 4.302024 0.000000 Symmetry turned off 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 0.0617343 0.0598184 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6261936581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000003 -0.000023 0.000011 Rot= 1.000000 -0.000008 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255286 A.U. after 5 cycles NFock= 5 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 -0.000002203 -0.000003639 -0.000008936 2 9 0.000000507 -0.000001939 -0.000001307 3 9 -0.000000917 0.000001061 0.000001404 4 8 0.000002683 0.000000760 -0.000000704 5 7 0.000002096 0.000002481 0.000006830 6 7 0.000006241 0.000002850 -0.000001081 7 7 0.000002052 -0.000002156 0.000000566 8 7 0.000002704 -0.000001782 0.000000504 9 7 -0.000000982 0.000002906 -0.000001253 10 6 0.000002146 -0.000003932 0.000003152 11 6 -0.000002116 0.000004002 -0.000002253 12 6 -0.000001617 0.000000401 0.000002570 13 6 -0.000003452 0.000000420 -0.000008083 14 6 0.000000200 -0.000001938 -0.000004934 15 6 -0.000000647 -0.000003039 0.000007770 16 6 -0.000003934 -0.000003464 0.000005509 17 6 0.000001596 0.000002022 0.000002766 18 6 -0.000007559 -0.000002970 -0.000007230 19 6 0.000003206 -0.000000130 0.000001960 20 6 -0.000005355 0.000001047 0.000002045 21 6 0.000001533 -0.000008359 0.000004659 22 6 0.000004634 -0.000002162 0.000002594 23 6 0.000002231 0.000002314 -0.000004377 24 6 0.000001739 -0.000000430 -0.000001812 25 6 -0.000006258 0.000004879 0.000009828 26 6 0.000003892 -0.000000076 -0.000002053 27 6 -0.000001845 0.000001640 -0.000003893 28 6 -0.000003367 -0.000002126 0.000001869 29 6 0.000000669 0.000001345 0.000001958 30 6 0.000001514 0.000002949 -0.000005508 31 6 -0.000000981 0.000001481 -0.000000553 32 1 0.000000618 -0.000001090 -0.000001506 33 1 0.000000218 -0.000001786 0.000001373 34 1 0.000000801 -0.000002697 0.000000740 35 1 -0.000000015 0.000002594 -0.000001829 36 1 0.000000032 0.000002042 -0.000002490 37 1 -0.000000351 0.000001280 -0.000003897 38 1 -0.000000555 0.000002371 0.000001932 39 1 -0.000000049 0.000002832 0.000001961 40 1 0.000000022 -0.000001742 0.000000424 41 1 -0.000000703 0.000003650 0.000000901 42 1 -0.000000424 -0.000001668 0.000003940 43 1 0.000001145 -0.000003286 -0.000002703 44 1 0.000000121 0.000000857 0.000005639 45 1 0.000000528 -0.000002276 -0.000002551 46 1 0.000000424 0.000001881 -0.000000423 47 1 0.000000929 -0.000000964 -0.000002079 48 1 -0.000001150 0.000003581 -0.000001441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009828 RMS 0.000003081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005833 RMS 0.000001183 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= -3.40D-09 DEPred=-2.84D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.09D-03 DXMaxT set to 1.64D-01 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00288 0.00441 0.00514 0.00743 Eigenvalues --- 0.00908 0.00986 0.01343 0.01414 0.01526 Eigenvalues --- 0.01751 0.01781 0.01800 0.02036 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02177 0.02182 Eigenvalues --- 0.02185 0.02197 0.02204 0.02209 0.02213 Eigenvalues --- 0.02237 0.02253 0.02273 0.02281 0.02294 Eigenvalues --- 0.02415 0.02497 0.02521 0.02639 0.02800 Eigenvalues --- 0.03979 0.04718 0.04902 0.05136 0.05521 Eigenvalues --- 0.05644 0.05714 0.05815 0.06695 0.07092 Eigenvalues --- 0.07507 0.07900 0.08516 0.09261 0.12416 Eigenvalues --- 0.14773 0.15843 0.15937 0.15966 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16014 0.16081 0.16143 0.16325 0.17082 Eigenvalues --- 0.17415 0.19298 0.20333 0.22005 0.22242 Eigenvalues --- 0.22682 0.23050 0.23558 0.23897 0.24170 Eigenvalues --- 0.24244 0.24617 0.24839 0.24972 0.25009 Eigenvalues --- 0.25191 0.25503 0.25823 0.26021 0.27182 Eigenvalues --- 0.28344 0.29076 0.29353 0.30305 0.31544 Eigenvalues --- 0.31650 0.33050 0.33518 0.34053 0.34489 Eigenvalues --- 0.34524 0.34570 0.34624 0.34882 0.35308 Eigenvalues --- 0.35469 0.35478 0.35505 0.35554 0.35605 Eigenvalues --- 0.35677 0.35832 0.35896 0.36102 0.36285 Eigenvalues --- 0.37130 0.39633 0.39988 0.41901 0.42596 Eigenvalues --- 0.43053 0.43815 0.45033 0.45811 0.46620 Eigenvalues --- 0.46716 0.47181 0.47424 0.47573 0.47809 Eigenvalues --- 0.48365 0.49302 0.49457 0.52143 0.52886 Eigenvalues --- 0.53290 0.53876 0.54912 0.56735 0.61767 Eigenvalues --- 0.63695 0.66405 1.29821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.73962900D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49128 -0.49128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015421 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 3.29670 -0.00001 -0.00000 -0.00001 -0.00002 3.29668 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00001 -0.00000 0.00000 2.53304 R5 2.65971 0.00000 0.00000 0.00000 0.00001 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74184 -0.00000 0.00000 -0.00000 0.00000 2.74184 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00001 2.53490 R10 2.44978 0.00000 -0.00000 0.00001 0.00000 2.44978 R11 2.60910 -0.00001 -0.00000 -0.00001 -0.00001 2.60909 R12 2.49819 0.00000 0.00000 0.00000 0.00001 2.49820 R13 2.49988 0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56161 -0.00000 -0.00000 -0.00000 -0.00001 2.56160 R15 2.18841 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.93960 -0.00000 -0.00000 -0.00001 -0.00002 2.93959 R17 2.92477 0.00000 -0.00001 0.00001 0.00000 2.92477 R18 2.89471 0.00001 0.00000 0.00001 0.00002 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84884 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 0.00000 -0.00000 0.00001 0.00001 2.63360 R25 2.63711 -0.00000 -0.00000 -0.00000 -0.00001 2.63711 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61520 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.04884 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56116 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87575 -0.00000 0.00001 -0.00000 0.00001 1.87576 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91336 0.00000 -0.00000 0.00000 0.00000 1.91336 A5 2.26352 -0.00000 0.00001 -0.00001 -0.00001 2.26351 A6 1.95010 -0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 0.00000 0.00000 1.79327 A8 1.79208 0.00000 -0.00000 0.00001 0.00001 1.79209 A9 1.87175 -0.00000 0.00000 -0.00001 -0.00001 1.87174 A10 1.90139 -0.00000 0.00002 -0.00001 0.00001 1.90139 A11 1.92928 0.00000 -0.00001 0.00002 0.00001 1.92929 A12 1.92117 -0.00000 0.00000 -0.00001 -0.00001 1.92116 A13 1.91107 -0.00000 0.00000 -0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00002 0.00001 -0.00001 1.92837 A15 1.94108 -0.00000 -0.00000 0.00000 -0.00000 1.94107 A16 1.94884 -0.00000 0.00001 -0.00001 0.00000 1.94884 A17 1.85776 -0.00000 0.00001 -0.00000 0.00001 1.85776 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0.00000 0.00000 0.00000 0.00000 3.13972 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00096 0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.13942 -0.00000 -0.00001 0.00000 -0.00001 -3.13942 D119 3.13411 0.00000 0.00001 0.00000 0.00001 3.13412 D120 -0.00435 -0.00000 0.00000 -0.00000 0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D123 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D124 -0.00221 0.00000 0.00000 0.00000 0.00001 -0.00220 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000971 0.000006 NO RMS Displacement 0.000154 0.000004 NO Predicted change in Energy=-9.774157D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758141 -1.550174 2.613118 2 9 0 -3.555643 -0.925044 1.740157 3 9 0 -6.938576 -0.986996 -1.491869 4 8 0 -0.783434 0.307226 -1.221440 5 7 0 -2.204363 2.004699 0.784712 6 7 0 1.569338 -1.036734 0.238604 7 7 0 -1.995134 2.742693 -0.325044 8 7 0 -3.830266 3.466359 0.764903 9 7 0 8.697222 0.779598 -1.731472 10 6 0 -1.506747 -0.179315 -0.116429 11 6 0 -0.867500 -1.537594 0.291268 12 6 0 -1.388240 0.834164 1.047299 13 6 0 -2.976254 -0.397495 -0.489821 14 6 0 -0.783614 -2.491076 -0.903325 15 6 0 0.498875 -1.349167 0.899711 16 6 0 -3.934667 -0.764761 0.452942 17 6 0 -3.420166 -0.237228 -1.803086 18 6 0 2.669315 -0.932451 1.066508 19 6 0 -5.270041 -0.968977 0.152493 20 6 0 -4.751865 -0.433101 -2.158343 21 6 0 -3.307194 2.438613 1.413096 22 6 0 2.416495 -1.173382 2.389570 23 6 0 -5.651673 -0.795710 -1.169321 24 6 0 3.974121 -0.574137 0.479269 25 6 0 -2.993937 3.608131 -0.292427 26 6 0 5.158288 -0.666434 1.222974 27 6 0 4.034593 -0.132097 -0.848654 28 6 0 6.375599 -0.317108 0.660414 29 6 0 5.247440 0.218239 -1.422617 30 6 0 6.421296 0.127391 -0.666608 31 6 0 7.681988 0.488652 -1.256352 32 1 0 -1.519277 -1.969128 1.058065 33 1 0 -0.343991 1.144532 1.132524 34 1 0 -1.719541 0.407370 1.993826 35 1 0 -0.125588 -2.073322 -1.665987 36 1 0 -1.773775 -2.651189 -1.335950 37 1 0 -0.383459 -3.455202 -0.582643 38 1 0 -1.026875 1.241967 -1.341465 39 1 0 -2.694966 0.039986 -2.559066 40 1 0 -5.980303 -1.249811 0.919865 41 1 0 -5.093327 -0.309705 -3.178886 42 1 0 -3.675292 1.985559 2.323155 43 1 0 3.095825 -1.143034 3.228516 44 1 0 -3.115426 4.364914 -1.054017 45 1 0 5.135519 -1.024849 2.246281 46 1 0 3.117787 -0.064814 -1.422235 47 1 0 7.289757 -0.391739 1.238352 48 1 0 5.291131 0.562497 -2.449784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445400 0.000000 3 F 8.741141 4.679109 0.000000 4 O 4.531029 4.239657 6.295547 0.000000 5 N 4.975603 3.364852 6.045315 2.987491 0.000000 6 N 2.561245 5.341589 8.682259 3.077905 4.877435 7 N 5.885748 4.489158 6.301562 2.864130 1.349063 8 N 7.045210 4.506768 5.881070 4.817558 2.186413 9 N 9.345176 12.848763 15.737104 9.506109 11.255071 10 C 3.802552 2.863739 5.661179 1.407463 2.463462 11 C 2.834406 3.114580 6.351432 2.387198 3.818185 12 C 3.569847 2.876196 6.369477 2.406373 1.450918 13 C 4.990251 2.363641 4.129359 2.416683 2.826798 14 C 3.953186 4.138188 6.363348 2.816326 5.007993 15 C 1.744531 4.162373 7.820901 2.981147 4.309193 16 C 5.225484 1.351396 3.585407 3.725987 3.282367 17 C 6.219721 3.611926 3.610847 2.754469 3.633334 18 C 2.534990 6.261307 9.942829 4.323538 5.697280 19 C 6.536929 2.337042 2.342704 4.862718 4.317503 20 C 7.373931 4.107463 2.352167 4.144191 4.592843 21 C 5.820431 3.388640 5.775860 4.225275 1.341410 22 C 1.715251 6.012474 10.130038 5.046894 5.833361 23 C 7.480760 3.588192 1.340428 4.991887 4.852266 24 C 3.981017 7.642665 11.096973 5.128698 6.702042 25 C 7.009165 4.999658 6.173656 4.079873 2.086779 26 C 4.698382 8.733096 12.401905 6.498249 7.844467 27 C 4.972922 8.058685 11.025199 4.852356 6.793995 28 C 6.073659 10.008247 13.503641 7.428521 8.889431 29 C 6.290330 9.423615 12.245668 6.034885 7.974530 30 C 6.755898 10.316950 13.431645 7.228300 8.946095 31 C 8.189583 11.715885 14.696731 8.467438 10.208050 32 H 2.789327 2.387917 6.069230 3.304451 4.041704 33 H 3.266235 3.868730 7.410762 2.536797 2.078905 34 H 3.217826 2.282750 6.429048 3.350263 2.061182 35 H 4.400613 4.968465 6.901249 2.509461 5.192061 36 H 4.818503 3.951843 5.428537 3.121876 5.134191 37 H 3.891692 4.675452 7.063164 3.837174 5.915731 38 H 5.159560 4.537290 6.319739 0.973349 2.547326 39 H 6.419037 4.489472 4.494644 2.348322 3.909174 40 H 6.954420 2.580180 2.608413 5.832410 4.986765 41 H 8.326208 5.190384 2.590307 4.773612 5.423346 42 H 5.678100 2.970827 5.834339 4.872761 2.128569 43 H 2.451377 6.819441 11.090338 6.078982 6.631169 44 H 7.964965 5.998738 6.591748 4.683059 3.127551 45 H 4.424023 8.706459 12.639579 6.988099 8.073922 46 H 4.904926 7.434742 10.098797 3.924062 6.121992 47 H 6.774508 10.870093 14.500134 8.468503 9.802399 48 H 7.116485 9.901202 12.364638 6.202768 8.290015 6 7 8 9 10 6 N 0.000000 7 N 5.225632 0.000000 8 N 7.050571 2.253749 0.000000 9 N 7.614919 10.961672 13.053295 0.000000 10 C 3.213023 2.969878 4.412077 10.375396 0.000000 11 C 2.488336 4.469033 5.834540 10.047127 1.555563 12 C 3.591868 2.427783 3.601623 10.461409 1.547724 13 C 4.647756 3.294014 4.151269 11.798190 1.531821 14 C 2.992574 5.403196 6.896093 10.063269 2.546834 15 C 1.296367 4.946052 6.476799 8.869479 2.534485 16 C 5.514887 4.082804 4.243890 12.912061 2.561587 17 C 5.450033 3.618736 4.525407 12.160188 2.551340 18 C 1.380670 6.099196 7.853983 6.862613 4.405230 19 C 6.840257 4.972882 4.703213 14.201805 3.854643 20 C 6.787293 4.587616 4.959889 13.510396 3.842475 21 C 6.102297 2.198886 1.322884 12.519849 3.526273 22 C 2.315815 6.493631 7.949136 7.761742 4.760255 23 C 7.360934 5.157846 5.022348 14.446051 4.320756 24 C 2.460670 6.876067 8.792932 5.387732 5.527265 25 C 6.533012 1.321989 1.355540 12.114234 4.072770 26 C 3.739875 8.074030 9.903732 4.831543 6.815715 27 C 2.842179 6.700462 8.798208 4.832252 5.589708 28 C 4.878107 8.966754 10.885091 3.509105 7.921732 29 C 4.226470 7.748059 9.886368 3.508776 6.890807 30 C 5.071104 8.820020 10.876233 2.595987 7.953026 31 C 6.475043 9.979716 12.061683 1.158054 9.283235 32 H 3.328726 4.933628 5.913640 10.941383 2.140800 33 H 3.036090 2.721194 4.204776 9.491005 2.159735 34 H 3.997870 3.302552 3.914439 11.069117 2.200604 35 H 2.752228 5.337353 7.093796 9.272832 2.809981 36 H 4.032629 5.492258 6.787278 11.025812 2.769241 37 H 3.215097 6.409193 7.848845 10.085242 3.494362 38 H 3.798607 2.054949 4.152554 9.742892 1.936758 39 H 5.212540 3.575646 4.906904 11.446130 2.725148 40 H 7.583311 5.776804 5.185455 15.052503 4.715143 41 H 7.523225 5.201956 5.604235 13.909020 4.717965 42 H 6.402012 3.226321 2.155212 13.075682 3.916739 43 H 3.358725 7.324243 8.676787 7.724871 5.770709 44 H 7.266064 2.101917 2.151015 12.363336 4.910900 45 H 4.092499 8.464768 10.136604 5.635980 7.100494 46 H 2.469962 5.935308 8.094949 5.651438 4.806720 47 H 5.842833 9.923612 11.779812 3.488960 8.902754 48 H 4.861760 7.896672 10.097847 3.487773 7.225370 11 12 13 14 15 11 C 0.000000 12 C 2.543225 0.000000 13 C 2.521263 2.530121 0.000000 14 C 1.530757 3.902273 3.059696 0.000000 15 C 1.507544 2.889623 3.861736 2.489914 0.000000 16 C 3.167163 3.064982 1.393643 3.840411 4.494155 17 C 3.548714 3.660779 1.395496 3.583407 4.888804 18 C 3.671003 4.425500 5.880543 4.269927 2.216368 19 C 4.441277 4.372685 2.449616 4.853819 5.829517 20 C 4.723218 4.816231 2.436807 4.642989 6.145009 21 C 4.798002 2.527933 3.431344 6.003007 5.394164 22 C 3.914096 4.506433 6.162356 4.777047 2.434717 23 C 5.056878 5.074126 2.788935 5.161687 6.512791 24 C 4.940131 5.573230 7.019833 5.312463 3.585356 25 C 5.598296 3.473906 4.010525 6.516061 6.180270 26 C 6.159312 6.718607 8.317258 6.569374 4.720249 27 C 5.225454 5.825411 7.025039 5.364969 4.127874 28 C 7.354478 7.858263 9.422667 7.643674 5.971456 29 C 6.588843 7.107186 8.299300 6.632018 5.513514 30 C 7.537656 8.026572 9.413857 7.669624 6.301480 31 C 8.921578 9.364572 10.722451 8.981638 7.721612 32 H 1.094994 2.806374 2.643627 2.158861 2.117159 33 H 2.859296 1.092724 3.455236 4.189940 2.642567 34 H 2.721684 1.089875 2.897523 4.203621 3.033789 35 H 2.160621 4.172492 3.509710 1.090491 2.738094 36 H 2.170084 4.239835 2.690916 1.092346 3.443600 37 H 2.162229 4.697335 4.010084 1.092016 2.722364 38 H 3.227565 2.450119 2.685742 3.766530 3.750301 39 H 3.735343 3.917157 2.133609 3.577851 4.908513 40 H 5.159332 5.044427 3.426072 5.645382 6.479972 41 H 5.604220 5.735569 3.423562 5.339492 6.999154 42 H 4.942153 2.860792 3.752390 6.229947 5.529039 43 H 4.948844 5.364127 7.159051 5.825752 3.494278 44 H 6.457752 4.457005 4.797731 7.243249 7.037823 45 H 6.334132 6.888608 8.583746 6.863379 4.839101 46 H 4.581232 5.216420 6.173930 4.623521 3.728230 47 H 8.291610 8.766240 10.410456 8.612393 6.866398 48 H 7.060630 7.544361 8.550597 6.972688 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373323 0.000000 18 C 6.634543 6.767547 0.000000 19 C 1.383906 2.789585 7.991879 0.000000 20 C 2.756196 1.392119 8.106968 2.428092 0.000000 21 C 3.402532 4.185297 6.870433 4.129596 4.805101 22 C 6.652425 7.247162 1.368378 8.008066 8.521556 23 C 2.362372 2.386039 8.617219 1.386671 1.385389 24 C 7.911129 7.745847 1.475045 9.258359 9.117002 25 C 4.534615 4.153378 7.384851 5.131132 4.785761 26 C 9.126031 9.106653 2.508034 10.487493 10.473724 27 C 8.099600 7.516344 2.484431 9.395684 8.888630 28 C 10.322065 10.101100 3.778901 11.674923 11.479517 29 C 9.423115 8.687900 3.763849 10.700835 10.047470 30 C 10.454439 9.913572 4.266651 11.771164 11.286229 31 C 11.808446 11.139284 5.704568 13.109713 12.500557 32 H 2.766005 3.846952 4.314982 3.986050 4.811890 33 H 4.123128 4.471009 3.660359 5.449160 5.722594 34 H 2.941938 4.210009 4.681570 4.229762 5.209788 35 H 4.550964 3.774160 4.071805 5.567032 4.933070 36 H 3.380562 2.959059 5.335440 4.155620 3.803323 37 H 4.574055 4.589818 4.289918 5.531764 5.540658 38 H 3.962588 2.851132 4.918155 5.012449 4.165177 39 H 3.355095 1.083637 6.547208 3.873186 2.148307 40 H 2.153583 3.872220 8.656681 1.082681 3.413420 41 H 3.839237 2.167382 8.869599 3.400581 1.083204 42 H 3.336051 4.693798 7.095632 3.998035 5.205070 43 H 7.568007 8.282249 2.213716 8.915152 9.545077 44 H 5.408849 4.672653 8.125388 5.877791 5.188297 45 H 9.249432 9.498288 2.735427 10.614271 10.840260 46 H 7.330984 6.551306 2.673530 8.582129 7.912580 47 H 11.258051 11.134481 4.655146 12.619858 12.511591 48 H 9.762314 8.771800 4.633907 10.984335 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838173 0.000000 23 C 4.756712 8.826306 0.000000 24 C 7.935127 2.536640 9.768462 0.000000 25 C 2.091581 7.702516 5.217884 8.163377 0.000000 26 C 9.018971 3.022478 11.072265 1.401380 9.328833 27 C 8.100981 3.766777 9.714266 1.400870 7.981162 28 C 10.095395 4.404280 12.175067 2.421977 10.203118 29 C 9.281869 4.948093 10.949106 2.422059 8.982706 30 C 10.213247 5.202947 12.118639 2.791745 10.045008 31 C 11.475644 6.616685 13.395659 4.229678 11.164035 32 H 4.769787 4.230416 4.838889 5.697230 5.924885 33 H 3.245602 3.817482 6.102009 4.693257 3.888704 34 H 2.642695 4.445467 5.187925 5.972858 4.134720 35 H 6.321466 4.870279 5.693557 4.863876 6.510991 36 H 5.984540 5.798429 4.302169 6.375537 6.461952 37 H 6.875191 4.677659 5.930528 5.330731 7.535880 38 H 3.770865 5.622395 5.056730 5.623457 3.250930 39 H 4.680417 7.217222 3.372224 7.354274 4.237771 40 H 4.581841 8.524793 2.163076 9.987053 5.829891 41 H 5.641792 9.388879 2.141566 9.781137 5.299860 42 H 1.081186 6.862448 4.882512 8.274388 3.152500 43 H 7.557949 1.079927 9.796955 2.941668 8.488570 44 H 3.135930 8.551793 5.751338 8.775356 1.080509 45 H 9.163469 2.726845 11.317347 2.162017 9.695236 46 H 7.455644 4.031202 8.803500 2.146727 7.219430 47 H 10.969813 5.068032 13.169688 3.406305 11.139866 48 H 9.611079 5.890344 11.100868 3.406729 9.086938 26 27 28 29 30 26 C 0.000000 27 C 2.416578 0.000000 28 C 1.385766 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400234 1.399193 0.000000 31 C 3.721604 3.722235 2.455584 2.455156 1.437933 32 H 6.805445 6.152701 8.075664 7.531720 8.391817 33 H 5.793346 4.972610 6.892907 6.216982 7.073935 34 H 7.003699 6.440557 8.236148 7.761873 8.569103 35 H 6.184236 4.662992 7.124735 5.846358 6.978795 36 H 7.651199 6.349837 8.708944 7.585420 8.679154 37 H 6.461303 5.534706 7.554977 6.775452 7.690690 38 H 6.962369 5.267767 7.825270 6.357801 7.561280 39 H 8.745082 6.945652 9.631600 8.025279 9.311030 40 H 11.157976 10.231085 12.393771 11.563071 12.578285 41 H 11.162403 9.422338 12.094483 10.502127 11.793606 42 H 9.288467 8.601580 10.444491 9.837143 10.692641 43 H 2.916008 4.304254 4.246671 5.302410 5.276810 44 H 9.947537 8.449145 10.721015 9.341751 10.442976 45 H 1.084499 3.404066 2.133933 3.875385 3.386119 46 H 3.394514 1.083538 3.874844 2.148381 3.394273 47 H 2.149152 3.875448 1.084097 3.409382 2.156987 48 H 3.875186 2.150573 3.409268 1.084202 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801045 0.000000 33 H 8.399598 3.328921 0.000000 34 H 9.947814 2.561932 1.782522 0.000000 35 H 8.227378 3.061647 4.270123 4.699867 0.000000 36 H 9.963754 2.502255 4.748173 4.521629 1.777464 37 H 9.003294 2.488055 4.909267 4.831435 1.774746 38 H 8.741797 4.038729 2.568355 3.507208 3.450909 39 H 10.468025 4.301443 4.513861 4.670680 3.444614 40 H 13.943327 4.520760 6.127489 4.696141 6.453100 41 H 12.943808 5.786127 6.577176 6.217200 5.484309 42 H 12.001726 4.678505 3.636275 2.534582 6.707323 43 H 6.618862 5.166475 4.632330 5.207299 5.932883 44 H 11.473905 6.865032 4.778355 5.186521 7.124923 45 H 4.587333 6.825674 5.997641 7.007626 6.639607 46 H 4.600627 5.592912 4.469141 5.940722 3.822695 47 H 2.674412 8.950963 7.787518 9.076164 8.139425 48 H 2.673187 8.068196 6.702708 8.301762 6.074761 36 37 38 39 40 36 H 0.000000 37 H 1.773946 0.000000 38 H 3.964159 4.801373 0.000000 39 H 3.096293 4.633103 2.389527 0.000000 40 H 4.974680 6.200479 5.988240 4.955802 0.000000 41 H 4.460761 6.230368 4.724387 2.501718 4.297706 42 H 6.205179 6.991545 4.582192 5.346249 4.213065 43 H 6.842653 5.654775 6.600728 8.272177 9.365756 44 H 7.148792 8.296990 3.767953 4.598583 6.605216 45 H 7.950830 6.660971 7.482344 9.248877 11.196942 46 H 5.533910 4.945540 4.346542 5.923805 9.469155 47 H 9.689157 8.460441 8.859504 10.691186 13.301587 48 H 7.841002 7.199242 6.450369 8.003919 11.903119 41 42 43 44 45 41 H 0.000000 42 H 6.127929 0.000000 43 H 10.431273 7.513708 0.000000 44 H 5.502656 4.168942 9.341157 0.000000 45 H 11.600567 9.311223 2.266959 10.393248 0.000000 46 H 8.400487 8.023585 4.774153 7.655783 4.295453 47 H 13.147604 11.272118 4.702580 11.668270 2.461197 48 H 10.446497 10.256842 6.322286 9.331492 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894016 0.0617345 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6249042173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000003 -0.000013 -0.000001 Rot= 1.000000 -0.000005 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255286 A.U. after 5 cycles NFock= 5 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 -0.000000328 -0.000001584 -0.000005109 2 9 0.000000174 -0.000002286 -0.000000326 3 9 0.000000739 0.000001323 0.000001515 4 8 -0.000000806 0.000002437 0.000000803 5 7 0.000001988 0.000000106 0.000002487 6 7 0.000004130 0.000000830 -0.000002298 7 7 0.000004958 0.000000782 0.000004149 8 7 0.000001465 0.000000752 0.000005392 9 7 0.000000100 0.000003408 -0.000001721 10 6 0.000000431 -0.000001217 0.000001401 11 6 -0.000000685 -0.000000579 -0.000002347 12 6 -0.000002225 -0.000000157 0.000001856 13 6 0.000000320 0.000001546 -0.000004306 14 6 0.000000020 -0.000000605 -0.000004231 15 6 -0.000001429 -0.000003344 0.000004524 16 6 -0.000003708 -0.000002144 0.000002461 17 6 0.000000840 0.000002122 0.000002062 18 6 -0.000004401 -0.000000198 -0.000004224 19 6 0.000003714 -0.000000457 0.000003179 20 6 -0.000002564 0.000001648 0.000001936 21 6 -0.000001454 -0.000004849 0.000003544 22 6 0.000003193 -0.000004243 -0.000000217 23 6 -0.000001014 0.000001593 -0.000003832 24 6 0.000001197 -0.000000164 -0.000001373 25 6 -0.000006007 -0.000002430 0.000006459 26 6 0.000002058 -0.000000944 -0.000001640 27 6 -0.000000800 0.000001513 -0.000002708 28 6 -0.000000858 -0.000001220 0.000000314 29 6 0.000000083 0.000001842 0.000000012 30 6 0.000000558 0.000002585 -0.000004028 31 6 -0.000002004 0.000000701 0.000000148 32 1 0.000001111 -0.000001108 -0.000002148 33 1 0.000000282 -0.000001750 0.000000763 34 1 0.000001183 -0.000002037 0.000000884 35 1 -0.000000167 0.000002265 -0.000001967 36 1 0.000000165 0.000001638 -0.000002550 37 1 -0.000000110 0.000000991 -0.000003764 38 1 -0.000000874 0.000001349 0.000001872 39 1 -0.000000139 0.000003042 0.000001121 40 1 -0.000000297 -0.000001643 -0.000000212 41 1 -0.000000801 0.000003509 0.000000863 42 1 0.000000533 -0.000002118 0.000003831 43 1 0.000001096 -0.000003909 -0.000002270 44 1 0.000000209 0.000000799 0.000005974 45 1 0.000000457 -0.000002273 -0.000002649 46 1 -0.000000017 0.000001934 -0.000000409 47 1 0.000000487 -0.000000902 -0.000002369 48 1 -0.000000802 0.000003446 -0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006459 RMS 0.000002339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003142 RMS 0.000000741 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= -1.04D-09 DEPred=-9.77D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.96D-04 DXMaxT set to 1.64D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00108 0.00273 0.00446 0.00516 0.00742 Eigenvalues --- 0.00895 0.00973 0.01343 0.01406 0.01525 Eigenvalues --- 0.01669 0.01795 0.01806 0.02054 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02177 0.02183 Eigenvalues --- 0.02185 0.02196 0.02204 0.02209 0.02213 Eigenvalues --- 0.02236 0.02255 0.02273 0.02281 0.02295 Eigenvalues --- 0.02411 0.02501 0.02590 0.02797 0.03178 Eigenvalues --- 0.04032 0.04875 0.05028 0.05259 0.05597 Eigenvalues --- 0.05644 0.05717 0.05825 0.06711 0.07177 Eigenvalues --- 0.07588 0.08169 0.08506 0.09273 0.12574 Eigenvalues --- 0.14859 0.15522 0.15927 0.15952 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16016 0.16066 0.16169 0.16336 0.17108 Eigenvalues --- 0.17461 0.19300 0.20382 0.21372 0.22014 Eigenvalues --- 0.22534 0.22751 0.23466 0.23924 0.24127 Eigenvalues --- 0.24254 0.24684 0.24858 0.24982 0.25085 Eigenvalues --- 0.25213 0.25279 0.25979 0.26036 0.27421 Eigenvalues --- 0.28385 0.28478 0.29403 0.30253 0.31433 Eigenvalues --- 0.32053 0.32832 0.33521 0.34043 0.34515 Eigenvalues --- 0.34540 0.34571 0.34659 0.34888 0.35219 Eigenvalues --- 0.35472 0.35479 0.35549 0.35551 0.35615 Eigenvalues --- 0.35647 0.35723 0.35897 0.36100 0.36279 Eigenvalues --- 0.37086 0.39865 0.40273 0.41902 0.42628 Eigenvalues --- 0.43118 0.43609 0.44530 0.45805 0.46435 Eigenvalues --- 0.46705 0.47055 0.47331 0.47579 0.47641 Eigenvalues --- 0.48240 0.49163 0.49396 0.51596 0.52626 Eigenvalues --- 0.53101 0.53550 0.55020 0.56820 0.61482 Eigenvalues --- 0.63851 0.66535 1.30262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.02391356D-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= 1.08432374D-03 Quartic linear search produced a step of 0.01557. Iteration 1 RMS(Cart)= 0.00007988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29668 -0.00000 -0.00000 -0.00002 -0.00002 3.29667 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74184 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44978 0.00000 0.00000 0.00000 0.00000 2.44978 R11 2.60909 -0.00000 -0.00000 -0.00001 -0.00001 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56160 -0.00000 -0.00000 -0.00001 -0.00001 2.56159 R15 2.18840 0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.93959 0.00000 -0.00000 -0.00001 -0.00001 2.93958 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00001 0.00001 2.89473 R19 2.89271 0.00000 0.00000 0.00001 0.00001 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00001 0.00001 2.63361 R25 2.63711 -0.00000 -0.00000 -0.00001 -0.00001 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61520 -0.00000 -0.00000 -0.00000 -0.00000 2.61520 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04315 -0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91336 0.00000 0.00000 0.00001 0.00001 1.91337 A5 2.26351 -0.00000 -0.00000 -0.00001 -0.00001 2.26351 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00001 -0.00001 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 0.00000 1.79209 A9 1.87174 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92116 0.00000 -0.00000 -0.00000 -0.00000 1.92116 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94107 0.00000 -0.00000 0.00000 0.00000 1.94107 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92107 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 -0.00000 -0.00000 -0.00000 1.88191 A21 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A22 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89918 A23 1.87771 0.00000 -0.00000 0.00000 0.00000 1.87771 A24 1.89421 -0.00000 0.00000 0.00000 0.00000 1.89421 A25 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91133 -0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 0.00000 -0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00001 -0.00001 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90301 0.00000 0.00000 0.00000 0.00000 1.90301 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89552 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11378 0.00000 -0.00000 0.00000 0.00000 2.11379 A38 2.18061 -0.00000 0.00000 -0.00000 -0.00000 2.18061 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 -0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 -0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 -0.00000 0.00000 0.00000 2.07644 A47 2.20327 -0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11463 0.00000 -0.00000 0.00000 0.00000 2.11463 A50 2.12643 -0.00000 0.00000 -0.00000 -0.00000 2.12643 A51 2.06685 -0.00000 -0.00000 -0.00000 -0.00000 2.06684 A52 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 0.00001 0.00001 2.13966 A56 2.21851 -0.00000 -0.00000 -0.00001 -0.00001 2.21850 A57 1.92125 -0.00000 -0.00000 -0.00001 -0.00001 1.92124 A58 2.10960 0.00000 0.00000 0.00000 0.00000 2.10961 A59 2.25229 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 0.00000 -0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 0.00000 -0.00000 0.00000 0.00000 2.00085 A67 2.12477 -0.00000 0.00000 -0.00001 -0.00001 2.12476 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 0.00000 -0.00000 -0.00000 -0.00000 2.07693 A72 2.10575 -0.00000 -0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 -0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 0.00000 0.00000 2.08682 A76 2.10246 0.00000 -0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 0.00000 0.00000 0.00000 0.00000 2.08714 A79 2.10315 -0.00000 -0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 -0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14174 0.00000 0.00000 0.00001 0.00001 3.14175 A85 3.14164 -0.00000 0.00000 -0.00001 -0.00001 3.14163 D1 0.00623 -0.00000 0.00000 -0.00002 -0.00002 0.00620 D2 -3.13845 -0.00000 0.00000 -0.00002 -0.00002 -3.13846 D3 -0.00613 0.00000 -0.00000 0.00003 0.00003 -0.00611 D4 3.12661 0.00000 0.00000 0.00002 0.00002 3.12663 D5 -2.90047 -0.00000 0.00000 0.00001 0.00001 -2.90046 D6 -0.82161 -0.00000 0.00000 0.00001 0.00001 -0.82159 D7 1.30044 -0.00000 0.00000 0.00001 0.00001 1.30045 D8 3.02909 -0.00000 0.00000 -0.00005 -0.00004 3.02905 D9 0.01400 -0.00000 0.00000 -0.00002 -0.00002 0.01398 D10 -1.01978 0.00000 -0.00000 -0.00002 -0.00002 -1.01980 D11 1.05764 -0.00000 -0.00000 -0.00002 -0.00002 1.05762 D12 3.12694 -0.00000 -0.00000 -0.00001 -0.00001 3.12693 D13 1.96677 -0.00000 -0.00000 -0.00005 -0.00005 1.96672 D14 -2.23900 -0.00000 -0.00000 -0.00004 -0.00005 -2.23904 D15 -0.16969 -0.00000 -0.00000 -0.00004 -0.00004 -0.16973 D16 -0.01979 0.00000 -0.00000 -0.00001 -0.00001 -0.01980 D17 3.12899 0.00000 -0.00000 0.00001 0.00001 3.12900 D18 -3.01921 0.00000 0.00000 0.00002 0.00002 -3.01919 D19 0.12958 0.00000 -0.00000 0.00004 0.00004 0.12962 D20 -0.00440 0.00000 -0.00000 0.00001 0.00001 -0.00439 D21 3.14041 0.00000 -0.00000 0.00001 0.00001 3.14041 D22 -0.00053 0.00000 -0.00000 0.00001 0.00001 -0.00052 D23 -3.13488 -0.00000 -0.00000 -0.00002 -0.00002 -3.13490 D24 -0.00407 0.00000 -0.00000 0.00004 0.00004 -0.00402 D25 3.13234 -0.00000 -0.00000 -0.00001 -0.00001 3.13233 D26 0.01597 0.00000 -0.00000 0.00003 0.00003 0.01600 D27 -3.13322 0.00000 -0.00000 0.00001 0.00001 -3.13321 D28 -0.00729 -0.00000 0.00000 -0.00005 -0.00005 -0.00734 D29 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92925 0.00000 -0.00000 0.00001 0.00001 -0.92925 D31 1.22418 -0.00000 -0.00000 0.00001 0.00001 1.22419 D32 -3.00951 -0.00000 -0.00000 0.00000 0.00000 -3.00950 D33 -2.99535 0.00000 -0.00000 0.00001 0.00001 -2.99534 D34 -0.84191 0.00000 -0.00000 0.00001 0.00001 -0.84191 D35 1.20758 0.00000 -0.00000 0.00001 0.00000 1.20759 D36 1.16469 -0.00000 0.00000 0.00001 0.00001 1.16470 D37 -2.96506 -0.00000 0.00000 0.00001 0.00001 -2.96505 D38 -0.91556 -0.00000 0.00000 0.00001 0.00001 -0.91556 D39 1.29045 -0.00000 -0.00000 -0.00001 -0.00001 1.29045 D40 -0.78998 -0.00000 -0.00000 -0.00001 -0.00001 -0.78999 D41 -2.90128 -0.00000 -0.00000 -0.00001 -0.00001 -2.90129 D42 -2.94497 -0.00000 -0.00000 -0.00000 -0.00000 -2.94497 D43 1.25778 0.00000 -0.00000 -0.00001 -0.00001 1.25777 D44 -0.85352 -0.00000 -0.00000 -0.00001 -0.00001 -0.85353 D45 -0.83216 0.00000 -0.00000 -0.00000 -0.00000 -0.83216 D46 -2.91259 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.25929 0.00000 -0.00000 -0.00000 -0.00000 1.25929 D48 -3.04281 0.00000 -0.00000 -0.00001 -0.00001 -3.04283 D49 0.09998 0.00000 -0.00000 -0.00002 -0.00002 0.09996 D50 1.18203 0.00000 -0.00000 -0.00002 -0.00002 1.18201 D51 -1.95837 0.00000 -0.00000 -0.00002 -0.00003 -1.95839 D52 -0.93678 -0.00000 -0.00000 -0.00002 -0.00002 -0.93679 D53 2.20602 -0.00000 -0.00000 -0.00003 -0.00003 2.20599 D54 1.10597 0.00000 0.00000 0.00003 0.00003 1.10601 D55 -0.99519 0.00000 0.00000 0.00003 0.00003 -0.99516 D56 -3.08746 0.00000 0.00000 0.00003 0.00003 -3.08743 D57 -1.06325 0.00000 0.00000 0.00003 0.00003 -1.06322 D58 3.11877 -0.00000 0.00000 0.00003 0.00003 3.11880 D59 1.02650 -0.00000 0.00000 0.00003 0.00003 1.02652 D60 -3.12903 0.00000 0.00000 0.00004 0.00004 -3.12899 D61 1.05299 0.00000 0.00000 0.00004 0.00004 1.05303 D62 -1.03928 0.00000 0.00000 0.00003 0.00004 -1.03925 D63 1.86190 -0.00000 0.00000 0.00000 0.00000 1.86191 D64 -1.28312 -0.00000 0.00000 0.00001 0.00001 -1.28311 D65 -2.25655 0.00000 0.00000 0.00001 0.00001 -2.25654 D66 0.88161 0.00000 0.00000 0.00001 0.00001 0.88162 D67 -0.17299 -0.00000 0.00000 0.00000 0.00000 -0.17298 D68 2.96517 0.00000 0.00000 0.00001 0.00001 2.96518 D69 0.00757 0.00000 -0.00000 0.00000 0.00000 0.00757 D70 3.14040 0.00000 -0.00000 -0.00001 -0.00001 3.14040 D71 -3.13517 0.00000 0.00000 0.00001 0.00001 -3.13516 D72 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D73 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14051 D74 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D75 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13277 -0.00000 -0.00000 -0.00000 -0.00000 -3.13277 D77 3.13595 -0.00000 -0.00000 -0.00001 -0.00001 3.13595 D78 -0.00403 -0.00000 -0.00000 -0.00001 -0.00001 -0.00403 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13698 0.00000 -0.00000 0.00000 0.00000 -3.13698 D81 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00699 0.00000 -0.00000 -0.00000 -0.00000 -0.00699 D85 0.00517 -0.00000 0.00000 -0.00003 -0.00003 0.00514 D86 -3.12664 -0.00000 -0.00000 -0.00002 -0.00002 -3.12667 D87 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D88 0.00709 0.00000 -0.00000 0.00001 0.00001 0.00710 D89 -2.95710 -0.00000 -0.00000 -0.00014 -0.00014 -2.95724 D90 0.18456 -0.00000 -0.00000 -0.00014 -0.00014 0.18442 D91 0.19265 -0.00000 -0.00000 -0.00017 -0.00017 0.19248 D92 -2.94888 -0.00000 -0.00000 -0.00017 -0.00017 -2.94905 D93 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D94 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D97 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D98 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13349 0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02105 -0.00000 -0.00000 -0.00001 -0.00001 0.02103 D103 0.00804 0.00000 -0.00000 -0.00001 -0.00001 0.00803 D104 -3.12061 -0.00000 -0.00000 -0.00001 -0.00001 -3.12063 D105 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D111 3.12439 0.00000 0.00000 0.00001 0.00001 3.12440 D112 -0.01066 0.00000 0.00000 0.00001 0.00001 -0.01065 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000498 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-5.173618D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758141 -1.550203 2.613097 2 9 0 -3.555628 -0.925091 1.740151 3 9 0 -6.938591 -0.986949 -1.491844 4 8 0 -0.783439 0.307246 -1.221441 5 7 0 -2.204358 2.004694 0.784732 6 7 0 1.569338 -1.036714 0.238599 7 7 0 -1.995114 2.742709 -0.325009 8 7 0 -3.830288 3.466320 0.764910 9 7 0 8.697232 0.779591 -1.731469 10 6 0 -1.506746 -0.179311 -0.116432 11 6 0 -0.867498 -1.537591 0.291249 12 6 0 -1.388237 0.834157 1.047307 13 6 0 -2.976260 -0.397484 -0.489821 14 6 0 -0.783603 -2.491061 -0.903357 15 6 0 0.498876 -1.349170 0.899701 16 6 0 -3.934664 -0.764778 0.452944 17 6 0 -3.420183 -0.237174 -1.803074 18 6 0 2.669314 -0.932451 1.066499 19 6 0 -5.270039 -0.968982 0.152500 20 6 0 -4.751887 -0.433036 -2.158326 21 6 0 -3.307214 2.438568 1.413096 22 6 0 2.416504 -1.173431 2.389556 23 6 0 -5.651683 -0.795674 -1.169307 24 6 0 3.974125 -0.574138 0.479264 25 6 0 -2.993957 3.608105 -0.292411 26 6 0 5.158272 -0.666293 1.223020 27 6 0 4.034621 -0.132239 -0.848706 28 6 0 6.375584 -0.316975 0.660464 29 6 0 5.247473 0.218089 -1.422664 30 6 0 6.421308 0.127381 -0.666608 31 6 0 7.682000 0.488638 -1.256349 32 1 0 -1.519273 -1.969137 1.058040 33 1 0 -0.343987 1.144519 1.132537 34 1 0 -1.719541 0.407351 1.993828 35 1 0 -0.125548 -2.073307 -1.665993 36 1 0 -1.773756 -2.651146 -1.336009 37 1 0 -0.383476 -3.455199 -0.582677 38 1 0 -1.026874 1.241991 -1.341446 39 1 0 -2.694986 0.040065 -2.559048 40 1 0 -5.980297 -1.249836 0.919868 41 1 0 -5.093358 -0.309605 -3.178862 42 1 0 -3.675326 1.985503 2.323144 43 1 0 3.095840 -1.143124 3.228500 44 1 0 -3.115442 4.364896 -1.053994 45 1 0 5.135485 -1.024586 2.246369 46 1 0 3.117833 -0.065060 -1.422326 47 1 0 7.289725 -0.391496 1.238443 48 1 0 5.291181 0.562236 -2.449868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445381 0.000000 3 F 8.741137 4.679108 0.000000 4 O 4.531034 4.239660 6.295550 0.000000 5 N 4.975602 3.364876 6.045302 2.987486 0.000000 6 N 2.561240 5.341573 8.682267 3.077907 4.877418 7 N 5.885743 4.489192 6.301572 2.864127 1.349064 8 N 7.045209 4.506775 5.880994 4.817533 2.186410 9 N 9.345178 12.848762 15.737123 9.506123 11.255080 10 C 3.802550 2.863740 5.661181 1.407465 2.463460 11 C 2.834403 3.114565 6.351440 2.387200 3.818181 12 C 3.569847 2.876208 6.369470 2.406374 1.450916 13 C 4.990252 2.363644 4.129357 2.416687 2.826796 14 C 3.953180 4.138178 6.363375 2.816328 5.007994 15 C 1.744522 4.162355 7.820908 2.981156 4.309187 16 C 5.225474 1.351395 3.585406 3.725992 3.282379 17 C 6.219727 3.611927 3.610848 2.754470 3.633310 18 C 2.534988 6.261292 9.942833 4.323544 5.697271 19 C 6.536919 2.337042 2.342703 4.862720 4.317506 20 C 7.373938 4.107466 2.352167 4.144195 4.592822 21 C 5.820431 3.388639 5.775789 4.225252 1.341409 22 C 1.715253 6.012468 10.130047 5.046915 5.833379 23 C 7.480758 3.588194 1.340429 4.991888 4.852254 24 C 3.981017 7.642656 11.096983 5.128708 6.702040 25 C 7.009163 4.999665 6.173596 4.079848 2.086776 26 C 4.698378 8.733067 12.401911 6.498238 7.844399 27 C 4.972929 8.058703 11.025223 4.852400 6.794076 28 C 6.073655 10.008222 13.503649 7.428515 8.889375 29 C 6.290336 9.423633 12.245695 6.034927 7.974606 30 C 6.755901 10.316949 13.431665 7.228317 8.946106 31 C 8.189585 11.715884 14.696751 8.467455 10.208062 32 H 2.789323 2.387897 6.069234 3.304453 4.041704 33 H 3.266233 3.868736 7.410757 2.536801 2.078905 34 H 3.217828 2.282755 6.429033 3.350263 2.061181 35 H 4.400586 4.968467 6.901308 2.509478 5.192070 36 H 4.818508 3.951847 5.428568 3.121849 5.134180 37 H 3.891692 4.675417 7.063170 3.837184 5.915729 38 H 5.159558 4.537299 6.319746 0.973350 2.547316 39 H 6.419044 4.489470 4.494648 2.348316 3.909136 40 H 6.954408 2.580182 2.608409 5.832413 4.986776 41 H 8.326219 5.190388 2.590310 4.773615 5.423317 42 H 5.678109 2.970819 5.834252 4.872745 2.128574 43 H 2.451381 6.819439 11.090349 6.079009 6.631204 44 H 7.964961 5.998748 6.591694 4.683033 3.127546 45 H 4.424014 8.706412 12.639579 6.988072 8.073798 46 H 4.904940 7.434783 10.098830 3.924142 6.122149 47 H 6.774501 10.870057 14.500138 8.468486 9.802306 48 H 7.116492 9.901234 12.364671 6.202827 8.290141 6 7 8 9 10 6 N 0.000000 7 N 5.225611 0.000000 8 N 7.050551 2.253752 0.000000 9 N 7.614920 10.961671 13.053321 0.000000 10 C 3.213018 2.969883 4.412055 10.375405 0.000000 11 C 2.488337 4.469033 5.834518 10.047129 1.555560 12 C 3.591854 2.427781 3.601616 10.461418 1.547724 13 C 4.647760 3.294028 4.151228 11.798204 1.531825 14 C 2.992577 5.403202 6.896070 10.063259 2.546836 15 C 1.296369 4.946046 6.476786 8.869483 2.534485 16 C 5.514883 4.082833 4.243866 12.912070 2.561590 17 C 5.450047 3.618729 4.525328 12.160209 2.551343 18 C 1.380665 6.099179 7.853978 6.862617 4.405227 19 C 6.840254 4.972906 4.703172 14.201813 3.854643 20 C 6.787310 4.587614 4.959801 13.510422 3.842480 21 C 6.102278 2.198890 1.322884 12.519873 3.526249 22 C 2.315815 6.493642 7.949161 7.761745 4.760267 23 C 7.360940 5.157857 5.022277 14.446067 4.320758 24 C 2.460670 6.876055 8.792937 5.387733 5.527268 25 C 6.532992 1.321992 1.355537 12.114260 4.072749 26 C 3.739885 8.073947 9.903664 4.831545 6.815699 27 C 2.842170 6.700544 8.798305 4.832251 5.589740 28 C 4.878114 8.966683 10.885037 3.509110 7.921720 29 C 4.226465 7.748137 9.886467 3.508772 6.890838 30 C 5.071107 8.820022 10.876257 2.595985 7.953037 31 C 6.475045 9.979718 12.061710 1.158054 9.283245 32 H 3.328726 4.933634 5.913620 10.941383 2.140799 33 H 3.036070 2.721188 4.204782 9.491015 2.159736 34 H 3.997859 3.302551 3.914432 11.069126 2.200602 35 H 2.752205 5.337370 7.093789 9.272797 2.809994 36 H 4.032625 5.492249 6.787236 11.025786 2.769229 37 H 3.215127 6.409199 7.848816 10.085258 3.494361 38 H 3.798599 2.054942 4.152530 9.742904 1.936759 39 H 5.212556 3.575617 4.906815 11.446153 2.725144 40 H 7.583306 5.776834 5.185429 15.052509 4.715145 41 H 7.523247 5.201943 5.604132 13.909051 4.717970 42 H 6.402001 3.226327 2.155209 13.075715 3.916719 43 H 3.358725 7.324270 8.676836 7.724876 5.770728 44 H 7.266041 2.101915 2.151014 12.363360 4.910880 45 H 4.092516 8.464628 10.136470 5.635982 7.100461 46 H 2.469944 5.935478 8.095124 5.651433 4.806782 47 H 5.842844 9.923500 11.779714 3.488967 8.902731 48 H 4.861750 7.896808 10.098004 3.487768 7.225416 11 12 13 14 15 11 C 0.000000 12 C 2.543223 0.000000 13 C 2.521268 2.530122 0.000000 14 C 1.530760 3.902274 3.059709 0.000000 15 C 1.507546 2.889619 3.861741 2.489917 0.000000 16 C 3.167158 3.064988 1.393646 3.840416 4.494150 17 C 3.548728 3.660769 1.395493 3.583442 4.888819 18 C 3.671001 4.425494 5.880547 4.269922 2.216366 19 C 4.441276 4.372685 2.449614 4.853830 5.829513 20 C 4.723234 4.816223 2.436807 4.643027 6.145026 21 C 4.797979 2.527926 3.431299 6.002983 5.394150 22 C 3.914100 4.506451 6.162371 4.777040 2.434718 23 C 5.056885 5.074120 2.788932 5.161712 6.512797 24 C 4.940132 5.573230 7.019842 5.312458 3.585359 25 C 5.598275 3.473899 4.010490 6.516038 6.180258 26 C 6.159323 6.718557 8.317252 6.569409 4.720257 27 C 5.225446 5.825477 7.025070 5.364915 4.127874 28 C 7.354486 7.858223 9.422665 7.643700 5.971462 29 C 6.588838 7.107246 8.299332 6.631972 5.513516 30 C 7.537660 8.026582 9.413873 7.669617 6.301486 31 C 8.921580 9.364583 10.722466 8.981629 7.721617 32 H 1.094994 2.806375 2.643630 2.158864 2.117158 33 H 2.859291 1.092724 3.455239 4.189937 2.642559 34 H 2.721682 1.089875 2.897518 4.203623 3.033785 35 H 2.160619 4.172496 3.509747 1.090490 2.738077 36 H 2.170087 4.239830 2.690919 1.092345 3.443602 37 H 2.162231 4.697336 4.010084 1.092016 2.722379 38 H 3.227564 2.450113 2.685749 3.766535 3.750302 39 H 3.735358 3.917138 2.133604 3.577890 4.908530 40 H 5.159329 5.044431 3.426071 5.645388 6.479965 41 H 5.604241 5.735557 3.423561 5.339538 6.999175 42 H 4.942134 2.860792 3.752345 6.229927 5.529032 43 H 4.948848 5.364158 7.159070 5.825740 3.494278 44 H 6.457731 4.456997 4.797700 7.243226 7.037810 45 H 6.334151 6.888513 8.583728 6.863448 4.839113 46 H 4.581217 5.216546 6.173981 4.623420 3.728228 47 H 8.291623 8.766173 10.410446 8.612439 6.866405 48 H 7.060618 7.544455 8.550639 6.972612 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634538 6.767558 0.000000 19 C 1.383904 2.789584 7.991874 0.000000 20 C 2.756200 1.392122 8.106982 2.428093 0.000000 21 C 3.402500 4.185225 6.870429 4.129549 4.805023 22 C 6.652428 7.247182 1.368380 8.008068 8.521576 23 C 2.362373 2.386037 8.617223 1.386673 1.385387 24 C 7.911130 7.745863 1.475047 9.258360 9.117021 25 C 4.534599 4.153305 7.384845 5.131103 4.785684 26 C 9.126018 9.106661 2.508037 10.487483 10.473737 27 C 8.099624 7.516378 2.484434 9.395704 8.888662 28 C 10.322054 10.101110 3.778903 11.674916 11.479532 29 C 9.423141 8.687936 3.763852 10.700857 10.047506 30 C 10.454449 9.913596 4.266657 11.771173 11.286256 31 C 11.808456 11.139308 5.704572 13.109722 12.500584 32 H 2.765996 3.846964 4.314980 3.986045 4.811903 33 H 4.123132 4.471003 3.660349 5.449159 5.722590 34 H 2.941934 4.209995 4.681566 4.229753 5.209775 35 H 4.550990 3.774228 4.071771 5.567067 4.933143 36 H 3.380571 2.959077 5.335432 4.155638 3.803352 37 H 4.574037 4.589841 4.289938 5.531750 5.540682 38 H 3.962600 2.851133 4.918151 5.012457 4.165181 39 H 3.355096 1.083637 6.547220 3.873185 2.148312 40 H 2.153581 3.872219 8.656674 1.082682 3.413420 41 H 3.839241 2.167384 8.869618 3.400583 1.083204 42 H 3.336007 4.693726 7.095638 3.997972 5.204987 43 H 7.568014 8.282272 2.213719 8.915157 9.545101 44 H 5.408839 4.672584 8.125379 5.877769 5.188223 45 H 9.249404 9.498287 2.735430 10.614250 10.840267 46 H 7.331027 6.551355 2.673535 8.582164 7.912623 47 H 11.258031 11.134486 4.655147 12.619843 12.511603 48 H 9.762351 8.771845 4.633909 10.984366 10.096474 21 22 23 24 25 21 C 0.000000 22 C 6.838199 0.000000 23 C 4.756644 8.826316 0.000000 24 C 7.935133 2.536642 9.768471 0.000000 25 C 2.091579 7.702541 5.217827 8.163382 0.000000 26 C 9.018910 3.022464 11.072266 1.401381 9.328765 27 C 8.101071 3.766793 9.714289 1.400870 7.981263 28 C 10.095348 4.404269 12.175071 2.421977 10.203065 29 C 9.281958 4.948105 10.949132 2.422059 8.982809 30 C 10.213270 5.202951 12.118656 2.791747 10.045033 31 C 11.475670 6.616687 13.395676 4.229679 11.164064 32 H 4.769765 4.230417 4.838894 5.697230 5.924867 33 H 3.245611 3.817500 6.102005 4.693255 3.888711 34 H 2.642688 4.445485 5.187912 5.972860 4.134714 35 H 6.321456 4.870245 5.693611 4.863841 6.510986 36 H 5.984502 5.798427 4.302195 6.375525 6.461905 37 H 6.875161 4.677662 5.930532 5.330752 7.535856 38 H 3.770842 5.622410 5.056735 5.623459 3.250906 39 H 4.680338 7.217242 3.372224 7.354292 4.237681 40 H 4.581809 8.524792 2.163078 9.987052 5.829875 41 H 5.641705 9.388904 2.141565 9.781161 5.299767 42 H 1.081186 6.862483 4.882432 8.274403 3.152496 43 H 7.557997 1.079927 9.796968 2.941671 8.488618 44 H 3.135929 8.551815 5.751287 8.775357 1.080509 45 H 9.163348 2.726814 11.317342 2.162018 9.695105 46 H 7.455804 4.031228 8.803535 2.146727 7.219615 47 H 10.969726 5.068014 13.169687 3.406306 11.139769 48 H 9.611218 5.890360 11.100902 3.406728 9.087104 26 27 28 29 30 26 C 0.000000 27 C 2.416578 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791009 1.386783 2.428652 0.000000 30 C 2.407461 2.407661 1.400236 1.399192 0.000000 31 C 3.721604 3.722235 2.455587 2.455154 1.437932 32 H 6.805456 6.152692 8.075672 7.531714 8.391819 33 H 5.793279 4.972691 6.892855 6.217054 7.073946 34 H 7.003653 6.440616 8.236112 7.761928 8.569114 35 H 6.184241 4.662908 7.124733 5.846286 6.978762 36 H 7.651228 6.349772 8.708961 7.585360 8.679135 37 H 6.461386 5.534656 7.555047 6.775412 7.690709 38 H 6.962331 5.267830 7.825241 6.357861 7.561294 39 H 8.745092 6.945687 9.631613 8.025317 9.311056 40 H 11.157963 10.231103 12.393760 11.563091 12.578292 41 H 11.162424 9.422372 12.094507 10.502166 11.793638 42 H 9.288420 8.601671 10.444458 9.837234 10.692672 43 H 2.915981 4.304278 4.246652 5.302429 5.276815 44 H 9.947462 8.449247 10.720954 9.341856 10.442998 45 H 1.084499 3.404067 2.133929 3.875382 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394273 47 H 2.149150 3.875449 1.084098 3.409381 2.156989 48 H 3.875185 2.150572 3.409268 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801046 0.000000 33 H 8.399609 3.328919 0.000000 34 H 9.947825 2.561933 1.782523 0.000000 35 H 8.227344 3.061646 4.270116 4.699868 0.000000 36 H 9.963731 2.502272 4.748161 4.521632 1.777464 37 H 9.003310 2.488045 4.909269 4.831432 1.774747 38 H 8.741812 4.038729 2.568351 3.507202 3.450930 39 H 10.468051 4.301455 4.513847 4.670660 3.444691 40 H 13.943334 4.520754 6.127491 4.696136 6.453128 41 H 12.943842 5.786145 6.577169 6.217185 5.484392 42 H 12.001759 4.678485 3.636291 2.534583 6.707315 43 H 6.618865 5.166475 4.632363 5.207329 5.932844 44 H 11.473930 6.865014 4.778358 5.186514 7.124919 45 H 4.587333 6.825695 5.997521 7.007538 6.639643 46 H 4.600625 5.592896 4.469296 5.940830 3.822558 47 H 2.674416 8.950975 7.787434 9.076102 8.139442 48 H 2.673186 8.068182 6.702821 8.301846 6.074660 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964137 4.801384 0.000000 39 H 3.096305 4.633140 2.389514 0.000000 40 H 4.974699 6.200457 5.988251 4.955802 0.000000 41 H 4.460794 6.230404 4.724388 2.501725 4.297707 42 H 6.205149 6.991516 4.582175 5.346176 4.213014 43 H 6.842648 5.654768 6.600754 8.272201 9.365758 44 H 7.148742 8.296967 3.767928 4.598493 6.605206 45 H 7.950896 6.661104 7.482276 9.248880 11.196916 46 H 5.533800 4.945424 4.346668 5.923855 9.469189 47 H 9.689196 8.460542 8.859454 10.691194 13.301568 48 H 7.840909 7.199161 6.450464 8.003964 11.903148 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.431299 7.513765 0.000000 44 H 5.502561 4.168939 9.341203 0.000000 45 H 11.600584 9.311118 2.266888 10.393109 0.000000 46 H 8.400529 8.023738 4.774189 7.655972 4.295455 47 H 13.147625 11.272047 4.702547 11.668163 2.461193 48 H 10.446540 10.256977 6.322313 9.331666 4.959525 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484509 4.302026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894040 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6257993871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 -0.000003 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255286 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001772 -0.000003971 -0.000002122 2 9 0.000000296 -0.000002501 0.000000105 3 9 0.000001034 0.000001363 0.000001215 4 8 -0.000001289 0.000001781 0.000001589 5 7 0.000003670 -0.000001390 0.000003712 6 7 0.000001821 -0.000000082 -0.000003194 7 7 -0.000001376 -0.000001356 0.000003512 8 7 -0.000002684 -0.000002937 0.000003112 9 7 0.000000513 0.000003209 -0.000001777 10 6 -0.000000808 0.000000259 -0.000000263 11 6 0.000000066 -0.000001826 -0.000002228 12 6 -0.000001738 -0.000001231 0.000001939 13 6 0.000001821 0.000001144 -0.000000411 14 6 0.000000100 0.000001184 -0.000002907 15 6 -0.000001139 -0.000001324 0.000000763 16 6 -0.000002301 -0.000001114 -0.000000111 17 6 -0.000000036 0.000001869 0.000001057 18 6 -0.000000498 -0.000001959 -0.000002440 19 6 0.000002673 -0.000000711 0.000002715 20 6 -0.000000604 0.000002306 0.000001426 21 6 -0.000000616 -0.000001453 0.000004395 22 6 0.000000500 -0.000001910 -0.000001838 23 6 -0.000002179 0.000001089 -0.000001830 24 6 0.000000263 0.000000023 -0.000001513 25 6 0.000000836 0.000003035 0.000007205 26 6 0.000000430 -0.000001432 -0.000001406 27 6 -0.000000176 0.000001175 -0.000001061 28 6 0.000000983 -0.000000439 -0.000001296 29 6 -0.000000565 0.000002353 -0.000001520 30 6 -0.000000264 0.000001574 -0.000001978 31 6 -0.000001755 0.000001288 -0.000000094 32 1 0.000000866 -0.000001114 -0.000002448 33 1 0.000000171 -0.000001579 0.000000736 34 1 0.000001266 -0.000002019 0.000001224 35 1 -0.000000192 0.000002045 -0.000002379 36 1 0.000000045 0.000001580 -0.000002509 37 1 0.000000091 0.000000748 -0.000003764 38 1 -0.000000777 0.000001047 0.000001886 39 1 -0.000000581 0.000002961 0.000000603 40 1 -0.000000256 -0.000001571 -0.000000400 41 1 -0.000000819 0.000003436 0.000000905 42 1 0.000001246 -0.000002813 0.000003695 43 1 0.000000678 -0.000003720 -0.000001908 44 1 -0.000000372 0.000000867 0.000005944 45 1 0.000000617 -0.000002193 -0.000002827 46 1 -0.000000414 0.000001927 -0.000000613 47 1 0.000000269 -0.000000920 -0.000002472 48 1 -0.000000585 0.000003306 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007205 RMS 0.000001948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001838 RMS 0.000000492 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= -5.13D-10 DEPred=-5.17D-10 R= 9.91D-01 Trust test= 9.91D-01 RLast= 3.68D-04 DXMaxT set to 1.64D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00092 0.00265 0.00446 0.00518 0.00738 Eigenvalues --- 0.00836 0.00938 0.01343 0.01353 0.01512 Eigenvalues --- 0.01553 0.01796 0.01815 0.02060 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02179 0.02183 Eigenvalues --- 0.02186 0.02197 0.02204 0.02209 0.02214 Eigenvalues --- 0.02237 0.02256 0.02273 0.02281 0.02296 Eigenvalues --- 0.02436 0.02501 0.02557 0.02796 0.03965 Eigenvalues --- 0.04577 0.04882 0.05208 0.05451 0.05646 Eigenvalues --- 0.05712 0.05784 0.05828 0.06705 0.07148 Eigenvalues --- 0.07603 0.08165 0.08471 0.09249 0.12525 Eigenvalues --- 0.14803 0.15494 0.15939 0.15982 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16015 Eigenvalues --- 0.16020 0.16056 0.16174 0.16524 0.17102 Eigenvalues --- 0.17405 0.19331 0.20348 0.21767 0.22032 Eigenvalues --- 0.22518 0.22745 0.23421 0.23939 0.24093 Eigenvalues --- 0.24294 0.24604 0.24868 0.24941 0.25024 Eigenvalues --- 0.25236 0.25305 0.25981 0.26167 0.27488 Eigenvalues --- 0.28278 0.28614 0.29407 0.30706 0.31537 Eigenvalues --- 0.32521 0.33032 0.33963 0.34053 0.34518 Eigenvalues --- 0.34569 0.34597 0.34852 0.34907 0.35165 Eigenvalues --- 0.35471 0.35480 0.35532 0.35560 0.35625 Eigenvalues --- 0.35707 0.35860 0.35980 0.36158 0.36463 Eigenvalues --- 0.37071 0.39876 0.40038 0.41906 0.42649 Eigenvalues --- 0.43032 0.43766 0.44292 0.45801 0.46232 Eigenvalues --- 0.46725 0.46910 0.47281 0.47551 0.47598 Eigenvalues --- 0.48084 0.49275 0.49574 0.50795 0.52712 Eigenvalues --- 0.53223 0.53904 0.55153 0.56819 0.61182 Eigenvalues --- 0.64186 0.65993 1.30453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.63181359D-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= 9.19488334D-04 Quartic linear search produced a step of -0.09571. Iteration 1 RMS(Cart)= 0.00005105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00001 -0.00001 3.29666 R2 3.24136 -0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44978 0.00000 -0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00001 -0.00001 2.60907 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.93958 0.00000 0.00000 0.00000 0.00000 2.93958 R17 2.92477 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00001 0.00001 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61520 -0.00000 0.00000 -0.00000 -0.00000 2.61520 R30 2.63073 -0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 0.00000 2.58587 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64607 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87575 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26351 0.00000 0.00000 -0.00001 -0.00001 2.26350 A6 1.95010 -0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 -0.00000 1.79326 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92929 -0.00000 0.00000 -0.00001 -0.00001 1.92928 A12 1.92116 0.00000 0.00000 0.00001 0.00001 1.92117 A13 1.91107 -0.00000 -0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94107 -0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A22 1.89918 0.00000 -0.00000 0.00000 0.00000 1.89918 A23 1.87771 0.00000 -0.00000 0.00000 0.00000 1.87771 A24 1.89421 -0.00000 -0.00000 -0.00000 -0.00000 1.89420 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91133 -0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90301 0.00000 -0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 -0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11379 0.00000 -0.00000 0.00001 0.00001 2.11379 A38 2.18061 -0.00000 0.00000 -0.00001 -0.00001 2.18060 A39 2.07456 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1.92124 A58 2.10961 -0.00000 -0.00000 0.00000 0.00000 2.10961 A59 2.25230 0.00000 -0.00000 0.00000 0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 -0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 -0.00000 0.00000 0.00000 2.13467 A63 2.11788 0.00000 0.00000 -0.00000 0.00000 2.11788 A64 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 -0.00000 0.00000 0.00000 2.00086 A67 2.12476 -0.00000 0.00000 -0.00001 -0.00001 2.12476 A68 2.15756 0.00000 -0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09992 0.00000 -0.00000 0.00000 0.00000 2.09992 A71 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 -0.00000 0.00000 -0.00000 2.07700 A74 2.10043 0.00000 -0.00000 0.00000 0.00000 2.10043 A75 2.08682 -0.00000 -0.00000 0.00000 0.00000 2.08682 A76 2.10246 0.00000 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-0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 -0.00000 0.00000 0.00000 3.13412 D120 -0.00435 0.00000 -0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 -0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.766121D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550243 2.613091 2 9 0 -3.555638 -0.925082 1.740154 3 9 0 -6.938581 -0.986912 -1.491859 4 8 0 -0.783440 0.307272 -1.221423 5 7 0 -2.204368 2.004693 0.784758 6 7 0 1.569344 -1.036715 0.238601 7 7 0 -1.995126 2.742719 -0.324976 8 7 0 -3.830368 3.466242 0.764891 9 7 0 8.697235 0.779580 -1.731486 10 6 0 -1.506742 -0.179299 -0.116416 11 6 0 -0.867493 -1.537584 0.291250 12 6 0 -1.388235 0.834165 1.047328 13 6 0 -2.976255 -0.397466 -0.489814 14 6 0 -0.783594 -2.491042 -0.903366 15 6 0 0.498882 -1.349173 0.899707 16 6 0 -3.934667 -0.764763 0.452947 17 6 0 -3.420170 -0.237142 -1.803066 18 6 0 2.669322 -0.932463 1.066495 19 6 0 -5.270038 -0.968960 0.152493 20 6 0 -4.751875 -0.432997 -2.158328 21 6 0 -3.307258 2.438520 1.413095 22 6 0 2.416520 -1.173458 2.389552 23 6 0 -5.651675 -0.795641 -1.169318 24 6 0 3.974134 -0.574148 0.479258 25 6 0 -2.994002 3.608082 -0.292392 26 6 0 5.158272 -0.666222 1.223040 27 6 0 4.034639 -0.132331 -0.848739 28 6 0 6.375582 -0.316907 0.660482 29 6 0 5.247491 0.217994 -1.422699 30 6 0 6.421315 0.127366 -0.666619 31 6 0 7.682006 0.488623 -1.256361 32 1 0 -1.519267 -1.969139 1.058036 33 1 0 -0.343987 1.144535 1.132547 34 1 0 -1.719527 0.407355 1.993850 35 1 0 -0.125518 -2.073287 -1.665984 36 1 0 -1.773742 -2.651104 -1.336037 37 1 0 -0.383488 -3.455189 -0.582690 38 1 0 -1.026886 1.242015 -1.341420 39 1 0 -2.694966 0.040103 -2.559032 40 1 0 -5.980305 -1.249818 0.919852 41 1 0 -5.093339 -0.309556 -3.178865 42 1 0 -3.675375 1.985439 2.323133 43 1 0 3.095861 -1.143168 3.228492 44 1 0 -3.115496 4.364867 -1.053979 45 1 0 5.135477 -1.024444 2.246414 46 1 0 3.117859 -0.065213 -1.422377 47 1 0 7.289716 -0.391363 1.238481 48 1 0 5.291205 0.562076 -2.449925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445413 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531047 4.239660 6.295539 0.000000 5 N 4.975634 3.364863 6.045285 2.987480 0.000000 6 N 2.561237 5.341589 8.682268 3.077915 4.877433 7 N 5.885774 4.489179 6.301548 2.864124 1.349064 8 N 7.045249 4.506700 5.880858 4.817500 2.186411 9 N 9.345178 12.848777 15.737111 9.506127 11.255102 10 C 3.802562 2.863743 5.661180 1.407465 2.463457 11 C 2.834405 3.114580 6.351444 2.387202 3.818182 12 C 3.569877 2.876213 6.369469 2.406371 1.450914 13 C 4.990267 2.363646 4.129354 2.416681 2.826785 14 C 3.953173 4.138195 6.363380 2.816330 5.007993 15 C 1.744517 4.162372 7.820913 2.981166 4.309198 16 C 5.225497 1.351395 3.585404 3.725990 3.282365 17 C 6.219736 3.611928 3.610848 2.754459 3.633296 18 C 2.534986 6.261310 9.942834 4.323549 5.697290 19 C 6.536941 2.337041 2.342702 4.862712 4.317489 20 C 7.373951 4.107468 2.352167 4.144184 4.592808 21 C 5.820467 3.388581 5.775713 4.225229 1.341410 22 C 1.715254 6.012494 10.130059 5.046925 5.833405 23 C 7.480776 3.588196 1.340428 4.991877 4.852238 24 C 3.981017 7.642675 11.096983 5.128715 6.702061 25 C 7.009198 4.999626 6.173523 4.079832 2.086775 26 C 4.698375 8.733077 12.401910 6.498232 7.844382 27 C 4.972933 8.058730 11.025220 4.852425 6.794144 28 C 6.073651 10.008232 13.503645 7.428510 8.889365 29 C 6.290339 9.423659 12.245690 6.034949 7.974670 30 C 6.755902 10.316967 13.431660 7.228324 8.946131 31 C 8.189584 11.715900 14.696743 8.467461 10.208086 32 H 2.789326 2.387917 6.069242 3.304454 4.041706 33 H 3.266277 3.868748 7.410752 2.536790 2.078905 34 H 3.217852 2.282774 6.429050 3.350262 2.061181 35 H 4.400562 4.968489 6.901331 2.509493 5.192078 36 H 4.818510 3.951868 5.428571 3.121830 5.134166 37 H 3.891683 4.675423 7.063160 3.837193 5.915727 38 H 5.159578 4.537290 6.319722 0.973350 2.547308 39 H 6.419044 4.489470 4.494650 2.348299 3.909122 40 H 6.954438 2.580186 2.608403 5.832408 4.986762 41 H 8.326229 5.190390 2.590312 4.773603 5.423303 42 H 5.678147 2.970747 5.834171 4.872721 2.128575 43 H 2.451383 6.819468 11.090364 6.079021 6.631236 44 H 7.964995 5.998706 6.591605 4.683013 3.127544 45 H 4.424006 8.706415 12.639580 6.988057 8.073750 46 H 4.904947 7.434820 10.098829 3.924189 6.122259 47 H 6.774496 10.870062 14.500134 8.468475 9.802274 48 H 7.116497 9.901265 12.364665 6.202859 8.290231 6 7 8 9 10 6 N 0.000000 7 N 5.225628 0.000000 8 N 7.050567 2.253754 0.000000 9 N 7.614920 10.961696 13.053386 0.000000 10 C 3.213022 2.969883 4.412018 10.375406 0.000000 11 C 2.488336 4.469036 5.834487 10.047125 1.555561 12 C 3.591867 2.427779 3.601612 10.461429 1.547726 13 C 4.647763 3.294017 4.151148 11.798202 1.531826 14 C 2.992569 5.403202 6.896024 10.063243 2.546839 15 C 1.296371 4.946059 6.476789 8.869484 2.534490 16 C 5.514892 4.082819 4.243771 12.912075 2.561593 17 C 5.450044 3.618711 4.525231 12.160196 2.551341 18 C 1.380663 6.099199 7.854014 6.862618 4.405230 19 C 6.840260 4.972885 4.703052 14.201813 3.854643 20 C 6.787308 4.587594 4.959683 13.510407 3.842480 21 C 6.102290 2.198890 1.322885 12.519917 3.526222 22 C 2.315815 6.493669 7.949211 7.761745 4.760275 23 C 7.360942 5.157834 5.022148 14.446057 4.320757 24 C 2.460670 6.876079 8.792984 5.387732 5.527272 25 C 6.533010 1.321993 1.355535 12.114307 4.072734 26 C 3.739891 8.073929 9.903676 4.831545 6.815691 27 C 2.842164 6.700620 8.798401 4.832248 5.589760 28 C 4.878117 8.966671 10.885060 3.509112 7.921713 29 C 4.226461 7.748208 9.886566 3.508770 6.890855 30 C 5.071108 8.820050 10.876319 2.595984 7.953041 31 C 6.475045 9.979746 12.061776 1.158054 9.283248 32 H 3.328725 4.933636 5.913584 10.941380 2.140799 33 H 3.036088 2.721181 4.204800 9.491026 2.159733 34 H 3.997863 3.302550 3.914432 11.069128 2.200606 35 H 2.752177 5.337382 7.093761 9.272761 2.810005 36 H 4.032612 5.492230 6.787160 11.025758 2.769221 37 H 3.215134 6.409201 7.848768 10.085263 3.494362 38 H 3.798616 2.054936 4.152499 9.742922 1.936758 39 H 5.212545 3.575600 4.906733 11.446131 2.725139 40 H 7.583318 5.776815 5.185312 15.052516 4.715148 41 H 7.523243 5.201922 5.604013 13.909028 4.717969 42 H 6.402013 3.226328 2.155207 13.075761 3.916690 43 H 3.358725 7.324302 8.676902 7.724878 5.770738 44 H 7.266057 2.101914 2.151014 12.363411 4.910862 45 H 4.092526 8.464577 10.136446 5.635983 7.100445 46 H 2.469932 5.935603 8.095256 5.651430 4.806816 47 H 5.842850 9.923466 11.779714 3.488971 8.902719 48 H 4.861744 7.896913 10.098134 3.487765 7.225441 11 12 13 14 15 11 C 0.000000 12 C 2.543230 0.000000 13 C 2.521271 2.530124 0.000000 14 C 1.530761 3.902281 3.059714 0.000000 15 C 1.507547 2.889631 3.861748 2.489916 0.000000 16 C 3.167168 3.064992 1.393649 3.840428 4.494161 17 C 3.548728 3.660766 1.395491 3.583443 4.888821 18 C 3.671000 4.425507 5.880550 4.269912 2.216365 19 C 4.441282 4.372686 2.449612 4.853839 5.829522 20 C 4.723237 4.816223 2.436806 4.643030 6.145031 21 C 4.797957 2.527922 3.431245 6.002954 5.394153 22 C 3.914103 4.506471 6.162381 4.777035 2.434718 23 C 5.056890 5.074121 2.788931 5.161717 6.512803 24 C 4.940132 5.573244 7.019845 5.312448 3.585361 25 C 5.598263 3.473895 4.010449 6.516018 6.180268 26 C 6.159329 6.718540 8.317249 6.569424 4.720262 27 C 5.225439 5.825525 7.025081 5.364873 4.127874 28 C 7.354489 7.858210 9.422661 7.643708 5.971465 29 C 6.588831 7.107289 8.299341 6.631935 5.513516 30 C 7.537658 8.026597 9.413875 7.669604 6.301488 31 C 8.921578 9.364596 10.722467 8.981614 7.721618 32 H 1.094993 2.806385 2.643636 2.158865 2.117157 33 H 2.859301 1.092724 3.455237 4.189942 2.642579 34 H 2.721689 1.089875 2.897532 4.203633 3.033789 35 H 2.160618 4.172504 3.509766 1.090490 2.738062 36 H 2.170087 4.239829 2.690914 1.092345 3.443602 37 H 2.162231 4.697343 4.010080 1.092016 2.722385 38 H 3.227566 2.450108 2.685735 3.766536 3.750316 39 H 3.735353 3.917130 2.133601 3.577886 4.908526 40 H 5.159341 5.044437 3.426073 5.645402 6.479980 41 H 5.604242 5.735556 3.423560 5.339539 6.999178 42 H 4.942109 2.860791 3.752290 6.229894 5.529033 43 H 4.948851 5.364181 7.159083 5.825735 3.494278 44 H 6.457716 4.456992 4.797655 7.243200 7.037818 45 H 6.334163 6.888473 8.583720 6.863484 4.839120 46 H 4.581203 5.216628 6.174001 4.623348 3.728225 47 H 8.291630 8.766145 10.410438 8.612461 6.866411 48 H 7.060607 7.544516 8.550653 6.972557 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373328 0.000000 18 C 6.634549 6.767553 0.000000 19 C 1.383902 2.789584 7.991882 0.000000 20 C 2.756203 1.392123 8.106979 2.428094 0.000000 21 C 3.402433 4.185166 6.870456 4.129473 4.804955 22 C 6.652447 7.247186 1.368381 8.008086 8.521584 23 C 2.362374 2.386037 8.617225 1.386675 1.385385 24 C 7.911141 7.745858 1.475049 9.258367 9.117017 25 C 4.534551 4.153251 7.384873 5.131040 4.785619 26 C 9.126022 9.106651 2.508039 10.487486 10.473731 27 C 8.099641 7.516376 2.484436 9.395713 8.888658 28 C 10.322058 10.101099 3.778904 11.674917 11.479523 29 C 9.423156 8.687933 3.763853 10.700864 10.047500 30 C 10.454458 9.913588 4.266658 11.771177 11.286247 31 C 11.808463 11.139298 5.704572 13.109724 12.500573 32 H 2.766010 3.846967 4.314980 3.986057 4.811910 33 H 4.123137 4.470991 3.660371 5.449160 5.722582 34 H 2.941953 4.210005 4.681569 4.229772 5.209790 35 H 4.551013 3.774249 4.071738 5.567089 4.933167 36 H 3.380583 2.959064 5.335420 4.155649 3.803345 37 H 4.574036 4.589835 4.289943 5.531744 5.540675 38 H 3.962588 2.851111 4.918167 5.012437 4.165158 39 H 3.355098 1.083637 6.547207 3.873185 2.148315 40 H 2.153582 3.872220 8.656689 1.082682 3.413419 41 H 3.839244 2.167385 8.869611 3.400585 1.083204 42 H 3.335932 4.693668 7.095666 3.997887 5.204919 43 H 7.568035 8.282278 2.213722 8.915177 9.545110 44 H 5.408787 4.672520 8.125407 5.877699 5.188143 45 H 9.249404 9.498275 2.735432 10.614251 10.840262 46 H 7.331052 6.551359 2.673536 8.582178 7.912622 47 H 11.258031 11.134472 4.655149 12.619842 12.511593 48 H 9.762371 8.771844 4.633911 10.984376 10.096467 21 22 23 24 25 21 C 0.000000 22 C 6.838237 0.000000 23 C 4.756569 8.826328 0.000000 24 C 7.935167 2.536643 9.768472 0.000000 25 C 2.091576 7.702577 5.217758 8.163418 0.000000 26 C 9.018910 3.022456 11.072265 1.401382 9.328760 27 C 8.101149 3.766800 9.714290 1.400871 7.981353 28 C 10.095355 4.404263 12.175067 2.421976 10.203068 29 C 9.282036 4.948110 10.949131 2.422059 8.982900 30 C 10.213314 5.202952 12.118652 2.791747 10.045080 31 C 11.475714 6.616686 13.395669 4.229678 11.164112 32 H 4.769741 4.230422 4.838904 5.697231 5.924853 33 H 3.245624 3.817533 6.102001 4.693274 3.888713 34 H 2.642688 4.445496 5.187930 5.972864 4.134712 35 H 6.321440 4.870218 5.693634 4.863807 6.510983 36 H 5.984453 5.798427 4.302197 6.375509 6.461860 37 H 6.875128 4.677666 5.930524 5.330760 7.535837 38 H 3.770819 5.622429 5.056712 5.623478 3.250889 39 H 4.680288 7.217237 3.372224 7.354278 4.237635 40 H 4.581736 8.524818 2.163077 9.987067 5.829814 41 H 5.641640 9.388908 2.141564 9.781152 5.299700 42 H 1.081186 6.862524 4.882354 8.274439 3.152493 43 H 7.558047 1.079927 9.796983 2.941673 8.488665 44 H 3.135928 8.551852 5.751204 8.775394 1.080509 45 H 9.163313 2.726797 11.317341 2.162019 9.695064 46 H 7.455917 4.031239 8.803538 2.146727 7.219751 47 H 10.969712 5.068005 13.169682 3.406306 11.139748 48 H 9.611323 5.890368 11.100900 3.406728 9.087230 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385762 2.791385 0.000000 29 C 2.791009 1.386783 2.428652 0.000000 30 C 2.407462 2.407662 1.400238 1.399191 0.000000 31 C 3.721603 3.722234 2.455588 2.455153 1.437931 32 H 6.805464 6.152685 8.075677 7.531707 8.391819 33 H 5.793262 4.972751 6.892842 6.217104 7.073963 34 H 7.003629 6.440652 8.236092 7.761959 8.569119 35 H 6.184231 4.662843 7.124718 5.846227 6.978726 36 H 7.651238 6.349722 8.708963 7.585311 8.679112 37 H 6.461431 5.534620 7.555085 6.775383 7.690715 38 H 6.962327 5.267883 7.825240 6.357911 7.561316 39 H 8.745073 6.945677 9.631592 8.025305 9.311038 40 H 11.157974 10.231119 12.393770 11.563106 12.578303 41 H 11.162415 9.422361 12.094494 10.502152 11.793623 42 H 9.288425 8.601747 10.444470 9.837310 10.692718 43 H 2.915966 4.304290 4.246641 5.302439 5.276817 44 H 9.947458 8.449340 10.720959 9.341952 10.443048 45 H 1.084498 3.404068 2.133928 3.875383 3.386119 46 H 3.394515 1.083537 3.874844 2.148381 3.394272 47 H 2.149149 3.875450 1.084098 3.409381 2.156990 48 H 3.875185 2.150571 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399623 3.328934 0.000000 34 H 9.947829 2.561947 1.782523 0.000000 35 H 8.227308 3.061645 4.270115 4.699876 0.000000 36 H 9.963705 2.502283 4.748156 4.521644 1.777465 37 H 9.003315 2.488036 4.909283 4.831439 1.774748 38 H 8.741833 4.038729 2.568340 3.507198 3.450946 39 H 10.468032 4.301453 4.513827 4.670663 3.444708 40 H 13.943343 4.520771 6.127499 4.696161 6.453153 41 H 12.943823 5.786150 6.577158 6.217198 5.484415 42 H 12.001806 4.678457 3.636312 2.534585 6.707295 43 H 6.618866 5.166480 4.632399 5.207342 5.932815 44 H 11.473983 6.864997 4.778358 5.186512 7.124911 45 H 4.587332 6.825710 5.997474 7.007490 6.639653 46 H 4.600624 5.592881 4.469397 5.940894 3.822459 47 H 2.674416 8.950985 7.787402 9.076067 8.139439 48 H 2.673186 8.068171 6.702892 8.301894 6.074585 36 37 38 39 40 36 H 0.000000 37 H 1.773948 0.000000 38 H 3.964114 4.801391 0.000000 39 H 3.096282 4.633133 2.389490 0.000000 40 H 4.974717 6.200456 5.988234 4.955802 0.000000 41 H 4.460783 6.230396 4.724364 2.501729 4.297706 42 H 6.205101 6.991478 4.582154 5.346127 4.212931 43 H 6.842648 5.654769 6.600776 8.272197 9.365788 44 H 7.148687 8.296943 3.767907 4.598437 6.605136 45 H 7.950930 6.661180 7.482253 9.248860 11.196927 46 H 5.533719 4.945345 4.346758 5.923851 9.469208 47 H 9.689213 8.460600 8.859440 10.691172 13.301576 48 H 7.840839 7.199106 6.450533 8.003955 11.903163 41 42 43 44 45 41 H 0.000000 42 H 6.127773 0.000000 43 H 10.431305 7.513820 0.000000 44 H 5.502475 4.168937 9.341251 0.000000 45 H 11.600577 9.311090 2.266850 10.393067 0.000000 46 H 8.400519 8.023843 4.774208 7.656112 4.295455 47 H 13.147612 11.272041 4.702529 11.668143 2.461192 48 H 10.446524 10.257076 6.322327 9.331801 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484508 4.302026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894061 0.0617342 0.0598184 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6267494853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 -0.000004 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255286 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001955 -0.000002618 -0.000000321 2 9 0.000000716 -0.000002524 0.000000031 3 9 0.000000446 0.000001373 0.000000808 4 8 -0.000000163 0.000001342 0.000001760 5 7 0.000002788 -0.000001163 0.000004340 6 7 -0.000000252 0.000000665 -0.000002911 7 7 -0.000001740 0.000001444 0.000005585 8 7 0.000000560 -0.000000132 0.000006784 9 7 0.000000416 0.000002978 -0.000001565 10 6 -0.000001418 0.000000484 -0.000000996 11 6 0.000000423 -0.000001679 -0.000001944 12 6 -0.000000502 -0.000002343 0.000002042 13 6 0.000001317 0.000000304 0.000002271 14 6 -0.000000048 0.000002125 -0.000002233 15 6 -0.000000321 -0.000001870 -0.000002407 16 6 -0.000000439 -0.000000637 -0.000001524 17 6 -0.000000661 0.000001738 0.000000410 18 6 0.000001859 -0.000001707 -0.000001131 19 6 0.000000986 -0.000000749 0.000001399 20 6 0.000000292 0.000002661 0.000000907 21 6 -0.000002522 -0.000002935 0.000002838 22 6 -0.000000502 -0.000002770 -0.000002945 23 6 -0.000001767 0.000000677 0.000000273 24 6 -0.000000442 0.000000127 -0.000001753 25 6 -0.000000110 -0.000000439 0.000002062 26 6 -0.000000602 -0.000001640 -0.000001488 27 6 0.000000071 0.000000921 0.000000035 28 6 0.000001866 0.000000204 -0.000002685 29 6 -0.000000640 0.000002558 -0.000002087 30 6 -0.000000605 0.000000891 -0.000000495 31 6 -0.000001217 0.000001797 -0.000000668 32 1 0.000000276 -0.000001100 -0.000002298 33 1 0.000000251 -0.000001552 0.000001057 34 1 0.000001027 -0.000002291 0.000001327 35 1 -0.000000258 0.000001888 -0.000002634 36 1 -0.000000077 0.000001449 -0.000002601 37 1 0.000000246 0.000000588 -0.000003846 38 1 -0.000000394 0.000001217 0.000001650 39 1 -0.000001039 0.000002772 0.000000454 40 1 -0.000000004 -0.000001539 -0.000000302 41 1 -0.000000797 0.000003421 0.000001000 42 1 0.000001281 -0.000003306 0.000003645 43 1 0.000000524 -0.000003851 -0.000001841 44 1 -0.000000524 0.000001212 0.000006253 45 1 0.000000719 -0.000002221 -0.000002853 46 1 -0.000000630 0.000001950 -0.000000755 47 1 0.000000163 -0.000000961 -0.000002467 48 1 -0.000000507 0.000003243 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006784 RMS 0.000001895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001651 RMS 0.000000377 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= -1.92D-10 DEPred=-2.77D-10 R= 6.94D-01 Trust test= 6.94D-01 RLast= 2.40D-04 DXMaxT set to 1.64D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00100 0.00257 0.00441 0.00521 0.00657 Eigenvalues --- 0.00765 0.00937 0.01278 0.01376 0.01491 Eigenvalues --- 0.01542 0.01796 0.01828 0.02061 0.02086 Eigenvalues --- 0.02098 0.02147 0.02151 0.02179 0.02183 Eigenvalues --- 0.02187 0.02198 0.02207 0.02209 0.02214 Eigenvalues --- 0.02237 0.02257 0.02273 0.02282 0.02297 Eigenvalues --- 0.02445 0.02499 0.02521 0.02796 0.04028 Eigenvalues --- 0.04871 0.05121 0.05217 0.05616 0.05652 Eigenvalues --- 0.05713 0.05813 0.06626 0.06714 0.07002 Eigenvalues --- 0.07684 0.08449 0.08496 0.09262 0.12423 Eigenvalues --- 0.14819 0.15673 0.15939 0.15987 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16018 Eigenvalues --- 0.16023 0.16062 0.16146 0.16621 0.17202 Eigenvalues --- 0.17423 0.19375 0.20349 0.21983 0.22305 Eigenvalues --- 0.22693 0.23218 0.23410 0.23919 0.24052 Eigenvalues --- 0.24296 0.24551 0.24878 0.24919 0.25001 Eigenvalues --- 0.25235 0.25337 0.25975 0.26283 0.27503 Eigenvalues --- 0.28581 0.28804 0.29410 0.30893 0.31669 Eigenvalues --- 0.32601 0.33322 0.33985 0.34168 0.34516 Eigenvalues --- 0.34571 0.34622 0.34761 0.34897 0.35263 Eigenvalues --- 0.35473 0.35483 0.35523 0.35595 0.35627 Eigenvalues --- 0.35701 0.35890 0.35992 0.36165 0.36627 Eigenvalues --- 0.37168 0.39924 0.40209 0.41907 0.42630 Eigenvalues --- 0.43141 0.43907 0.44693 0.45883 0.46598 Eigenvalues --- 0.46783 0.46947 0.47276 0.47514 0.47597 Eigenvalues --- 0.48019 0.49346 0.50302 0.51095 0.52803 Eigenvalues --- 0.53296 0.53865 0.55271 0.56721 0.61230 Eigenvalues --- 0.64855 0.65344 1.30193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.21826686D-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= 1.00041608D-03 Quartic linear search produced a step of -0.23229. Iteration 1 RMS(Cart)= 0.00008546 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 3.29666 0.00000 0.00000 -0.00000 0.00000 3.29666 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 -0.00000 0.00000 0.00000 2.44979 R11 2.60907 0.00000 0.00000 -0.00000 0.00000 2.60907 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93958 -0.00000 -0.00000 0.00000 0.00000 2.93958 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61520 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58587 -0.00000 -0.00000 -0.00000 -0.00000 2.58587 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87575 0.00000 0.00000 -0.00000 -0.00000 1.87575 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79326 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92928 0.00000 0.00000 -0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 -0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92744 0.00000 0.00000 -0.00000 -0.00000 1.92744 A22 1.89918 0.00000 -0.00000 -0.00000 -0.00000 1.89918 A23 1.87771 0.00000 -0.00000 0.00000 0.00000 1.87771 A24 1.89420 -0.00000 0.00000 -0.00001 -0.00001 1.89420 A25 1.95336 0.00000 -0.00000 0.00001 0.00001 1.95337 A26 1.91133 -0.00000 -0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A35 1.89553 0.00000 -0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11379 0.00000 -0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00001 -0.00000 2.18060 A39 2.07456 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-3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00001 3.13412 D120 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 -0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000558 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-1.333119D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550214 2.613113 2 9 0 -3.555639 -0.925032 1.740170 3 9 0 -6.938578 -0.986925 -1.491846 4 8 0 -0.783432 0.307244 -1.221427 5 7 0 -2.204349 2.004703 0.784734 6 7 0 1.569340 -1.036724 0.238611 7 7 0 -1.995113 2.742712 -0.325012 8 7 0 -3.830366 3.466235 0.764833 9 7 0 8.697219 0.779609 -1.731479 10 6 0 -1.506738 -0.179306 -0.116414 11 6 0 -0.867496 -1.537589 0.291269 12 6 0 -1.388219 0.834176 1.047315 13 6 0 -2.976251 -0.397470 -0.489808 14 6 0 -0.783597 -2.491060 -0.903336 15 6 0 0.498879 -1.349175 0.899724 16 6 0 -3.934666 -0.764741 0.452959 17 6 0 -3.420163 -0.237178 -1.803066 18 6 0 2.669318 -0.932463 1.066503 19 6 0 -5.270037 -0.968939 0.152508 20 6 0 -4.751868 -0.433035 -2.158325 21 6 0 -3.307251 2.438526 1.413054 22 6 0 2.416518 -1.173435 2.389564 23 6 0 -5.651672 -0.795651 -1.169307 24 6 0 3.974128 -0.574145 0.479264 25 6 0 -2.993999 3.608062 -0.292453 26 6 0 5.158286 -0.666375 1.222993 27 6 0 4.034607 -0.132170 -0.848681 28 6 0 6.375595 -0.317050 0.660436 29 6 0 5.247456 0.218165 -1.422641 30 6 0 6.421302 0.127385 -0.666612 31 6 0 7.681991 0.488648 -1.256354 32 1 0 -1.519275 -1.969131 1.058058 33 1 0 -0.343968 1.144543 1.132514 34 1 0 -1.719498 0.407384 1.993851 35 1 0 -0.125526 -2.073313 -1.665962 36 1 0 -1.773747 -2.651132 -1.336001 37 1 0 -0.383487 -3.455202 -0.582648 38 1 0 -1.026882 1.241983 -1.341447 39 1 0 -2.694958 0.040042 -2.559039 40 1 0 -5.980309 -1.249775 0.919871 41 1 0 -5.093330 -0.309619 -3.178865 42 1 0 -3.675364 1.985458 2.323100 43 1 0 3.095858 -1.143119 3.228504 44 1 0 -3.115496 4.364835 -1.054053 45 1 0 5.135508 -1.024733 2.246320 46 1 0 3.117809 -0.064937 -1.422278 47 1 0 7.289747 -0.391626 1.238390 48 1 0 5.291153 0.562372 -2.449826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531042 4.239657 6.295540 0.000000 5 N 4.975625 3.364847 6.045294 2.987483 0.000000 6 N 2.561239 5.341587 8.682259 3.077904 4.877423 7 N 5.885769 4.489161 6.301551 2.864128 1.349064 8 N 7.045242 4.506660 5.880835 4.817495 2.186413 9 N 9.345173 12.848761 15.737096 9.506105 11.255059 10 C 3.802560 2.863740 5.661178 1.407464 2.463458 11 C 2.834408 3.114587 6.351438 2.387200 3.818183 12 C 3.569869 2.876208 6.369477 2.406370 1.450914 13 C 4.990265 2.363645 4.129355 2.416680 2.826788 14 C 3.953177 4.138210 6.363376 2.816325 5.007994 15 C 1.744518 4.162374 7.820908 2.981162 4.309195 16 C 5.225498 1.351395 3.585403 3.725989 3.282361 17 C 6.219731 3.611927 3.610847 2.754460 3.633311 18 C 2.534986 6.261308 9.942826 4.323538 5.697277 19 C 6.536940 2.337041 2.342702 4.862712 4.317489 20 C 7.373946 4.107467 2.352166 4.144186 4.592822 21 C 5.820458 3.388543 5.775698 4.225223 1.341411 22 C 1.715254 6.012493 10.130052 5.046915 5.833391 23 C 7.480774 3.588197 1.340427 4.991879 4.852247 24 C 3.981015 7.642669 11.096973 5.128701 6.702040 25 C 7.009194 4.999594 6.173504 4.079828 2.086778 26 C 4.698376 8.733090 12.401904 6.498241 7.844432 27 C 4.972925 8.058698 11.025201 4.852373 6.794030 28 C 6.073652 10.008240 13.503638 7.428514 8.889399 29 C 6.290332 9.423627 12.245671 6.034901 7.974561 30 C 6.755896 10.316953 13.431645 7.228303 8.946093 31 C 8.189579 11.715886 14.696728 8.467439 10.208045 32 H 2.789334 2.387927 6.069233 3.304452 4.041706 33 H 3.266277 3.868748 7.410756 2.536777 2.078904 34 H 3.217833 2.282783 6.429073 3.350262 2.061182 35 H 4.400569 4.968496 6.901321 2.509483 5.192073 36 H 4.818512 3.951884 5.428568 3.121833 5.134174 37 H 3.891685 4.675445 7.063161 3.837186 5.915727 38 H 5.159580 4.537282 6.319714 0.973349 2.547315 39 H 6.419040 4.489470 4.494649 2.348305 3.909145 40 H 6.954442 2.580189 2.608400 5.832409 4.986760 41 H 8.326223 5.190389 2.590312 4.773605 5.423322 42 H 5.678133 2.970706 5.834161 4.872714 2.128574 43 H 2.451383 6.819465 11.090356 6.079007 6.631213 44 H 7.964992 5.998675 6.591582 4.683009 3.127547 45 H 4.424010 8.706444 12.639575 6.988082 8.073860 46 H 4.904934 7.434766 10.098803 3.924098 6.122064 47 H 6.774500 10.870083 14.500131 8.468491 9.802350 48 H 7.116489 9.901220 12.364641 6.202792 8.290069 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050558 2.253753 0.000000 9 N 7.614919 10.961655 13.053348 0.000000 10 C 3.213015 2.969884 4.412007 10.375389 0.000000 11 C 2.488334 4.469038 5.834477 10.047124 1.555561 12 C 3.591855 2.427780 3.601613 10.461392 1.547727 13 C 4.647756 3.294015 4.151127 11.798185 1.531825 14 C 2.992565 5.403202 6.896010 10.063249 2.546838 15 C 1.296372 4.946060 6.476784 8.869483 2.534488 16 C 5.514889 4.082809 4.243737 12.912061 2.561592 17 C 5.450033 3.618723 4.525223 12.160178 2.551340 18 C 1.380663 6.099192 7.854008 6.862615 4.405223 19 C 6.840255 4.972878 4.703017 14.201798 3.854641 20 C 6.787297 4.587603 4.959670 13.510390 3.842479 21 C 6.102280 2.198889 1.322885 12.519880 3.526211 22 C 2.315816 6.493659 7.949204 7.761738 4.760269 23 C 7.360934 5.157836 5.022124 14.446043 4.320757 24 C 2.460670 6.876062 8.792971 5.387729 5.527262 25 C 6.533003 1.321993 1.355536 12.114269 4.072725 26 C 3.739881 8.073990 9.903749 4.831544 6.815703 27 C 2.842176 6.700500 8.798281 4.832248 5.589718 28 C 4.878110 8.966716 10.885117 3.509110 7.921720 29 C 4.226470 7.748092 9.886448 3.508770 6.890817 30 C 5.071106 8.820015 10.876288 2.595985 7.953025 31 C 6.475044 9.979707 12.061741 1.158054 9.283231 32 H 3.328726 4.933636 5.913571 10.941382 2.140798 33 H 3.036072 2.721177 4.204808 9.490980 2.159730 34 H 3.997845 3.302551 3.914437 11.069084 2.200611 35 H 2.752177 5.337377 7.093743 9.272771 2.810001 36 H 4.032610 5.492236 6.787147 11.025766 2.769226 37 H 3.215125 6.409200 7.848755 10.085269 3.494361 38 H 3.798612 2.054944 4.152497 9.742898 1.936757 39 H 5.212533 3.575624 4.906738 11.446113 2.725141 40 H 7.583317 5.776805 5.185272 15.052504 4.715149 41 H 7.523230 5.201937 5.604008 13.909011 4.717968 42 H 6.401999 3.226326 2.155209 13.075722 3.916678 43 H 3.358726 7.324284 8.676888 7.724866 5.770728 44 H 7.266051 2.101914 2.151015 12.363372 4.910853 45 H 4.092505 8.464700 10.136592 5.635984 7.100472 46 H 2.469955 5.935390 8.095045 5.651432 4.806745 47 H 5.842840 9.923554 11.779824 3.488967 8.902738 48 H 4.861758 7.896732 10.097948 3.487765 7.225387 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521270 2.530128 0.000000 14 C 1.530760 3.902281 3.059714 0.000000 15 C 1.507547 2.889626 3.861744 2.489914 0.000000 16 C 3.167171 3.064994 1.393649 3.840436 4.494161 17 C 3.548720 3.660775 1.395492 3.583431 4.888814 18 C 3.670998 4.425493 5.880542 4.269909 2.216365 19 C 4.441282 4.372690 2.449613 4.853844 5.829520 20 C 4.723229 4.816232 2.436807 4.643020 6.145023 21 C 4.797947 2.527922 3.431227 6.002942 5.394146 22 C 3.914103 4.506457 6.162375 4.777035 2.434717 23 C 5.056886 5.074129 2.788932 5.161715 6.512799 24 C 4.940130 5.573222 7.019835 5.312447 3.585360 25 C 5.598256 3.473897 4.010431 6.516007 6.180265 26 C 6.159317 6.718574 8.317253 6.569379 4.720254 27 C 5.225448 5.825433 7.025049 5.364928 4.127880 28 C 7.354479 7.858231 9.422662 7.643673 5.971460 29 C 6.588839 7.107203 8.299310 6.631982 5.513521 30 C 7.537656 8.026563 9.413859 7.669607 6.301486 31 C 8.921575 9.364560 10.722450 8.981619 7.721617 32 H 1.094993 2.806389 2.643632 2.158865 2.117158 33 H 2.859302 1.092724 3.455235 4.189936 2.642576 34 H 2.721693 1.089874 2.897547 4.203638 3.033778 35 H 2.160618 4.172500 3.509760 1.090490 2.738064 36 H 2.170086 4.239835 2.690920 1.092345 3.443601 37 H 2.162229 4.697342 4.010083 1.092016 2.722378 38 H 3.227567 2.450113 2.685728 3.766529 3.750319 39 H 3.735344 3.917143 2.133602 3.577867 4.908519 40 H 5.159344 5.044441 3.426074 5.645412 6.479982 41 H 5.604232 5.735566 3.423561 5.339523 6.999169 42 H 4.942097 2.860789 3.752274 6.229881 5.529022 43 H 4.948852 5.364161 7.159074 5.825738 3.494278 44 H 6.457709 4.456993 4.797636 7.243187 7.037816 45 H 6.334138 6.888553 8.583734 6.863400 4.839103 46 H 4.581223 5.216472 6.173949 4.623456 3.728237 47 H 8.291616 8.766196 10.410448 8.612404 6.866403 48 H 7.060623 7.544394 8.550610 6.972637 6.151372 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.634545 6.767543 0.000000 19 C 1.383901 2.789584 7.991876 0.000000 20 C 2.756202 1.392123 8.106969 2.428094 0.000000 21 C 3.402403 4.185160 6.870448 4.129446 4.804948 22 C 6.652444 7.247177 1.368381 8.008081 8.521575 23 C 2.362374 2.386037 8.617218 1.386676 1.385385 24 C 7.911134 7.745845 1.475048 9.258359 9.117005 25 C 4.534523 4.153245 7.384870 5.131012 4.785608 26 C 9.126030 9.106648 2.508038 10.487489 10.473725 27 C 8.099613 7.516348 2.484434 9.395689 8.888635 28 C 10.322062 10.101094 3.778903 11.674918 11.479516 29 C 9.423128 8.687904 3.763852 10.700840 10.047476 30 C 10.454444 9.913570 4.266655 11.771164 11.286231 31 C 11.808449 11.139280 5.704569 13.109710 12.500556 32 H 2.766011 3.846956 4.314981 3.986054 4.811898 33 H 4.123139 4.470991 3.660356 5.449163 5.722583 34 H 2.941971 4.210024 4.681546 4.229792 5.209811 35 H 4.551015 3.774232 4.071739 5.567088 4.933151 36 H 3.380595 2.959056 5.335417 4.155657 3.803338 37 H 4.574050 4.589825 4.289934 5.531756 5.540668 38 H 3.962580 2.851105 4.918164 5.012429 4.165152 39 H 3.355098 1.083637 6.547197 3.873186 2.148314 40 H 2.153583 3.872220 8.656688 1.082682 3.413418 41 H 3.839242 2.167385 8.869600 3.400585 1.083204 42 H 3.335904 4.693664 7.095653 3.997864 5.204915 43 H 7.568031 8.282267 2.213720 8.915172 9.545100 44 H 5.408759 4.672512 8.125404 5.877669 5.188129 45 H 9.249422 9.498278 2.735429 10.614261 10.840258 46 H 7.331006 6.551316 2.673533 8.582141 7.912590 47 H 11.258045 11.134473 4.655149 12.619850 12.511590 48 H 9.762332 8.771807 4.633909 10.984343 10.096438 21 22 23 24 25 21 C 0.000000 22 C 6.838228 0.000000 23 C 4.756553 8.826323 0.000000 24 C 7.935151 2.536640 9.768463 0.000000 25 C 2.091577 7.702573 5.217738 8.163406 0.000000 26 C 9.018972 3.022465 11.072263 1.401382 9.328834 27 C 8.101038 3.766786 9.714268 1.400870 7.981230 28 C 10.095402 4.404268 12.175063 2.421976 10.203127 29 C 9.281928 4.948098 10.949109 2.422058 8.982779 30 C 10.213282 5.202945 12.118638 2.791745 10.045049 31 C 11.475680 6.616680 13.395655 4.229675 11.164078 32 H 4.769729 4.230426 4.838896 5.697232 5.924844 33 H 3.245634 3.817522 6.102004 4.693248 3.888718 34 H 2.642693 4.445470 5.187953 5.972834 4.134716 35 H 6.321424 4.870221 5.693626 4.863811 6.510967 36 H 5.984443 5.798426 4.302197 6.375510 6.461852 37 H 6.875118 4.677663 5.930527 5.330755 7.535827 38 H 3.770818 5.622427 5.056705 5.623470 3.250887 39 H 4.680294 7.217228 3.372224 7.354265 4.237642 40 H 4.581706 8.524818 2.163076 9.987062 5.829782 41 H 5.641640 9.388898 2.141564 9.781138 5.299697 42 H 1.081185 6.862510 4.882343 8.274420 3.152495 43 H 7.558032 1.079927 9.796977 2.941667 8.488652 44 H 3.135929 8.551848 5.751181 8.775383 1.080509 45 H 9.163443 2.726819 11.317342 2.162017 9.695208 46 H 7.455725 4.031218 8.803507 2.146727 7.219531 47 H 10.969806 5.068017 13.169684 3.406306 11.139858 48 H 9.611157 5.890352 11.100872 3.406728 9.087036 26 27 28 29 30 26 C 0.000000 27 C 2.416581 0.000000 28 C 1.385763 2.791386 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407661 1.400238 1.399192 0.000000 31 C 3.721603 3.722234 2.455586 2.455153 1.437930 32 H 6.805454 6.152697 8.075670 7.531718 8.391819 33 H 5.793308 4.972630 6.892869 6.216995 7.073920 34 H 7.003649 6.440561 8.236099 7.761873 8.569077 35 H 6.184190 4.662906 7.124686 5.846281 6.978734 36 H 7.651196 6.349774 8.708930 7.585358 8.679117 37 H 6.461358 5.534697 7.555027 6.775450 7.690717 38 H 6.962363 5.267807 7.825266 6.357839 7.561295 39 H 8.745069 6.945648 9.631587 8.025277 9.311021 40 H 11.157981 10.231098 12.393774 11.563084 12.578293 41 H 11.162404 9.422340 12.094483 10.502130 11.793606 42 H 9.288478 8.601640 10.444509 9.837206 10.692684 43 H 2.915985 4.304265 4.246650 5.302416 5.276806 44 H 9.947536 8.449213 10.721022 9.341825 10.443017 45 H 1.084498 3.404068 2.133931 3.875384 3.386120 46 H 3.394515 1.083537 3.874845 2.148381 3.394273 47 H 2.149151 3.875451 1.084098 3.409382 2.156989 48 H 3.875187 2.150572 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801045 0.000000 33 H 8.399578 3.328942 0.000000 34 H 9.947785 2.561956 1.782522 0.000000 35 H 8.227317 3.061646 4.270103 4.699875 0.000000 36 H 9.963711 2.502279 4.748156 4.521656 1.777465 37 H 9.003320 2.488039 4.909276 4.831442 1.774748 38 H 8.741810 4.038728 2.568336 3.507204 3.450933 39 H 10.468014 4.301442 4.513828 4.670682 3.444683 40 H 13.943333 4.520774 6.127505 4.696181 6.453157 41 H 12.943806 5.786136 6.577159 6.217220 5.484393 42 H 12.001769 4.678442 3.636321 2.534588 6.707278 43 H 6.618854 5.166486 4.632383 5.207310 5.932821 44 H 11.473948 6.864988 4.778360 5.186516 7.124893 45 H 4.587332 6.825686 5.997581 7.007554 6.639574 46 H 4.600625 5.592903 4.469195 5.940754 3.822587 47 H 2.674413 8.950973 7.787467 9.076103 8.139386 48 H 2.673186 8.068189 6.702736 8.301777 6.074675 36 37 38 39 40 36 H 0.000000 37 H 1.773948 0.000000 38 H 3.964112 4.801383 0.000000 39 H 3.096268 4.633114 2.389491 0.000000 40 H 4.974729 6.200475 5.988226 4.955802 0.000000 41 H 4.460770 6.230381 4.724359 2.501726 4.297705 42 H 6.205090 6.991466 4.582152 5.346132 4.212904 43 H 6.842650 5.654772 6.600769 8.272187 9.365787 44 H 7.148677 8.296931 3.767905 4.598442 6.605103 45 H 7.950849 6.661047 7.482321 9.248860 11.196942 46 H 5.533820 4.945497 4.346612 5.923808 9.469174 47 H 9.689158 8.460508 8.859490 10.691171 13.301589 48 H 7.840919 7.199221 6.450422 8.003919 11.903133 41 42 43 44 45 41 H 0.000000 42 H 6.127775 0.000000 43 H 10.431294 7.513800 0.000000 44 H 5.502470 4.168939 9.341240 0.000000 45 H 11.600567 9.311209 2.266908 10.393217 0.000000 46 H 8.400492 8.023664 4.774173 7.655884 4.295454 47 H 13.147603 11.272125 4.702553 11.668260 2.461198 48 H 10.446499 10.256921 6.322297 9.331594 4.959527 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484511 4.302026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894068 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6290829907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 0.000006 0.000001 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 242. Iteration 1 A*A^-1 deviation from orthogonality is 5.65D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255286 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001503 -0.000002999 -0.000001071 2 9 0.000000669 -0.000002421 -0.000000027 3 9 -0.000000147 0.000001350 0.000000640 4 8 -0.000000451 0.000001625 0.000001169 5 7 0.000000749 -0.000000668 0.000003520 6 7 -0.000000420 -0.000000120 -0.000002039 7 7 -0.000000855 0.000000781 0.000004246 8 7 -0.000000317 -0.000001478 0.000006115 9 7 -0.000000200 0.000002790 -0.000001252 10 6 -0.000000856 0.000000261 -0.000000403 11 6 0.000000484 -0.000001089 -0.000001629 12 6 -0.000000081 -0.000002036 0.000001378 13 6 0.000000580 0.000000287 0.000001559 14 6 -0.000000072 0.000001604 -0.000002358 15 6 0.000000000 -0.000001086 -0.000002498 16 6 0.000000313 -0.000000678 -0.000000849 17 6 -0.000000522 0.000001906 0.000000639 18 6 0.000001604 -0.000000937 -0.000000965 19 6 0.000000116 -0.000000661 0.000000501 20 6 -0.000000030 0.000002463 0.000000706 21 6 -0.000001085 -0.000001912 0.000003703 22 6 0.000000024 -0.000002932 -0.000002678 23 6 -0.000000746 0.000000721 0.000000861 24 6 -0.000000259 -0.000000247 -0.000001738 25 6 0.000000857 -0.000000405 0.000004068 26 6 -0.000000365 -0.000001280 -0.000001844 27 6 -0.000000047 0.000000945 -0.000000332 28 6 0.000001028 -0.000000014 -0.000002449 29 6 -0.000000470 0.000002341 -0.000001580 30 6 -0.000000459 0.000001001 -0.000000758 31 6 -0.000000441 0.000002103 -0.000001196 32 1 0.000000322 -0.000001381 -0.000002022 33 1 0.000000246 -0.000001436 0.000001333 34 1 0.000000671 -0.000002440 0.000001195 35 1 -0.000000309 0.000001890 -0.000002478 36 1 -0.000000177 0.000001432 -0.000002709 37 1 0.000000172 0.000000560 -0.000003978 38 1 -0.000000325 0.000001456 0.000001777 39 1 -0.000000893 0.000002846 0.000000620 40 1 0.000000239 -0.000001570 -0.000000068 41 1 -0.000000773 0.000003459 0.000001039 42 1 0.000000793 -0.000003262 0.000003594 43 1 0.000000679 -0.000003887 -0.000001960 44 1 -0.000000643 0.000001084 0.000006278 45 1 0.000000711 -0.000002230 -0.000002594 46 1 -0.000000502 0.000001937 -0.000000796 47 1 0.000000248 -0.000000943 -0.000002311 48 1 -0.000000563 0.000003268 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006278 RMS 0.000001762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001040 RMS 0.000000197 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= -8.09D-11 DEPred=-1.33D-10 R= 6.07D-01 Trust test= 6.07D-01 RLast= 3.25D-04 DXMaxT set to 1.64D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00113 0.00275 0.00451 0.00511 0.00558 Eigenvalues --- 0.00755 0.00938 0.01281 0.01381 0.01483 Eigenvalues --- 0.01541 0.01797 0.01822 0.02061 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02179 0.02185 Eigenvalues --- 0.02187 0.02197 0.02206 0.02210 0.02214 Eigenvalues --- 0.02237 0.02256 0.02273 0.02281 0.02299 Eigenvalues --- 0.02446 0.02494 0.02510 0.02799 0.04028 Eigenvalues --- 0.04873 0.05072 0.05210 0.05616 0.05646 Eigenvalues --- 0.05715 0.05809 0.06582 0.06728 0.07027 Eigenvalues --- 0.07732 0.08440 0.08509 0.09270 0.12399 Eigenvalues --- 0.14855 0.15713 0.15938 0.15965 0.15994 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16020 0.16080 0.16103 0.16445 0.17192 Eigenvalues --- 0.17458 0.19365 0.20324 0.21987 0.22227 Eigenvalues --- 0.22674 0.23052 0.23493 0.23904 0.24032 Eigenvalues --- 0.24243 0.24389 0.24904 0.24969 0.25006 Eigenvalues --- 0.25249 0.25488 0.25977 0.26267 0.27545 Eigenvalues --- 0.28600 0.28875 0.29437 0.30600 0.31617 Eigenvalues --- 0.32780 0.33157 0.33878 0.34090 0.34520 Eigenvalues --- 0.34572 0.34604 0.34676 0.34894 0.35277 Eigenvalues --- 0.35477 0.35484 0.35530 0.35584 0.35632 Eigenvalues --- 0.35690 0.35842 0.35901 0.36119 0.36357 Eigenvalues --- 0.37156 0.39959 0.40280 0.41909 0.42622 Eigenvalues --- 0.43144 0.43840 0.44712 0.45874 0.46625 Eigenvalues --- 0.46735 0.47166 0.47335 0.47533 0.47628 Eigenvalues --- 0.47997 0.49417 0.49861 0.51690 0.52837 Eigenvalues --- 0.53030 0.53495 0.55117 0.56765 0.61992 Eigenvalues --- 0.64504 0.65116 1.29959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.21015161D-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: 0.41668 0.58332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29666 0.00000 -0.00000 0.00000 0.00000 3.29666 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 -0.00000 0.00000 0.00000 2.44979 R11 2.60907 0.00000 -0.00000 0.00000 0.00000 2.60907 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93958 0.00000 -0.00000 0.00000 0.00000 2.93958 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58587 -0.00000 0.00000 -0.00000 0.00000 2.58587 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64607 -0.00000 0.00000 -0.00000 0.00000 2.64607 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A3 2.09782 -0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 0.00000 -0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 -0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 -0.00000 0.00000 0.00000 1.92124 A58 2.10961 -0.00000 -0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 0.00000 -0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 -0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 -0.00000 0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 -0.00000 0.00000 -0.00000 2.12476 A68 2.15756 -0.00000 -0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07694 -0.00000 -0.00000 0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 -0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 -0.00000 -0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 0.00000 -0.00000 0.00000 0.00000 2.10246 A77 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A78 2.08714 -0.00000 0.00000 -0.00000 -0.00000 2.08714 A79 2.10315 0.00000 -0.00000 0.00000 0.00000 2.10315 A80 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 0.00000 -0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 A85 3.14162 0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 0.00000 -0.00000 0.00001 0.00000 -3.13846 D3 -0.00612 0.00000 -0.00000 0.00000 0.00000 -0.00612 D4 3.12662 0.00000 0.00001 -0.00000 0.00001 3.12663 D5 -2.90048 0.00000 0.00001 -0.00001 -0.00000 -2.90049 D6 -0.82162 -0.00000 0.00001 -0.00002 -0.00001 -0.82162 D7 1.30042 0.00000 0.00001 -0.00001 -0.00000 1.30042 D8 3.02900 -0.00000 0.00001 -0.00002 -0.00001 3.02899 D9 0.01399 -0.00000 -0.00000 0.00000 0.00000 0.01399 D10 -1.01981 0.00000 -0.00000 -0.00000 -0.00000 -1.01981 D11 1.05760 -0.00000 0.00000 -0.00001 -0.00001 1.05759 D12 3.12691 -0.00000 0.00000 -0.00001 -0.00001 3.12690 D13 1.96663 -0.00000 0.00002 -0.00004 -0.00002 1.96662 D14 -2.23914 -0.00000 0.00002 -0.00004 -0.00002 -2.23916 D15 -0.16983 -0.00000 0.00002 -0.00004 -0.00002 -0.16985 D16 -0.01980 -0.00000 0.00001 -0.00001 -0.00000 -0.01980 D17 3.12901 0.00000 -0.00000 0.00000 0.00000 3.12901 D18 -3.01912 0.00000 -0.00001 0.00002 0.00001 -3.01911 D19 0.12969 0.00000 -0.00002 0.00003 0.00002 0.12971 D20 -0.00440 -0.00000 -0.00000 0.00001 0.00000 -0.00440 D21 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D22 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13489 0.00000 -0.00000 0.00000 -0.00000 -3.13490 D24 -0.00405 0.00000 -0.00000 0.00000 0.00000 -0.00405 D25 3.13233 -0.00000 0.00000 -0.00001 -0.00000 3.13233 D26 0.01598 0.00000 -0.00001 0.00001 0.00000 0.01599 D27 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D28 -0.00732 -0.00000 0.00001 -0.00001 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92924 -0.00000 -0.00000 0.00000 0.00000 -0.92924 D31 1.22419 -0.00000 -0.00000 0.00000 -0.00000 1.22419 D32 -3.00950 -0.00000 -0.00000 0.00000 -0.00000 -3.00950 D33 -2.99533 0.00000 -0.00001 0.00001 0.00000 -2.99532 D34 -0.84190 0.00000 -0.00000 0.00000 0.00000 -0.84189 D35 1.20760 0.00000 -0.00000 0.00001 0.00000 1.20760 D36 1.16470 -0.00000 -0.00000 0.00000 0.00000 1.16470 D37 -2.96505 0.00000 -0.00000 -0.00000 -0.00000 -2.96505 D38 -0.91556 0.00000 -0.00000 0.00000 -0.00000 -0.91556 D39 1.29046 0.00000 -0.00000 0.00001 0.00000 1.29046 D40 -0.78997 0.00000 -0.00001 0.00001 0.00001 -0.78997 D41 -2.90127 0.00000 -0.00001 0.00002 0.00001 -2.90126 D42 -2.94496 -0.00000 -0.00000 0.00000 0.00000 -2.94496 D43 1.25779 0.00000 -0.00001 0.00001 0.00001 1.25780 D44 -0.85351 0.00000 -0.00001 0.00001 0.00001 -0.85350 D45 -0.83214 -0.00000 -0.00000 0.00001 0.00000 -0.83213 D46 -2.91257 -0.00000 -0.00001 0.00001 0.00001 -2.91256 D47 1.25932 -0.00000 -0.00001 0.00001 0.00001 1.25933 D48 -3.04281 0.00000 -0.00000 0.00001 0.00000 -3.04281 D49 0.09997 0.00000 -0.00001 0.00001 0.00000 0.09998 D50 1.18203 -0.00000 -0.00001 0.00001 0.00000 1.18203 D51 -1.95837 -0.00000 -0.00001 0.00001 0.00000 -1.95837 D52 -0.93679 0.00000 -0.00000 0.00001 0.00000 -0.93679 D53 2.20600 0.00000 -0.00001 0.00001 0.00000 2.20600 D54 1.10602 -0.00000 0.00001 -0.00000 0.00000 1.10602 D55 -0.99514 -0.00000 0.00001 -0.00000 0.00000 -0.99514 D56 -3.08742 -0.00000 0.00001 -0.00000 0.00000 -3.08742 D57 -1.06321 0.00000 0.00000 0.00000 0.00000 -1.06320 D58 3.11881 0.00000 0.00000 -0.00000 0.00000 3.11882 D59 1.02654 0.00000 0.00000 -0.00000 0.00000 1.02654 D60 -3.12898 -0.00000 0.00001 -0.00000 0.00000 -3.12898 D61 1.05304 -0.00000 0.00001 -0.00000 0.00000 1.05304 D62 -1.03923 -0.00000 0.00001 -0.00000 0.00000 -1.03923 D63 1.86191 -0.00000 0.00000 -0.00001 -0.00001 1.86191 D64 -1.28311 -0.00000 -0.00000 -0.00000 -0.00000 -1.28312 D65 -2.25654 -0.00000 0.00000 -0.00001 -0.00001 -2.25654 D66 0.88162 0.00000 -0.00000 -0.00000 -0.00000 0.88162 D67 -0.17298 -0.00000 0.00000 -0.00001 -0.00001 -0.17298 D68 2.96518 0.00000 -0.00000 0.00000 -0.00000 2.96518 D69 0.00758 -0.00000 -0.00000 0.00000 0.00000 0.00758 D70 3.14040 0.00000 -0.00000 0.00000 0.00000 3.14040 D71 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D72 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D73 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14050 D74 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D75 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13277 0.00000 -0.00000 0.00000 0.00000 -3.13277 D77 3.13595 0.00000 -0.00000 0.00000 0.00000 3.13595 D78 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D79 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13698 0.00000 -0.00000 0.00000 0.00000 -3.13698 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13967 -0.00000 -0.00000 0.00000 0.00000 -3.13967 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 0.00000 0.00000 -0.00699 D85 0.00515 -0.00000 -0.00000 0.00000 -0.00000 0.00515 D86 -3.12666 -0.00000 -0.00001 0.00000 -0.00001 -3.12666 D87 3.13891 -0.00000 0.00001 -0.00001 0.00000 3.13891 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95717 -0.00000 -0.00008 -0.00001 -0.00009 -2.95726 D90 0.18448 -0.00000 -0.00008 -0.00001 -0.00009 0.18439 D91 0.19255 -0.00000 -0.00009 0.00000 -0.00009 0.19246 D92 -2.94898 -0.00000 -0.00009 -0.00000 -0.00009 -2.94907 D93 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13349 -0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02104 -0.00000 -0.00001 -0.00000 -0.00001 0.02103 D103 0.00803 0.00000 -0.00000 0.00000 -0.00000 0.00803 D104 -3.12062 -0.00000 -0.00001 -0.00000 -0.00001 -3.12063 D105 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 -0.00000 0.00000 3.13816 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00001 -0.00000 0.00001 3.12440 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-9.197659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758156 -1.550227 2.613104 2 9 0 -3.555640 -0.925042 1.740163 3 9 0 -6.938574 -0.986906 -1.491861 4 8 0 -0.783429 0.307261 -1.221416 5 7 0 -2.204349 2.004697 0.784762 6 7 0 1.569340 -1.036726 0.238606 7 7 0 -1.995113 2.742720 -0.324975 8 7 0 -3.830380 3.466214 0.764864 9 7 0 8.697219 0.779594 -1.731490 10 6 0 -1.506737 -0.179301 -0.116411 11 6 0 -0.867496 -1.537589 0.291258 12 6 0 -1.388217 0.834169 1.047330 13 6 0 -2.976249 -0.397460 -0.489810 14 6 0 -0.783595 -2.491046 -0.903357 15 6 0 0.498879 -1.349181 0.899716 16 6 0 -3.934666 -0.764739 0.452952 17 6 0 -3.420158 -0.237157 -1.803067 18 6 0 2.669318 -0.932467 1.066500 19 6 0 -5.270036 -0.968935 0.152498 20 6 0 -4.751863 -0.433010 -2.158330 21 6 0 -3.307262 2.438502 1.413077 22 6 0 2.416515 -1.173446 2.389559 23 6 0 -5.651669 -0.795635 -1.169318 24 6 0 3.974127 -0.574148 0.479262 25 6 0 -2.994008 3.608060 -0.292415 26 6 0 5.158274 -0.666278 1.223022 27 6 0 4.034620 -0.132274 -0.848716 28 6 0 6.375583 -0.316957 0.660462 29 6 0 5.247468 0.218056 -1.422680 30 6 0 6.421302 0.127375 -0.666619 31 6 0 7.681991 0.488634 -1.256363 32 1 0 -1.519276 -1.969138 1.058041 33 1 0 -0.343966 1.144536 1.132527 34 1 0 -1.719490 0.407367 1.993863 35 1 0 -0.125518 -2.073292 -1.665976 36 1 0 -1.773742 -2.651111 -1.336028 37 1 0 -0.383488 -3.455192 -0.582677 38 1 0 -1.026881 1.242000 -1.341429 39 1 0 -2.694952 0.040070 -2.559037 40 1 0 -5.980311 -1.249778 0.919855 41 1 0 -5.093322 -0.309585 -3.178870 42 1 0 -3.675375 1.985421 2.323117 43 1 0 3.095853 -1.143140 3.228501 44 1 0 -3.115505 4.364840 -1.054008 45 1 0 5.135488 -1.024550 2.246378 46 1 0 3.117831 -0.065117 -1.422337 47 1 0 7.289726 -0.391455 1.238441 48 1 0 5.291175 0.562183 -2.449891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741150 4.679107 0.000000 4 O 4.531037 4.239656 6.295540 0.000000 5 N 4.975616 3.364841 6.045295 2.987483 0.000000 6 N 2.561240 5.341588 8.682257 3.077903 4.877424 7 N 5.885762 4.489155 6.301550 2.864130 1.349064 8 N 7.045235 4.506642 5.880812 4.817489 2.186414 9 N 9.345175 12.848763 15.737088 9.506101 11.255069 10 C 3.802556 2.863739 5.661178 1.407464 2.463457 11 C 2.834409 3.114588 6.351437 2.387200 3.818182 12 C 3.569861 2.876207 6.369479 2.406368 1.450914 13 C 4.990263 2.363644 4.129355 2.416680 2.826787 14 C 3.953180 4.138213 6.363375 2.816325 5.007994 15 C 1.744518 4.162375 7.820906 2.981160 4.309194 16 C 5.225498 1.351395 3.585403 3.725989 3.282358 17 C 6.219729 3.611927 3.610847 2.754460 3.633313 18 C 2.534986 6.261308 9.942824 4.323534 5.697275 19 C 6.536940 2.337041 2.342702 4.862712 4.317487 20 C 7.373945 4.107467 2.352166 4.144186 4.592824 21 C 5.820451 3.388525 5.775682 4.225219 1.341411 22 C 1.715253 6.012492 10.130050 5.046908 5.833383 23 C 7.480774 3.588197 1.340426 4.991879 4.852247 24 C 3.981016 7.642670 11.096970 5.128696 6.702040 25 C 7.009187 4.999582 6.173490 4.079825 2.086778 26 C 4.698376 8.733081 12.401900 6.498222 7.844387 27 C 4.972928 8.058711 11.025199 4.852390 6.794088 28 C 6.073653 10.008232 13.503632 7.428496 8.889362 29 C 6.290335 9.423639 12.245666 6.034914 7.974614 30 C 6.755899 10.316955 13.431639 7.228299 8.946100 31 C 8.189581 11.715887 14.696721 8.467435 10.208054 32 H 2.789337 2.387929 6.069231 3.304450 4.041705 33 H 3.266272 3.868750 7.410756 2.536770 2.078903 34 H 3.217820 2.282789 6.429082 3.350262 2.061183 35 H 4.400568 4.968500 6.901324 2.509485 5.192076 36 H 4.818516 3.951889 5.428568 3.121831 5.134173 37 H 3.891691 4.675446 7.063158 3.837186 5.915726 38 H 5.159576 4.537279 6.319712 0.973349 2.547317 39 H 6.419038 4.489470 4.494649 2.348307 3.909149 40 H 6.954444 2.580191 2.608398 5.832410 4.986758 41 H 8.326221 5.190389 2.590312 4.773605 5.423325 42 H 5.678125 2.970685 5.834145 4.872709 2.128574 43 H 2.451380 6.819464 11.090354 6.079001 6.631205 44 H 7.964984 5.998663 6.591567 4.683006 3.127547 45 H 4.424010 8.706427 12.639573 6.988054 8.073777 46 H 4.904937 7.434789 10.098802 3.924138 6.122174 47 H 6.774501 10.870069 14.500124 8.468466 9.802286 48 H 7.116492 9.901239 12.364637 6.202817 8.290157 6 7 8 9 10 6 N 0.000000 7 N 5.225624 0.000000 8 N 7.050559 2.253752 0.000000 9 N 7.614917 10.961665 13.053369 0.000000 10 C 3.213015 2.969884 4.411999 10.375388 0.000000 11 C 2.488333 4.469038 5.834469 10.047120 1.555561 12 C 3.591855 2.427779 3.601613 10.461397 1.547727 13 C 4.647755 3.294014 4.151112 11.798181 1.531824 14 C 2.992562 5.403203 6.896000 10.063236 2.546839 15 C 1.296373 4.946060 6.476781 8.869482 2.534488 16 C 5.514889 4.082806 4.243717 12.912059 2.561592 17 C 5.450030 3.618725 4.525208 12.160170 2.551340 18 C 1.380663 6.099189 7.854009 6.862615 4.405221 19 C 6.840254 4.972875 4.702994 14.201795 3.854641 20 C 6.787295 4.587605 4.959651 13.510381 3.842478 21 C 6.102281 2.198888 1.322885 12.519898 3.526204 22 C 2.315815 6.493652 7.949200 7.761743 4.760265 23 C 7.360933 5.157836 5.022102 14.446036 4.320756 24 C 2.460670 6.876062 8.792976 5.387730 5.527260 25 C 6.533005 1.321993 1.355536 12.114287 4.072720 26 C 3.739888 8.073940 9.903702 4.831544 6.815688 27 C 2.842166 6.700565 8.798351 4.832248 5.589734 28 C 4.878115 8.966674 10.885080 3.509110 7.921708 29 C 4.226462 7.748152 9.886517 3.508770 6.890829 30 C 5.071105 8.820022 10.876304 2.595985 7.953024 31 C 6.475042 9.979716 12.061759 1.158054 9.283230 32 H 3.328726 4.933635 5.913562 10.941379 2.140798 33 H 3.036073 2.721173 4.204812 9.490986 2.159728 34 H 3.997841 3.302552 3.914440 11.069085 2.200613 35 H 2.752171 5.337381 7.093737 9.272753 2.810004 36 H 4.032606 5.492235 6.787133 11.025750 2.769225 37 H 3.215124 6.409201 7.848745 10.085257 3.494361 38 H 3.798613 2.054948 4.152494 9.742899 1.936757 39 H 5.212531 3.575629 4.906728 11.446104 2.725142 40 H 7.583318 5.776803 5.185249 15.052504 4.715149 41 H 7.523227 5.201940 5.603992 13.908999 4.717968 42 H 6.401999 3.226325 2.155209 13.075739 3.916670 43 H 3.358726 7.324277 8.676887 7.724876 5.770724 44 H 7.266053 2.101914 2.151016 12.363390 4.910848 45 H 4.092519 8.464612 10.136501 5.635982 7.100449 46 H 2.469935 5.935515 8.095170 5.651432 4.806778 47 H 5.842847 9.923484 11.779755 3.488966 8.902718 48 H 4.861747 7.896834 10.098059 3.487765 7.225409 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530760 3.902282 3.059715 0.000000 15 C 1.507547 2.889625 3.861744 2.489913 0.000000 16 C 3.167172 3.064995 1.393649 3.840438 4.494162 17 C 3.548719 3.660777 1.395492 3.583429 4.888812 18 C 3.670998 4.425489 5.880540 4.269907 2.216365 19 C 4.441282 4.372692 2.449613 4.853845 5.829520 20 C 4.723228 4.816234 2.436807 4.643018 6.145022 21 C 4.797941 2.527922 3.431214 6.002933 5.394144 22 C 3.914102 4.506449 6.162372 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161715 6.512799 24 C 4.940129 5.573221 7.019832 5.312443 3.585361 25 C 5.598252 3.473896 4.010420 6.516001 6.180264 26 C 6.159324 6.718538 8.317243 6.569404 4.720260 27 C 5.225437 5.825475 7.025056 5.364884 4.127874 28 C 7.354484 7.858202 9.422651 7.643691 5.971464 29 C 6.588829 7.107240 8.299315 6.631942 5.513516 30 C 7.537653 8.026566 9.413856 7.669596 6.301486 31 C 8.921572 9.364565 10.722446 8.981606 7.721616 32 H 1.094993 2.806389 2.643631 2.158865 2.117159 33 H 2.859303 1.092724 3.455234 4.189935 2.642577 34 H 2.721693 1.089874 2.897554 4.203639 3.033773 35 H 2.160618 4.172501 3.509764 1.090490 2.738062 36 H 2.170086 4.239835 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722378 38 H 3.227567 2.450114 2.685725 3.766528 3.750319 39 H 3.735343 3.917146 2.133603 3.577864 4.908518 40 H 5.159346 5.044444 3.426075 5.645415 6.479983 41 H 5.604230 5.735568 3.423561 5.339521 6.999167 42 H 4.942088 2.860788 3.752260 6.229871 5.529017 43 H 4.948851 5.364153 7.159071 5.825737 3.494277 44 H 6.457705 4.456993 4.797626 7.243181 7.037815 45 H 6.334155 6.888489 8.583720 6.863453 4.839115 46 H 4.581202 5.216554 6.173967 4.623375 3.728225 47 H 8.291625 8.766149 10.410433 8.612438 6.866409 48 H 7.060606 7.544455 8.550621 6.972575 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.634545 6.767539 0.000000 19 C 1.383901 2.789584 7.991876 0.000000 20 C 2.756201 1.392123 8.106966 2.428094 0.000000 21 C 3.402386 4.185149 6.870448 4.129428 4.804935 22 C 6.652443 7.247173 1.368381 8.008080 8.521571 23 C 2.362374 2.386037 8.617216 1.386677 1.385385 24 C 7.911134 7.745841 1.475049 9.258358 9.117001 25 C 4.534510 4.153235 7.384869 5.130998 4.785597 26 C 9.126022 9.106639 2.508039 10.487483 10.473718 27 C 8.099622 7.516349 2.484434 9.395694 8.888633 28 C 10.322054 10.101083 3.778904 11.674911 11.479508 29 C 9.423136 8.687903 3.763852 10.700843 10.047472 30 C 10.454444 9.913564 4.266656 11.771162 11.286224 31 C 11.808448 11.139272 5.704570 13.109707 12.500548 32 H 2.766012 3.846954 4.314983 3.986053 4.811896 33 H 4.123140 4.470989 3.660353 5.449164 5.722581 34 H 2.941980 4.210031 4.681538 4.229800 5.209819 35 H 4.551019 3.774234 4.071733 5.567092 4.933153 36 H 3.380598 2.959052 5.335416 4.155658 3.803335 37 H 4.574050 4.589823 4.289936 5.531755 5.540665 38 H 3.962578 2.851103 4.918162 5.012427 4.165150 39 H 3.355098 1.083637 6.547193 3.873186 2.148313 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839242 2.167385 8.869596 3.400585 1.083204 42 H 3.335885 4.693653 7.095653 3.997844 5.204901 43 H 7.568029 8.282263 2.213722 8.915170 9.545097 44 H 5.408746 4.672502 8.125404 5.877654 5.188117 45 H 9.249410 9.498267 2.735432 10.614253 10.840253 46 H 7.331023 6.551325 2.673531 8.582151 7.912592 47 H 11.258033 11.134460 4.655150 12.619841 12.511580 48 H 9.762344 8.771810 4.633909 10.984349 10.096436 21 22 23 24 25 21 C 0.000000 22 C 6.838224 0.000000 23 C 4.756537 8.826321 0.000000 24 C 7.935156 2.536641 9.768460 0.000000 25 C 2.091578 7.702568 5.217724 8.163410 0.000000 26 C 9.018929 3.022461 11.072258 1.401382 9.328785 27 C 8.101100 3.766793 9.714269 1.400870 7.981302 28 C 10.095368 4.404267 12.175057 2.421976 10.203086 29 C 9.281988 4.948105 10.949107 2.422059 8.982848 30 C 10.213296 5.202949 12.118633 2.791745 10.045062 31 C 11.475695 6.616683 13.395649 4.229676 11.164093 32 H 4.769721 4.230428 4.838895 5.697233 5.924838 33 H 3.245639 3.817516 6.102004 4.693247 3.888718 34 H 2.642695 4.445457 5.187962 5.972828 4.134718 35 H 6.321419 4.870218 5.693629 4.863802 6.510965 36 H 5.984432 5.798427 4.302197 6.375505 6.461842 37 H 6.875109 4.677667 5.930525 5.330754 7.535821 38 H 3.770816 5.622422 5.056702 5.623468 3.250885 39 H 4.680287 7.217224 3.372224 7.354260 4.237636 40 H 4.581688 8.524820 2.163075 9.987064 5.829768 41 H 5.641628 9.388893 2.141564 9.781133 5.299687 42 H 1.081185 6.862506 4.882326 8.274423 3.152495 43 H 7.558029 1.079927 9.796974 2.941671 8.488649 44 H 3.135930 8.551842 5.751167 8.775386 1.080509 45 H 9.163359 2.726809 11.317338 2.162018 9.695115 46 H 7.455836 4.031227 8.803511 2.146726 7.219662 47 H 10.969745 5.068014 13.169675 3.406306 11.139785 48 H 9.611254 5.890361 11.100872 3.406728 9.087151 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385763 2.791386 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400238 1.399191 0.000000 31 C 3.721602 3.722233 2.455585 2.455153 1.437930 32 H 6.805464 6.152687 8.075678 7.531708 8.391818 33 H 5.793263 4.972684 6.892833 6.217040 7.073924 34 H 7.003610 6.440594 8.236068 7.761902 8.569076 35 H 6.184211 4.662855 7.124699 5.846235 6.978718 36 H 7.651219 6.349731 8.708946 7.585317 8.679104 37 H 6.461402 5.534640 7.555061 6.775398 7.690708 38 H 6.962333 5.267845 7.825240 6.357871 7.561296 39 H 8.745060 6.945649 9.631576 8.025275 9.311013 40 H 11.157978 10.231105 12.393771 11.563090 12.578293 41 H 11.162398 9.422334 12.094474 10.502122 11.793596 42 H 9.288438 8.601696 10.444478 9.837261 10.692696 43 H 2.915977 4.304280 4.246649 5.302432 5.276815 44 H 9.947484 8.449287 10.720978 9.341898 10.443030 45 H 1.084498 3.404068 2.133929 3.875384 3.386119 46 H 3.394515 1.083537 3.874845 2.148381 3.394272 47 H 2.149151 3.875450 1.084098 3.409382 2.156989 48 H 3.875187 2.150572 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399583 3.328944 0.000000 34 H 9.947785 2.561957 1.782522 0.000000 35 H 8.227300 3.061646 4.270100 4.699876 0.000000 36 H 9.963697 2.502280 4.748153 4.521660 1.777465 37 H 9.003309 2.488037 4.909276 4.831442 1.774748 38 H 8.741811 4.038728 2.568332 3.507206 3.450934 39 H 10.468005 4.301440 4.513826 4.670688 3.444684 40 H 13.943332 4.520775 6.127508 4.696192 6.453161 41 H 12.943795 5.786133 6.577157 6.217228 5.484395 42 H 12.001784 4.678431 3.636327 2.534590 6.707272 43 H 6.618863 5.166487 4.632379 5.207297 5.932817 44 H 11.473964 6.864982 4.778359 5.186517 7.124891 45 H 4.587331 6.825707 5.997502 7.007488 6.639621 46 H 4.600625 5.592882 4.469298 5.940820 3.822492 47 H 2.674412 8.950985 7.787409 9.076054 8.139414 48 H 2.673186 8.068173 6.702810 8.301828 6.074604 36 37 38 39 40 36 H 0.000000 37 H 1.773948 0.000000 38 H 3.964108 4.801383 0.000000 39 H 3.096261 4.633111 2.389491 0.000000 40 H 4.974732 6.200475 5.988224 4.955803 0.000000 41 H 4.460765 6.230377 4.724357 2.501725 4.297704 42 H 6.205077 6.991455 4.582149 5.346125 4.212884 43 H 6.842650 5.654775 6.600764 8.272183 9.365787 44 H 7.148667 8.296925 3.767902 4.598436 6.605088 45 H 7.950899 6.661131 7.482273 9.248850 11.196936 46 H 5.533743 4.945389 4.346693 5.923816 9.469185 47 H 9.689189 8.460565 8.859450 10.691158 13.301582 48 H 7.840855 7.199138 6.450478 8.003920 11.903142 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.431290 7.513797 0.000000 44 H 5.502459 4.168940 9.341236 0.000000 45 H 11.600563 9.311129 2.266878 10.393121 0.000000 46 H 8.400489 8.023763 4.774192 7.656021 4.295454 47 H 13.147594 11.272067 4.702545 11.668183 2.461196 48 H 10.446491 10.257009 6.322317 9.331717 4.959527 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484511 4.302026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894072 0.0617344 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6297742479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000001228 -0.000003110 -0.000001288 2 9 0.000000661 -0.000002394 0.000000010 3 9 -0.000000385 0.000001332 0.000000554 4 8 -0.000000459 0.000001600 0.000000855 5 7 0.000000080 -0.000000571 0.000003383 6 7 -0.000000649 -0.000000589 -0.000001541 7 7 -0.000000596 0.000000680 0.000003786 8 7 -0.000000438 -0.000001830 0.000005976 9 7 -0.000000476 0.000002694 -0.000001108 10 6 -0.000000542 0.000000141 -0.000000141 11 6 0.000000557 -0.000000898 -0.000001491 12 6 0.000000211 -0.000001940 0.000001182 13 6 0.000000296 0.000000248 0.000001373 14 6 -0.000000106 0.000001464 -0.000002366 15 6 0.000000263 -0.000000696 -0.000002780 16 6 0.000000662 -0.000000728 -0.000000566 17 6 -0.000000590 0.000001965 0.000000562 18 6 0.000001511 -0.000000705 -0.000000891 19 6 -0.000000417 -0.000000614 -0.000000038 20 6 -0.000000139 0.000002376 0.000000618 21 6 -0.000000670 -0.000001463 0.000003811 22 6 0.000000200 -0.000002847 -0.000002593 23 6 -0.000000267 0.000000761 0.000001250 24 6 -0.000000117 -0.000000441 -0.000001687 25 6 0.000001051 -0.000000477 0.000004684 26 6 -0.000000238 -0.000001158 -0.000002063 27 6 -0.000000014 0.000001118 -0.000000571 28 6 0.000000709 -0.000000082 -0.000002548 29 6 -0.000000451 0.000002258 -0.000001312 30 6 -0.000000451 0.000000974 -0.000000699 31 6 -0.000000112 0.000002265 -0.000001443 32 1 0.000000300 -0.000001508 -0.000001919 33 1 0.000000215 -0.000001401 0.000001470 34 1 0.000000487 -0.000002473 0.000001157 35 1 -0.000000333 0.000001905 -0.000002455 36 1 -0.000000232 0.000001393 -0.000002759 37 1 0.000000169 0.000000552 -0.000004058 38 1 -0.000000326 0.000001543 0.000001829 39 1 -0.000000811 0.000002872 0.000000686 40 1 0.000000379 -0.000001574 0.000000054 41 1 -0.000000752 0.000003466 0.000001073 42 1 0.000000603 -0.000003263 0.000003593 43 1 0.000000808 -0.000003859 -0.000001997 44 1 -0.000000714 0.000001041 0.000006324 45 1 0.000000690 -0.000002365 -0.000002453 46 1 -0.000000458 0.000001996 -0.000000794 47 1 0.000000264 -0.000001008 -0.000002264 48 1 -0.000000598 0.000003352 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006324 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000882 RMS 0.000000173 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -6.14D-11 DEPred=-9.20D-11 R= 6.67D-01 Trust test= 6.67D-01 RLast= 1.92D-04 DXMaxT set to 1.64D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00122 0.00268 0.00443 0.00460 0.00531 Eigenvalues --- 0.00755 0.00937 0.01278 0.01390 0.01478 Eigenvalues --- 0.01543 0.01797 0.01871 0.02067 0.02085 Eigenvalues --- 0.02098 0.02147 0.02152 0.02179 0.02185 Eigenvalues --- 0.02188 0.02197 0.02203 0.02210 0.02215 Eigenvalues --- 0.02237 0.02256 0.02273 0.02283 0.02304 Eigenvalues --- 0.02446 0.02498 0.02512 0.02799 0.04059 Eigenvalues --- 0.04880 0.05082 0.05255 0.05633 0.05651 Eigenvalues --- 0.05715 0.05815 0.06718 0.06824 0.07135 Eigenvalues --- 0.07718 0.08478 0.08525 0.09279 0.12406 Eigenvalues --- 0.14874 0.15492 0.15851 0.15941 0.15994 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16021 0.16068 0.16165 0.16263 0.17132 Eigenvalues --- 0.17474 0.19342 0.20352 0.21748 0.22032 Eigenvalues --- 0.22611 0.22746 0.23472 0.23959 0.24066 Eigenvalues --- 0.24202 0.24397 0.24887 0.24987 0.25042 Eigenvalues --- 0.25242 0.25523 0.25977 0.26701 0.27634 Eigenvalues --- 0.28508 0.28777 0.29438 0.30693 0.31519 Eigenvalues --- 0.32556 0.33439 0.33772 0.34096 0.34521 Eigenvalues --- 0.34568 0.34574 0.34698 0.34899 0.35232 Eigenvalues --- 0.35476 0.35487 0.35563 0.35575 0.35637 Eigenvalues --- 0.35655 0.35736 0.35930 0.36101 0.36335 Eigenvalues --- 0.37120 0.40082 0.40405 0.41913 0.42645 Eigenvalues --- 0.43165 0.43651 0.44629 0.45830 0.46475 Eigenvalues --- 0.46718 0.47135 0.47412 0.47592 0.47680 Eigenvalues --- 0.48089 0.49145 0.49529 0.51827 0.52443 Eigenvalues --- 0.53111 0.53388 0.54848 0.56864 0.62171 Eigenvalues --- 0.65088 0.66401 1.30262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.17035805D-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=F Rises=F RFO-DIIS coefs: 0.80858 0.19142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29666 0.00000 -0.00000 0.00000 0.00000 3.29666 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 0.00000 2.44979 R11 2.60907 0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93958 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58587 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71729 A1 1.56117 0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87575 0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91096 -0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 0.00000 0.00000 1.88191 A21 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 0.00000 0.00000 1.87772 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 -0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 -0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 -0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89553 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0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.586964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550224 2.613109 2 9 0 -3.555636 -0.925034 1.740166 3 9 0 -6.938572 -0.986904 -1.491854 4 8 0 -0.783426 0.307264 -1.221414 5 7 0 -2.204349 2.004701 0.784760 6 7 0 1.569341 -1.036723 0.238609 7 7 0 -1.995108 2.742724 -0.324976 8 7 0 -3.830402 3.466192 0.764836 9 7 0 8.697220 0.779591 -1.731491 10 6 0 -1.506736 -0.179297 -0.116409 11 6 0 -0.867495 -1.537585 0.291262 12 6 0 -1.388214 0.834175 1.047330 13 6 0 -2.976246 -0.397457 -0.489807 14 6 0 -0.783595 -2.491045 -0.903351 15 6 0 0.498880 -1.349177 0.899720 16 6 0 -3.934664 -0.764734 0.452955 17 6 0 -3.420157 -0.237156 -1.803064 18 6 0 2.669320 -0.932467 1.066502 19 6 0 -5.270034 -0.968931 0.152503 20 6 0 -4.751861 -0.433010 -2.158325 21 6 0 -3.307278 2.438489 1.413059 22 6 0 2.416518 -1.173449 2.389561 23 6 0 -5.651667 -0.795633 -1.169312 24 6 0 3.974129 -0.574148 0.479264 25 6 0 -2.994015 3.608050 -0.292431 26 6 0 5.158280 -0.666302 1.223015 27 6 0 4.034618 -0.132251 -0.848706 28 6 0 6.375588 -0.316982 0.660453 29 6 0 5.247465 0.218081 -1.422671 30 6 0 6.421303 0.127374 -0.666620 31 6 0 7.681992 0.488633 -1.256364 32 1 0 -1.519276 -1.969133 1.058046 33 1 0 -0.343964 1.144545 1.132520 34 1 0 -1.719482 0.407376 1.993866 35 1 0 -0.125522 -2.073292 -1.665973 36 1 0 -1.773744 -2.651113 -1.336018 37 1 0 -0.383485 -3.455189 -0.582670 38 1 0 -1.026876 1.242004 -1.341427 39 1 0 -2.694953 0.040069 -2.559037 40 1 0 -5.980309 -1.249772 0.919861 41 1 0 -5.093322 -0.309587 -3.178866 42 1 0 -3.675396 1.985404 2.323095 43 1 0 3.095857 -1.143147 3.228502 44 1 0 -3.115513 4.364827 -1.054026 45 1 0 5.135497 -1.024594 2.246365 46 1 0 3.117825 -0.065074 -1.422319 47 1 0 7.289735 -0.391499 1.238425 48 1 0 5.291168 0.562227 -2.449876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741150 4.679107 0.000000 4 O 4.531039 4.239654 6.295540 0.000000 5 N 4.975620 3.364837 6.045292 2.987482 0.000000 6 N 2.561240 5.341586 8.682256 3.077902 4.877425 7 N 5.885764 4.489155 6.301554 2.864130 1.349064 8 N 7.045242 4.506621 5.880769 4.817476 2.186413 9 N 9.345175 12.848760 15.737088 9.506100 11.255071 10 C 3.802559 2.863737 5.661177 1.407464 2.463456 11 C 2.834410 3.114586 6.351436 2.387200 3.818182 12 C 3.569865 2.876205 6.369479 2.406367 1.450914 13 C 4.990264 2.363643 4.129355 2.416680 2.826784 14 C 3.953180 4.138210 6.363373 2.816327 5.007993 15 C 1.744519 4.162373 7.820905 2.981160 4.309194 16 C 5.225498 1.351395 3.585402 3.725988 3.282356 17 C 6.219731 3.611926 3.610847 2.754461 3.633311 18 C 2.534986 6.261307 9.942824 4.323535 5.697279 19 C 6.536940 2.337041 2.342702 4.862712 4.317484 20 C 7.373945 4.107466 2.352166 4.144187 4.592821 21 C 5.820458 3.388505 5.775650 4.225210 1.341412 22 C 1.715253 6.012491 10.130049 5.046910 5.833390 23 C 7.480774 3.588197 1.340426 4.991880 4.852245 24 C 3.981016 7.642667 11.096969 5.128697 6.702043 25 C 7.009191 4.999571 6.173471 4.079816 2.086778 26 C 4.698377 8.733082 12.401901 6.498226 7.844401 27 C 4.972926 8.058704 11.025197 4.852384 6.794076 28 C 6.073654 10.008233 13.503633 7.428499 8.889375 29 C 6.290334 9.423632 12.245664 6.034908 7.974603 30 C 6.755898 10.316952 13.431638 7.228297 8.946101 31 C 8.189581 11.715884 14.696720 8.467433 10.208055 32 H 2.789338 2.387927 6.069229 3.304451 4.041703 33 H 3.266282 3.868750 7.410754 2.536764 2.078903 34 H 3.217820 2.282793 6.429087 3.350261 2.061184 35 H 4.400571 4.968497 6.901320 2.509486 5.192075 36 H 4.818515 3.951886 5.428566 3.121836 5.134173 37 H 3.891689 4.675446 7.063159 3.837187 5.915726 38 H 5.159577 4.537279 6.319716 0.973349 2.547317 39 H 6.419041 4.489470 4.494648 2.348310 3.909150 40 H 6.954444 2.580192 2.608398 5.832410 4.986755 41 H 8.326221 5.190388 2.590312 4.773606 5.423322 42 H 5.678131 2.970656 5.834104 4.872697 2.128573 43 H 2.451378 6.819463 11.090353 6.079004 6.631214 44 H 7.964988 5.998654 6.591548 4.682997 3.127547 45 H 4.424013 8.706431 12.639575 6.988061 8.073800 46 H 4.904934 7.434778 10.098798 3.924126 6.122148 47 H 6.774503 10.870072 14.500126 8.468471 9.802306 48 H 7.116491 9.901229 12.364634 6.202808 8.290137 6 7 8 9 10 6 N 0.000000 7 N 5.225624 0.000000 8 N 7.050559 2.253753 0.000000 9 N 7.614916 10.961663 13.053383 0.000000 10 C 3.213015 2.969885 4.411985 10.375388 0.000000 11 C 2.488333 4.469039 5.834457 10.047119 1.555562 12 C 3.591854 2.427778 3.601611 10.461396 1.547727 13 C 4.647754 3.294016 4.151084 11.798180 1.531823 14 C 2.992562 5.403204 6.895981 10.063236 2.546839 15 C 1.296373 4.946060 6.476778 8.869482 2.534488 16 C 5.514888 4.082808 4.243687 12.912058 2.561591 17 C 5.450030 3.618729 4.525174 12.160170 2.551340 18 C 1.380664 6.099191 7.854018 6.862615 4.405223 19 C 6.840253 4.972878 4.702958 14.201794 3.854640 20 C 6.787294 4.587608 4.959611 13.510381 3.842477 21 C 6.102282 2.198889 1.322885 12.519909 3.526192 22 C 2.315815 6.493656 7.949215 7.761743 4.760267 23 C 7.360932 5.157840 5.022061 14.446036 4.320756 24 C 2.460670 6.876062 8.792987 5.387730 5.527261 25 C 6.533004 1.321992 1.355537 12.114292 4.072711 26 C 3.739887 8.073952 9.903729 4.831544 6.815693 27 C 2.842167 6.700549 8.798343 4.832249 5.589729 28 C 4.878114 8.966684 10.885107 3.509109 7.921711 29 C 4.226462 7.748137 9.886511 3.508771 6.890824 30 C 5.071104 8.820019 10.876315 2.595985 7.953023 31 C 6.475041 9.979713 12.061772 1.158054 9.283229 32 H 3.328726 4.933636 5.913547 10.941379 2.140798 33 H 3.036074 2.721166 4.204817 9.490983 2.159727 34 H 3.997838 3.302551 3.914442 11.069080 2.200615 35 H 2.752174 5.337381 7.093720 9.272756 2.810003 36 H 4.032607 5.492239 6.787110 11.025752 2.769227 37 H 3.215122 6.409202 7.848728 10.085255 3.494361 38 H 3.798612 2.054948 4.152484 9.742896 1.936758 39 H 5.212533 3.575634 4.906700 11.446105 2.725144 40 H 7.583317 5.776805 5.185215 15.052503 4.715149 41 H 7.523226 5.201944 5.603950 13.908999 4.717967 42 H 6.401999 3.226326 2.155210 13.075751 3.916656 43 H 3.358726 7.324283 8.676907 7.724877 5.770728 44 H 7.266051 2.101913 2.151016 12.363395 4.910840 45 H 4.092518 8.464633 10.136540 5.635982 7.100457 46 H 2.469936 5.935484 8.095144 5.651433 4.806767 47 H 5.842846 9.923501 11.779792 3.488964 8.902724 48 H 4.861747 7.896809 10.098041 3.487766 7.225401 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902282 3.059714 0.000000 15 C 1.507547 2.889625 3.861742 2.489913 0.000000 16 C 3.167170 3.064995 1.393649 3.840436 4.494160 17 C 3.548719 3.660777 1.395492 3.583428 4.888812 18 C 3.670998 4.425491 5.880541 4.269908 2.216366 19 C 4.441281 4.372692 2.449614 4.853843 5.829518 20 C 4.723227 4.816234 2.436807 4.643017 6.145021 21 C 4.797931 2.527922 3.431190 6.002919 5.394142 22 C 3.914102 4.506454 6.162372 4.777034 2.434717 23 C 5.056884 5.074132 2.788933 5.161713 6.512797 24 C 4.940129 5.573221 7.019832 5.312443 3.585361 25 C 5.598245 3.473894 4.010406 6.515991 6.180261 26 C 6.159323 6.718547 8.317245 6.569398 4.720260 27 C 5.225438 5.825464 7.025052 5.364892 4.127874 28 C 7.354484 7.858210 9.422653 7.643686 5.971464 29 C 6.588829 7.107230 8.299310 6.631948 5.513516 30 C 7.537652 8.026565 9.413854 7.669597 6.301485 31 C 8.921571 9.364563 10.722444 8.981607 7.721616 32 H 1.094993 2.806390 2.643629 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189935 2.642580 34 H 2.721694 1.089874 2.897558 4.203641 3.033771 35 H 2.160618 4.172501 3.509761 1.090490 2.738064 36 H 2.170086 4.239837 2.690921 1.092345 3.443600 37 H 2.162227 4.697342 4.010082 1.092016 2.722377 38 H 3.227568 2.450113 2.685728 3.766530 3.750318 39 H 3.735344 3.917148 2.133604 3.577865 4.908519 40 H 5.159345 5.044444 3.426076 5.645413 6.479982 41 H 5.604229 5.735568 3.423561 5.339520 6.999166 42 H 4.942075 2.860787 3.752232 6.229852 5.529014 43 H 4.948850 5.364159 7.159072 5.825734 3.494276 44 H 6.457697 4.456990 4.797612 7.243171 7.037812 45 H 6.334153 6.888506 8.583724 6.863442 4.839115 46 H 4.581203 5.216531 6.173958 4.623390 3.728224 47 H 8.291624 8.766161 10.410436 8.612430 6.866409 48 H 7.060607 7.544438 8.550615 6.972586 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.634544 6.767541 0.000000 19 C 1.383901 2.789585 7.991875 0.000000 20 C 2.756200 1.392123 8.106967 2.428094 0.000000 21 C 3.402360 4.185124 6.870457 4.129398 4.804905 22 C 6.652443 7.247174 1.368381 8.008080 8.521572 23 C 2.362373 2.386038 8.617217 1.386677 1.385385 24 C 7.911133 7.745841 1.475048 9.258357 9.117001 25 C 4.534497 4.153217 7.384874 5.130982 4.785577 26 C 9.126024 9.106641 2.508039 10.487484 10.473719 27 C 8.099617 7.516347 2.484433 9.395690 8.888632 28 C 10.322056 10.101085 3.778905 11.674912 11.479509 29 C 9.423131 8.687900 3.763851 10.700839 10.047469 30 C 10.454442 9.913563 4.266655 11.771160 11.286222 31 C 11.808446 11.139271 5.704569 13.109706 12.500547 32 H 2.766010 3.846953 4.314984 3.986050 4.811894 33 H 4.123140 4.470986 3.660358 5.449163 5.722578 34 H 2.941985 4.210035 4.681535 4.229806 5.209824 35 H 4.551015 3.774230 4.071737 5.567088 4.933149 36 H 3.380596 2.959054 5.335416 4.155656 3.803335 37 H 4.574050 4.589823 4.289932 5.531755 5.540665 38 H 3.962580 2.851108 4.918162 5.012430 4.165154 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839241 2.167385 8.869596 3.400585 1.083204 42 H 3.335851 4.693624 7.095662 3.997804 5.204866 43 H 7.568030 8.282265 2.213721 8.915169 9.545097 44 H 5.408734 4.672484 8.125408 5.877640 5.188097 45 H 9.249414 9.498271 2.735432 10.614256 10.840255 46 H 7.331014 6.551320 2.673529 8.582144 7.912588 47 H 11.258036 11.134463 4.655151 12.619843 12.511581 48 H 9.762337 8.771805 4.633909 10.984344 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756506 8.826321 0.000000 24 C 7.935166 2.536641 9.768460 0.000000 25 C 2.091578 7.702576 5.217706 8.163414 0.000000 26 C 9.018954 3.022463 11.072259 1.401382 9.328804 27 C 8.101094 3.766791 9.714267 1.400870 7.981289 28 C 10.095392 4.404269 12.175058 2.421977 10.203104 29 C 9.281983 4.948104 10.949105 2.422059 8.982836 30 C 10.213306 5.202949 12.118632 2.791745 10.045065 31 C 11.475706 6.616684 13.395648 4.229676 11.164097 32 H 4.769708 4.230428 4.838893 5.697233 5.924830 33 H 3.245647 3.817527 6.102003 4.693248 3.888716 34 H 2.642698 4.445456 5.187968 5.972824 4.134719 35 H 6.321406 4.870219 5.693625 4.863806 6.510954 36 H 5.984414 5.798425 4.302196 6.375506 6.461831 37 H 6.875096 4.677661 5.930525 5.330751 7.535811 38 H 3.770810 5.622424 5.056707 5.623467 3.250878 39 H 4.680268 7.217228 3.372223 7.354263 4.237621 40 H 4.581660 8.524819 2.163075 9.987063 5.829754 41 H 5.641599 9.388894 2.141564 9.781133 5.299667 42 H 1.081185 6.862520 4.882287 8.274433 3.152496 43 H 7.558048 1.079927 9.796975 2.941672 8.488662 44 H 3.135930 8.551851 5.751150 8.775390 1.080509 45 H 9.163395 2.726813 11.317340 2.162018 9.695146 46 H 7.455813 4.031223 8.803506 2.146726 7.219632 47 H 10.969777 5.068017 13.169677 3.406307 11.139812 48 H 9.611239 5.890359 11.100868 3.406729 9.087127 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437930 32 H 6.805463 6.152688 8.075677 7.531709 8.391817 33 H 5.793276 4.972669 6.892843 6.217026 7.073922 34 H 7.003614 6.440581 8.236070 7.761889 8.569070 35 H 6.184208 4.662867 7.124698 5.846244 6.978721 36 H 7.651214 6.349740 8.708943 7.585325 8.679106 37 H 6.461389 5.534648 7.555050 6.775405 7.690705 38 H 6.962338 5.267833 7.825244 6.357859 7.561292 39 H 8.745064 6.945649 9.631579 8.025274 9.311014 40 H 11.157979 10.231101 12.393772 11.563086 12.578292 41 H 11.162398 9.422333 12.094475 10.502120 11.793595 42 H 9.288463 8.601691 10.444503 9.837258 10.692707 43 H 2.915982 4.304278 4.246654 5.302431 5.276816 44 H 9.947503 8.449274 10.720997 9.341884 10.443033 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874845 2.148382 3.394272 47 H 2.149152 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399581 3.328948 0.000000 34 H 9.947780 2.561960 1.782522 0.000000 35 H 8.227303 3.061646 4.270100 4.699877 0.000000 36 H 9.963699 2.502278 4.748155 4.521663 1.777465 37 H 9.003306 2.488038 4.909276 4.831443 1.774748 38 H 8.741807 4.038728 2.568323 3.507205 3.450935 39 H 10.468006 4.301441 4.513824 4.670694 3.444682 40 H 13.943331 4.520773 6.127509 4.696197 6.453158 41 H 12.943794 5.786131 6.577153 6.217233 5.484390 42 H 12.001796 4.678414 3.636337 2.534593 6.707255 43 H 6.618865 5.166486 4.632391 5.207297 5.932818 44 H 11.473967 6.864974 4.778355 5.186517 7.124879 45 H 4.587330 6.825706 5.997525 7.007499 6.639614 46 H 4.600625 5.592884 4.469269 5.940797 3.822513 47 H 2.674410 8.950985 7.787426 9.076061 8.139409 48 H 2.673186 8.068175 6.702788 8.301810 6.074619 36 37 38 39 40 36 H 0.000000 37 H 1.773948 0.000000 38 H 3.964114 4.801384 0.000000 39 H 3.096265 4.633113 2.389498 0.000000 40 H 4.974730 6.200475 5.988228 4.955803 0.000000 41 H 4.460766 6.230377 4.724362 2.501723 4.297703 42 H 6.205053 6.991437 4.582142 5.346102 4.212844 43 H 6.842647 5.654767 6.600767 8.272187 9.365787 44 H 7.148656 8.296915 3.767895 4.598420 6.605075 45 H 7.950889 6.661111 7.482283 9.248856 11.196940 46 H 5.533759 4.945408 4.346670 5.923814 9.469179 47 H 9.689182 8.460549 8.859457 10.691162 13.301585 48 H 7.840868 7.199152 6.450460 8.003918 11.903137 41 42 43 44 45 41 H 0.000000 42 H 6.127729 0.000000 43 H 10.431291 7.513817 0.000000 44 H 5.502438 4.168941 9.341249 0.000000 45 H 11.600564 9.311166 2.266889 10.393152 0.000000 46 H 8.400486 8.023742 4.774187 7.655989 4.295453 47 H 13.147595 11.272101 4.702552 11.668210 2.461197 48 H 10.446488 10.256995 6.322315 9.331691 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306995740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2762 1500. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3441 3134. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000796 -0.000003405 -0.000001745 2 9 0.000000564 -0.000002404 0.000000055 3 9 -0.000000483 0.000001266 0.000000542 4 8 -0.000000379 0.000001339 0.000000520 5 7 0.000000003 -0.000001194 0.000003629 6 7 -0.000000702 -0.000000478 -0.000001155 7 7 -0.000000534 0.000000499 0.000003927 8 7 0.000000120 -0.000001313 0.000005746 9 7 -0.000000753 0.000002659 -0.000001003 10 6 -0.000000054 -0.000000004 0.000000246 11 6 0.000000394 -0.000000340 -0.000001431 12 6 0.000000418 -0.000001715 0.000001298 13 6 -0.000000076 0.000000247 0.000000660 14 6 -0.000000051 0.000001151 -0.000002572 15 6 0.000000761 -0.000000674 -0.000002603 16 6 0.000000629 -0.000000796 -0.000000049 17 6 -0.000000578 0.000001935 0.000000539 18 6 0.000000872 -0.000001137 -0.000001435 19 6 -0.000000522 -0.000000612 -0.000000251 20 6 -0.000000363 0.000002264 0.000000645 21 6 -0.000000070 -0.000001586 0.000003442 22 6 0.000000480 -0.000002586 -0.000002057 23 6 0.000000033 0.000000963 0.000001175 24 6 0.000000154 -0.000000455 -0.000001564 25 6 -0.000000121 -0.000000134 0.000004945 26 6 0.000000285 -0.000001033 -0.000002145 27 6 -0.000000079 0.000001379 -0.000001161 28 6 0.000000110 -0.000000208 -0.000002288 29 6 -0.000000255 0.000002019 -0.000000895 30 6 -0.000000203 0.000001213 -0.000001170 31 6 -0.000000160 0.000002202 -0.000001442 32 1 0.000000348 -0.000001521 -0.000001820 33 1 0.000000210 -0.000001429 0.000001621 34 1 0.000000386 -0.000002560 0.000001088 35 1 -0.000000310 0.000001956 -0.000002413 36 1 -0.000000210 0.000001428 -0.000002730 37 1 0.000000133 0.000000611 -0.000004106 38 1 -0.000000444 0.000001527 0.000001907 39 1 -0.000000652 0.000002944 0.000000828 40 1 0.000000457 -0.000001596 0.000000172 41 1 -0.000000769 0.000003487 0.000001057 42 1 0.000000474 -0.000003178 0.000003471 43 1 0.000000961 -0.000003713 -0.000002009 44 1 -0.000000700 0.000001081 0.000006332 45 1 0.000000646 -0.000002370 -0.000002286 46 1 -0.000000382 0.000001910 -0.000000826 47 1 0.000000297 -0.000000969 -0.000002140 48 1 -0.000000680 0.000003331 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006332 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000760 RMS 0.000000142 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -3.77D-11 DEPred=-2.59D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.71D-05 DXMaxT set to 1.64D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00090 0.00280 0.00445 0.00469 0.00527 Eigenvalues --- 0.00766 0.00934 0.01260 0.01409 0.01474 Eigenvalues --- 0.01540 0.01802 0.01899 0.02084 0.02097 Eigenvalues --- 0.02127 0.02148 0.02158 0.02179 0.02187 Eigenvalues --- 0.02191 0.02198 0.02205 0.02212 0.02233 Eigenvalues --- 0.02237 0.02258 0.02273 0.02283 0.02303 Eigenvalues --- 0.02456 0.02496 0.02516 0.02798 0.04053 Eigenvalues --- 0.04877 0.05075 0.05286 0.05639 0.05669 Eigenvalues --- 0.05714 0.05807 0.06748 0.06977 0.07035 Eigenvalues --- 0.07730 0.08478 0.08564 0.09266 0.12354 Eigenvalues --- 0.14842 0.15059 0.15858 0.15946 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16022 0.16053 0.16154 0.16232 0.17153 Eigenvalues --- 0.17623 0.19403 0.20278 0.21283 0.22029 Eigenvalues --- 0.22541 0.22720 0.23442 0.23920 0.24144 Eigenvalues --- 0.24307 0.24563 0.24897 0.24947 0.25010 Eigenvalues --- 0.25304 0.25427 0.25975 0.26807 0.27657 Eigenvalues --- 0.28280 0.28786 0.29477 0.30841 0.31421 Eigenvalues --- 0.32378 0.33458 0.33877 0.34133 0.34529 Eigenvalues --- 0.34572 0.34578 0.34744 0.34898 0.35182 Eigenvalues --- 0.35474 0.35488 0.35555 0.35596 0.35633 Eigenvalues --- 0.35667 0.35724 0.35928 0.36113 0.36387 Eigenvalues --- 0.37088 0.40028 0.40484 0.41922 0.42661 Eigenvalues --- 0.43156 0.43430 0.44460 0.45798 0.46245 Eigenvalues --- 0.46721 0.46998 0.47314 0.47498 0.47603 Eigenvalues --- 0.48095 0.48932 0.49596 0.50929 0.52478 Eigenvalues --- 0.53078 0.53447 0.54810 0.56819 0.61556 Eigenvalues --- 0.65314 0.66657 1.30356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.45686313D-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= 9.00968211D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00012608 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 3.29666 0.00000 0.00000 -0.00000 -0.00000 3.29666 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 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0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92838 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91096 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000816 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-1.128864D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758153 -1.550256 2.613088 2 9 0 -3.555639 -0.925053 1.740151 3 9 0 -6.938565 -0.986843 -1.491882 4 8 0 -0.783419 0.307296 -1.221393 5 7 0 -2.204338 2.004687 0.784827 6 7 0 1.569342 -1.036741 0.238594 7 7 0 -1.995096 2.742742 -0.324888 8 7 0 -3.830436 3.466130 0.764901 9 7 0 8.697218 0.779571 -1.731509 10 6 0 -1.506732 -0.179290 -0.116402 11 6 0 -0.867495 -1.537592 0.291235 12 6 0 -1.388202 0.834154 1.047362 13 6 0 -2.976241 -0.397434 -0.489809 14 6 0 -0.783593 -2.491022 -0.903401 15 6 0 0.498878 -1.349201 0.899700 16 6 0 -3.934664 -0.764727 0.452942 17 6 0 -3.420146 -0.237102 -1.803064 18 6 0 2.669318 -0.932480 1.066492 19 6 0 -5.270033 -0.968912 0.152481 20 6 0 -4.751851 -0.432942 -2.158334 21 6 0 -3.307299 2.438424 1.413107 22 6 0 2.416509 -1.173466 2.389549 23 6 0 -5.651661 -0.795584 -1.169333 24 6 0 3.974127 -0.574157 0.479256 25 6 0 -2.994031 3.608036 -0.292346 26 6 0 5.158250 -0.666079 1.223082 27 6 0 4.034646 -0.132492 -0.848789 28 6 0 6.375558 -0.316762 0.660516 29 6 0 5.247494 0.217833 -1.422760 30 6 0 6.421301 0.127357 -0.666635 31 6 0 7.681990 0.488613 -1.256381 32 1 0 -1.519280 -1.969155 1.058006 33 1 0 -0.343950 1.144522 1.132541 34 1 0 -1.719454 0.407336 1.993895 35 1 0 -0.125515 -2.073253 -1.666009 36 1 0 -1.773741 -2.651076 -1.336077 37 1 0 -0.383489 -3.455175 -0.582740 38 1 0 -1.026872 1.242037 -1.341388 39 1 0 -2.694939 0.040134 -2.559030 40 1 0 -5.980315 -1.249766 0.919828 41 1 0 -5.093306 -0.309496 -3.178873 42 1 0 -3.675418 1.985309 2.323128 43 1 0 3.095841 -1.143176 3.228496 44 1 0 -3.115530 4.364830 -1.053924 45 1 0 5.135448 -1.024172 2.246500 46 1 0 3.117876 -0.065492 -1.422458 47 1 0 7.289681 -0.391095 1.238548 48 1 0 5.291220 0.561795 -2.450024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445413 0.000000 3 F 8.741149 4.679107 0.000000 4 O 4.531025 4.239650 6.295537 0.000000 5 N 4.975591 3.364823 6.045292 2.987484 0.000000 6 N 2.561240 5.341589 8.682253 3.077902 4.877429 7 N 5.885738 4.489143 6.301553 2.864136 1.349064 8 N 7.045216 4.506564 5.880689 4.817458 2.186415 9 N 9.345179 12.848761 15.737069 9.506090 11.255077 10 C 3.802547 2.863734 5.661175 1.407463 2.463457 11 C 2.834412 3.114591 6.351435 2.387200 3.818183 12 C 3.569838 2.876204 6.369483 2.406364 1.450913 13 C 4.990257 2.363642 4.129355 2.416676 2.826785 14 C 3.953191 4.138219 6.363375 2.816328 5.007995 15 C 1.744518 4.162376 7.820904 2.981158 4.309192 16 C 5.225497 1.351396 3.585401 3.725986 3.282351 17 C 6.219723 3.611925 3.610847 2.754458 3.633316 18 C 2.534987 6.261307 9.942819 4.323523 5.697262 19 C 6.536939 2.337041 2.342702 4.862709 4.317480 20 C 7.373940 4.107466 2.352166 4.144184 4.592826 21 C 5.820431 3.388452 5.775596 4.225194 1.341413 22 C 1.715251 6.012486 10.130042 5.046890 5.833354 23 C 7.480772 3.588198 1.340425 4.991877 4.852246 24 C 3.981018 7.642668 11.096962 5.128686 6.702032 25 C 7.009166 4.999535 6.173423 4.079806 2.086779 26 C 4.698377 8.733058 12.401889 6.498180 7.844282 27 C 4.972933 8.058734 11.025192 4.852422 6.794200 28 C 6.073655 10.008212 13.503618 7.428457 8.889273 29 C 6.290341 9.423658 12.245654 6.034937 7.974715 30 C 6.755903 10.316953 13.431624 7.228287 8.946103 31 C 8.189585 11.715885 14.696703 8.467423 10.208060 32 H 2.789347 2.387935 6.069228 3.304449 4.041702 33 H 3.266264 3.868756 7.410753 2.536746 2.078901 34 H 3.217779 2.282811 6.429113 3.350260 2.061186 35 H 4.400576 4.968505 6.901323 2.509489 5.192079 36 H 4.818526 3.951897 5.428569 3.121835 5.134176 37 H 3.891707 4.675455 7.063160 3.837188 5.915726 38 H 5.159564 4.537271 6.319705 0.973349 2.547322 39 H 6.419034 4.489470 4.494647 2.348310 3.909160 40 H 6.954450 2.580198 2.608393 5.832409 4.986751 41 H 8.326216 5.190388 2.590313 4.773603 5.423329 42 H 5.678102 2.970592 5.834048 4.872680 2.128573 43 H 2.451373 6.819453 11.090343 6.078983 6.631173 44 H 7.964963 5.998618 6.591495 4.682987 3.127547 45 H 4.424010 8.706389 12.639568 6.987995 8.073594 46 H 4.904942 7.434833 10.098798 3.924220 6.122393 47 H 6.774502 10.870036 14.500108 8.468412 9.802144 48 H 7.116500 9.901273 12.364625 6.202866 8.290330 6 7 8 9 10 6 N 0.000000 7 N 5.225631 0.000000 8 N 7.050564 2.253753 0.000000 9 N 7.614914 10.961669 13.053420 0.000000 10 C 3.213016 2.969889 4.411960 10.375383 0.000000 11 C 2.488332 4.469044 5.834434 10.047113 1.555563 12 C 3.591854 2.427777 3.601610 10.461396 1.547729 13 C 4.647752 3.294017 4.151033 11.798169 1.531821 14 C 2.992555 5.403211 6.895951 10.063216 2.546841 15 C 1.296374 4.946061 6.476770 8.869481 2.534487 16 C 5.514890 4.082803 4.243624 12.912053 2.561590 17 C 5.450025 3.618735 4.525120 12.160150 2.551338 18 C 1.380664 6.099176 7.854013 6.862617 4.405215 19 C 6.840253 4.972873 4.702882 14.201785 3.854638 20 C 6.787290 4.587612 4.959543 13.510359 3.842476 21 C 6.102285 2.198889 1.322885 12.519937 3.526169 22 C 2.315814 6.493621 7.949192 7.761750 4.760252 23 C 7.360931 5.157839 5.021985 14.446020 4.320755 24 C 2.460670 6.876052 8.792993 5.387731 5.527255 25 C 6.533010 1.321993 1.355537 12.114318 4.072697 26 C 3.739903 8.073823 9.903613 4.831543 6.815656 27 C 2.842146 6.700689 8.798499 4.832249 5.589763 28 C 4.878125 8.966573 10.885011 3.509108 7.921678 29 C 4.226447 7.748264 9.886663 3.508771 6.890852 30 C 5.071102 8.820021 10.876342 2.595984 7.953018 31 C 6.475039 9.979718 12.061805 1.158055 9.283224 32 H 3.328726 4.933637 5.913517 10.941376 2.140796 33 H 3.036073 2.721155 4.204831 9.490980 2.159722 34 H 3.997827 3.302552 3.914447 11.069067 2.200622 35 H 2.752164 5.337391 7.093696 9.272729 2.810006 36 H 4.032600 5.492246 6.787070 11.025728 2.769228 37 H 3.215114 6.409207 7.848697 10.085235 3.494362 38 H 3.798618 2.054957 4.152471 9.742894 1.936757 39 H 5.212528 3.575648 4.906660 11.446083 2.725145 40 H 7.583322 5.776799 5.185138 15.052500 4.715150 41 H 7.523220 5.201951 5.603887 13.908971 4.717965 42 H 6.401997 3.226325 2.155211 13.075779 3.916631 43 H 3.358726 7.324243 8.676884 7.724897 5.770710 44 H 7.266058 2.101912 2.151018 12.363422 4.910826 45 H 4.092549 8.464415 10.136322 5.635978 7.100400 46 H 2.469894 5.935766 8.095426 5.651433 4.806842 47 H 5.842863 9.923323 11.779623 3.488962 8.902675 48 H 4.861724 7.897033 10.098292 3.487766 7.225451 11 12 13 14 15 11 C 0.000000 12 C 2.543235 0.000000 13 C 2.521269 2.530132 0.000000 14 C 1.530758 3.902284 3.059717 0.000000 15 C 1.507547 2.889621 3.861742 2.489912 0.000000 16 C 3.167174 3.065000 1.393649 3.840443 4.494163 17 C 3.548717 3.660781 1.395492 3.583428 4.888809 18 C 3.670998 4.425475 5.880533 4.269909 2.216367 19 C 4.441282 4.372696 2.449614 4.853848 5.829519 20 C 4.723225 4.816238 2.436807 4.643018 6.145019 21 C 4.797911 2.527921 3.431149 6.002894 5.394133 22 C 3.914102 4.506421 6.162360 4.777042 2.434716 23 C 5.056885 5.074137 2.788934 5.161716 6.512797 24 C 4.940128 5.573209 7.019824 5.312440 3.585362 25 C 5.598233 3.473892 4.010374 6.515975 6.180258 26 C 6.159341 6.718453 8.317217 6.569463 4.720273 27 C 5.225414 5.825554 7.025069 5.364800 4.127863 28 C 7.354496 7.858131 9.422626 7.643735 5.971474 29 C 6.588807 7.107307 8.299322 6.631865 5.513507 30 C 7.537647 8.026562 9.413844 7.669581 6.301486 31 C 8.921565 9.364561 10.722434 8.981588 7.721615 32 H 1.094992 2.806392 2.643629 2.158865 2.117160 33 H 2.859306 1.092724 3.455228 4.189931 2.642580 34 H 2.721697 1.089874 2.897577 4.203646 3.033757 35 H 2.160618 4.172502 3.509765 1.090490 2.738062 36 H 2.170085 4.239840 2.690925 1.092345 3.443599 37 H 2.162225 4.697342 4.010085 1.092016 2.722376 38 H 3.227568 2.450114 2.685720 3.766529 3.750321 39 H 3.735343 3.917154 2.133605 3.577863 4.908517 40 H 5.159351 5.044451 3.426078 5.645422 6.479987 41 H 5.604226 5.735573 3.423560 5.339518 6.999162 42 H 4.942049 2.860785 3.752190 6.229821 5.529001 43 H 4.948848 5.364123 7.159057 5.825742 3.494274 44 H 6.457685 4.456988 4.797581 7.243154 7.037808 45 H 6.334192 6.888346 8.583687 6.863568 4.839141 46 H 4.581158 5.216714 6.174000 4.623211 3.728200 47 H 8.291645 8.766039 10.410399 8.612513 6.866424 48 H 7.060574 7.544572 8.550641 6.972452 6.151349 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.634543 6.767530 0.000000 19 C 1.383900 2.789585 7.991873 0.000000 20 C 2.756199 1.392123 8.106959 2.428095 0.000000 21 C 3.402306 4.185085 6.870450 4.129339 4.804858 22 C 6.652437 7.247160 1.368381 8.008074 8.521561 23 C 2.362373 2.386038 8.617212 1.386678 1.385385 24 C 7.911131 7.745829 1.475049 9.258354 9.116991 25 C 4.534458 4.153184 7.384866 5.130937 4.785535 26 C 9.126003 9.106616 2.508042 10.487468 10.473702 27 C 8.099637 7.516350 2.484433 9.395701 8.888628 28 C 10.322036 10.101059 3.778907 11.674895 11.479487 29 C 9.423147 8.687898 3.763852 10.700846 10.047460 30 C 10.454438 9.913546 4.266657 11.771153 11.286205 31 C 11.808442 11.139253 5.704571 13.109697 12.500527 32 H 2.766014 3.846950 4.314987 3.986052 4.811893 33 H 4.123143 4.470978 3.660339 5.449166 5.722572 34 H 2.942010 4.210054 4.681506 4.229832 5.209847 35 H 4.551023 3.774232 4.071733 5.567094 4.933152 36 H 3.380604 2.959053 5.335417 4.155664 3.803336 37 H 4.574056 4.589822 4.289940 5.531760 5.540665 38 H 3.962572 2.851098 4.918153 5.012420 4.165144 39 H 3.355099 1.083637 6.547186 3.873186 2.148312 40 H 2.153586 3.872220 8.656692 1.082682 3.413415 41 H 3.839240 2.167385 8.869586 3.400586 1.083204 42 H 3.335792 4.693584 7.095653 3.997740 5.204819 43 H 7.568020 8.282249 2.213725 8.915160 9.545084 44 H 5.408695 4.672449 8.125399 5.877593 5.188052 45 H 9.249383 9.498244 2.735439 10.614235 10.840239 46 H 7.331055 6.551339 2.673526 8.582168 7.912593 47 H 11.258006 11.134429 4.655154 12.619818 12.511556 48 H 9.762367 8.771812 4.633909 10.984360 10.096427 21 22 23 24 25 21 C 0.000000 22 C 6.838214 0.000000 23 C 4.756452 8.826314 0.000000 24 C 7.935168 2.536644 9.768454 0.000000 25 C 2.091578 7.702549 5.217660 8.163415 0.000000 26 C 9.018845 3.022454 11.072245 1.401383 9.328679 27 C 8.101231 3.766806 9.714267 1.400870 7.981446 28 C 10.095304 4.404266 12.175041 2.421978 10.202998 29 C 9.282114 4.948119 10.949101 2.422060 8.982986 30 C 10.213326 5.202957 12.118620 2.791747 10.045083 31 C 11.475731 6.616691 13.395634 4.229676 11.164120 32 H 4.769682 4.230433 4.838893 5.697235 5.924813 33 H 3.245664 3.817496 6.102002 4.693233 3.888718 34 H 2.642704 4.445410 5.187994 5.972799 4.134722 35 H 6.321387 4.870221 5.693630 4.863797 6.510943 36 H 5.984382 5.798432 4.302200 6.375501 6.461808 37 H 6.875070 4.677680 5.930528 5.330752 7.535795 38 H 3.770801 5.622403 5.056697 5.623460 3.250870 39 H 4.680241 7.217213 3.372223 7.354250 4.237598 40 H 4.581603 8.524820 2.163073 9.987065 5.829708 41 H 5.641557 9.388882 2.141563 9.781120 5.299628 42 H 1.081185 6.862496 4.882232 8.274435 3.152496 43 H 7.558022 1.079926 9.796965 2.941681 8.488632 44 H 3.135930 8.551823 5.751100 8.775390 1.080509 45 H 9.163192 2.726789 11.317327 2.162019 9.694922 46 H 7.456064 4.031243 8.803516 2.146724 7.219928 47 H 10.969623 5.068008 13.169656 3.406307 11.139632 48 H 9.611454 5.890379 11.100869 3.406729 9.087383 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721601 3.722233 2.455583 2.455153 1.437930 32 H 6.805488 6.152666 8.075696 7.531689 8.391816 33 H 5.793158 4.972780 6.892746 6.217118 7.073916 34 H 7.003512 6.440647 8.235984 7.761946 8.569055 35 H 6.184267 4.662761 7.124740 5.846149 6.978699 36 H 7.651274 6.349651 8.708988 7.585241 8.679087 37 H 6.461496 5.534521 7.555133 6.775292 7.690692 38 H 6.962266 5.267917 7.825180 6.357930 7.561289 39 H 8.745038 6.945649 9.631551 8.025268 9.310994 40 H 11.157969 10.231117 12.393762 11.563098 12.578291 41 H 11.162382 9.422321 12.094453 10.502102 11.793573 42 H 9.288361 8.601815 10.444420 9.837377 10.692727 43 H 2.915963 4.304311 4.246648 5.302465 5.276835 44 H 9.947373 8.449437 10.720884 9.342044 10.443051 45 H 1.084497 3.404067 2.133927 3.875383 3.386117 46 H 3.394512 1.083537 3.874843 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084202 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801039 0.000000 33 H 8.399576 3.328955 0.000000 34 H 9.947766 2.561966 1.782522 0.000000 35 H 8.227277 3.061646 4.270090 4.699879 0.000000 36 H 9.963676 2.502279 4.748151 4.521675 1.777465 37 H 9.003289 2.488036 4.909273 4.831444 1.774748 38 H 8.741805 4.038727 2.568310 3.507209 3.450937 39 H 10.467984 4.301438 4.513814 4.670710 3.444682 40 H 13.943329 4.520780 6.127517 4.696227 6.453167 41 H 12.943769 5.786128 6.577145 6.217255 5.484391 42 H 12.001820 4.678381 3.636357 2.534598 6.707231 43 H 6.618883 5.166489 4.632359 5.207244 5.932820 44 H 11.473991 6.864957 4.778354 5.186520 7.124868 45 H 4.587326 6.825753 5.997328 7.007332 6.639731 46 H 4.600625 5.592839 4.469496 5.940942 3.822304 47 H 2.674408 8.951014 7.787277 9.075933 8.139486 48 H 2.673186 8.068140 6.702946 8.301917 6.074469 36 37 38 39 40 36 H 0.000000 37 H 1.773948 0.000000 38 H 3.964110 4.801384 0.000000 39 H 3.096261 4.633110 2.389492 0.000000 40 H 4.974741 6.200484 5.988220 4.955803 0.000000 41 H 4.460764 6.230376 4.724351 2.501721 4.297702 42 H 6.205016 6.991404 4.582131 5.346074 4.212779 43 H 6.842654 5.654786 6.600746 8.272171 9.365784 44 H 7.148632 8.296899 3.767886 4.598394 6.605027 45 H 7.951010 6.661309 7.482167 9.248828 11.196925 46 H 5.533590 4.945163 4.346853 5.923831 9.469207 47 H 9.689262 8.460686 8.859359 10.691127 13.301567 48 H 7.840732 7.198966 6.450588 8.003921 11.903157 41 42 43 44 45 41 H 0.000000 42 H 6.127687 0.000000 43 H 10.431277 7.513791 0.000000 44 H 5.502393 4.168942 9.341219 0.000000 45 H 11.600553 9.310972 2.266821 10.392919 0.000000 46 H 8.400479 8.023966 4.774229 7.656299 4.295453 47 H 13.147571 11.271956 4.702532 11.668019 2.461193 48 H 10.446470 10.257191 6.322358 9.331967 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484513 4.302024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894096 0.0617343 0.0598188 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6331456577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 -0.000003 0.000002 Rot= 1.000000 -0.000004 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255286 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 -0.000003113 -0.000001667 2 9 0.000000507 -0.000002419 -0.000000070 3 9 -0.000001166 0.000001193 0.000000271 4 8 -0.000000070 0.000001210 0.000000009 5 7 -0.000001869 -0.000001354 0.000002983 6 7 -0.000001411 -0.000000859 -0.000000343 7 7 -0.000000488 0.000000327 0.000003494 8 7 -0.000000304 -0.000001999 0.000005438 9 7 -0.000001378 0.000002386 -0.000000684 10 6 0.000000344 0.000000129 0.000000775 11 6 0.000000560 -0.000000150 -0.000001135 12 6 0.000001255 -0.000001422 0.000000995 13 6 -0.000001066 -0.000000058 0.000000815 14 6 -0.000000198 0.000001037 -0.000002544 15 6 0.000001428 -0.000000149 -0.000003650 16 6 0.000001911 -0.000000579 0.000000249 17 6 -0.000000734 0.000001966 0.000000389 18 6 0.000001080 -0.000000604 -0.000001027 19 6 -0.000001750 -0.000000569 -0.000001424 20 6 -0.000000273 0.000002210 0.000000288 21 6 0.000001424 -0.000000991 0.000004031 22 6 0.000000743 -0.000002949 -0.000002056 23 6 0.000000985 0.000000961 0.000002358 24 6 0.000000328 -0.000000694 -0.000001480 25 6 0.000000780 -0.000000050 0.000005567 26 6 0.000000274 -0.000000840 -0.000002485 27 6 -0.000000112 0.000001541 -0.000001398 28 6 -0.000000458 -0.000000460 -0.000002215 29 6 -0.000000514 0.000001949 -0.000000613 30 6 -0.000000282 0.000001078 -0.000000961 31 6 0.000001000 0.000002755 -0.000002173 32 1 0.000000225 -0.000001776 -0.000001584 33 1 0.000000202 -0.000001275 0.000002073 34 1 0.000000015 -0.000002772 0.000000933 35 1 -0.000000323 0.000001955 -0.000002430 36 1 -0.000000252 0.000001402 -0.000002794 37 1 0.000000120 0.000000604 -0.000004243 38 1 -0.000000333 0.000001711 0.000002007 39 1 -0.000000637 0.000002929 0.000000978 40 1 0.000000747 -0.000001613 0.000000461 41 1 -0.000000786 0.000003502 0.000001088 42 1 -0.000000019 -0.000003297 0.000003318 43 1 0.000001148 -0.000003752 -0.000002194 44 1 -0.000000917 0.000001082 0.000006361 45 1 0.000000659 -0.000002596 -0.000002127 46 1 -0.000000296 0.000002020 -0.000000868 47 1 0.000000404 -0.000001083 -0.000002022 48 1 -0.000000717 0.000003478 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001636 RMS 0.000000277 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 DE= 1.56D-10 DEPred=-1.13D-10 R=-1.38D+00 Trust test=-1.38D+00 RLast= 4.37D-04 DXMaxT set to 8.19D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00131 0.00272 0.00372 0.00456 0.00528 Eigenvalues --- 0.00757 0.00941 0.01273 0.01404 0.01469 Eigenvalues --- 0.01542 0.01801 0.01897 0.02086 0.02097 Eigenvalues --- 0.02121 0.02148 0.02156 0.02178 0.02187 Eigenvalues --- 0.02189 0.02199 0.02207 0.02213 0.02235 Eigenvalues --- 0.02244 0.02258 0.02273 0.02282 0.02302 Eigenvalues --- 0.02453 0.02495 0.02510 0.02799 0.04047 Eigenvalues --- 0.04877 0.05087 0.05252 0.05637 0.05664 Eigenvalues --- 0.05715 0.05806 0.06727 0.06921 0.07029 Eigenvalues --- 0.07737 0.08436 0.08602 0.09259 0.12399 Eigenvalues --- 0.14278 0.14921 0.15894 0.15952 0.15996 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16028 0.16048 0.16166 0.16292 0.17164 Eigenvalues --- 0.17546 0.19244 0.20367 0.21036 0.22028 Eigenvalues --- 0.22506 0.22716 0.23435 0.23940 0.24126 Eigenvalues --- 0.24305 0.24493 0.24906 0.24970 0.25004 Eigenvalues --- 0.25298 0.25370 0.25986 0.26722 0.27682 Eigenvalues --- 0.28197 0.28790 0.29472 0.30525 0.31359 Eigenvalues --- 0.32350 0.33562 0.33849 0.34160 0.34528 Eigenvalues --- 0.34552 0.34575 0.34726 0.34898 0.35119 Eigenvalues --- 0.35469 0.35488 0.35523 0.35616 0.35624 Eigenvalues --- 0.35657 0.35718 0.35920 0.36115 0.36378 Eigenvalues --- 0.37034 0.40006 0.40454 0.41911 0.42666 Eigenvalues --- 0.43078 0.43325 0.44345 0.45671 0.46043 Eigenvalues --- 0.46716 0.46995 0.47300 0.47510 0.47609 Eigenvalues --- 0.48103 0.48698 0.49585 0.50797 0.52605 Eigenvalues --- 0.53163 0.53460 0.54828 0.56829 0.61268 Eigenvalues --- 0.65473 0.66939 1.30491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.54858500D-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: 0.58025 0.41975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29666 0.00000 0.00000 0.00000 0.00000 3.29666 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63362 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58587 -0.00000 -0.00000 -0.00000 -0.00000 2.58587 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71729 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87575 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91336 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00001 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92838 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 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2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10044 -0.00000 -0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 -0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 0.00000 0.00000 0.00000 0.00000 2.08714 A79 2.10315 -0.00000 -0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13844 -0.00000 -0.00001 -0.00001 -0.00001 -3.13846 D3 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00611 D4 3.12664 0.00000 -0.00000 0.00000 -0.00000 3.12664 D5 -2.90050 -0.00000 0.00000 0.00001 0.00001 -2.90048 D6 -0.82163 0.00000 0.00001 0.00001 0.00001 -0.82162 D7 1.30041 0.00000 0.00000 0.00001 0.00001 1.30042 D8 3.02894 0.00000 0.00002 0.00003 0.00004 3.02898 D9 0.01400 0.00000 -0.00000 -0.00000 -0.00001 0.01399 D10 -1.01983 -0.00000 0.00000 0.00001 0.00001 -1.01982 D11 1.05756 0.00000 0.00001 0.00002 0.00002 1.05758 D12 3.12687 0.00000 0.00001 0.00001 0.00002 3.12689 D13 1.96653 -0.00000 0.00003 0.00005 0.00007 1.96660 D14 -2.23927 0.00000 0.00003 0.00006 0.00008 -2.23918 D15 -0.16995 0.00000 0.00003 0.00005 0.00008 -0.16987 D16 -0.01981 0.00000 0.00000 0.00001 0.00001 -0.01980 D17 3.12902 -0.00000 -0.00000 -0.00001 -0.00001 3.12901 D18 -3.01905 -0.00000 -0.00002 -0.00003 -0.00005 -3.01910 D19 0.12978 -0.00000 -0.00002 -0.00004 -0.00006 0.12971 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14039 0.00000 0.00001 0.00001 0.00001 3.14041 D22 -0.00052 0.00000 -0.00000 0.00000 0.00000 -0.00052 D23 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00405 D25 3.13232 0.00000 0.00000 0.00000 0.00001 3.13233 D26 0.01600 -0.00000 -0.00000 -0.00001 -0.00001 0.01599 D27 -3.13324 0.00000 0.00000 0.00001 0.00001 -3.13323 D28 -0.00732 0.00000 0.00000 0.00000 0.00001 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92924 -0.00000 -0.00000 -0.00000 -0.00000 -0.92924 D31 1.22419 0.00000 -0.00000 -0.00000 -0.00000 1.22419 D32 -3.00950 0.00000 0.00000 -0.00000 -0.00000 -3.00950 D33 -2.99532 -0.00000 -0.00000 -0.00001 -0.00001 -2.99533 D34 -0.84189 -0.00000 -0.00000 -0.00001 -0.00001 -0.84190 D35 1.20761 -0.00000 -0.00000 -0.00001 -0.00001 1.20760 D36 1.16470 0.00000 -0.00000 -0.00000 -0.00000 1.16470 D37 -2.96505 0.00000 0.00000 -0.00000 -0.00000 -2.96505 D38 -0.91556 0.00000 0.00000 -0.00000 -0.00000 -0.91556 D39 1.29047 0.00000 -0.00000 -0.00001 -0.00001 1.29046 D40 -0.78994 -0.00000 -0.00001 -0.00001 -0.00002 -0.78996 D41 -2.90124 -0.00000 -0.00001 -0.00001 -0.00002 -2.90126 D42 -2.94495 0.00000 -0.00000 -0.00001 -0.00001 -2.94496 D43 1.25782 0.00000 -0.00001 -0.00001 -0.00002 1.25780 D44 -0.85348 -0.00000 -0.00001 -0.00001 -0.00002 -0.85350 D45 -0.83212 -0.00000 -0.00000 -0.00001 -0.00001 -0.83213 D46 -2.91254 -0.00000 -0.00001 -0.00001 -0.00002 -2.91256 D47 1.25935 -0.00000 -0.00001 -0.00001 -0.00002 1.25933 D48 -3.04281 -0.00000 -0.00000 -0.00001 -0.00001 -3.04281 D49 0.09998 -0.00000 -0.00000 -0.00001 -0.00001 0.09997 D50 1.18203 0.00000 -0.00000 -0.00001 -0.00001 1.18203 D51 -1.95836 0.00000 -0.00000 -0.00001 -0.00001 -1.95837 D52 -0.93679 0.00000 -0.00000 -0.00000 -0.00000 -0.93679 D53 2.20600 0.00000 -0.00000 -0.00000 -0.00001 2.20599 D54 1.10602 0.00000 -0.00000 -0.00000 -0.00001 1.10602 D55 -0.99514 0.00000 -0.00000 -0.00000 -0.00000 -0.99515 D56 -3.08742 0.00000 -0.00000 -0.00000 -0.00000 -3.08742 D57 -1.06320 -0.00000 -0.00000 -0.00000 -0.00001 -1.06321 D58 3.11882 -0.00000 -0.00000 -0.00000 -0.00001 3.11881 D59 1.02654 -0.00000 -0.00000 -0.00000 -0.00001 1.02654 D60 -3.12898 -0.00000 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0.00000 0.00000 0.00000 -0.00403 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13698 0.00000 -0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13966 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00515 D86 -3.12668 -0.00000 0.00001 -0.00000 0.00000 -3.12668 D87 3.13891 0.00000 -0.00000 0.00000 0.00000 3.13891 D88 0.00708 0.00000 0.00001 0.00000 0.00001 0.00709 D89 -2.95744 0.00000 0.00008 -0.00000 0.00008 -2.95736 D90 0.18421 0.00000 0.00008 -0.00000 0.00008 0.18429 D91 0.19227 0.00000 0.00009 -0.00001 0.00008 0.19235 D92 -2.94926 0.00000 0.00009 -0.00001 0.00008 -2.94918 D93 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02101 0.00000 0.00001 0.00000 0.00001 0.02102 D103 0.00803 -0.00000 0.00000 -0.00000 0.00000 0.00803 D104 -3.12065 0.00000 0.00001 -0.00000 0.00001 -3.12064 D105 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13521 D106 -0.00349 0.00000 -0.00000 -0.00000 -0.00000 -0.00349 D107 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12442 -0.00000 -0.00001 0.00000 -0.00001 3.12441 D112 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D113 0.00105 0.00000 0.00000 -0.00000 0.00000 0.00105 D114 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 0.00000 3.13971 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13413 -0.00000 -0.00000 0.00000 -0.00000 3.13413 D120 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.500973D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758155 -1.550233 2.613095 2 9 0 -3.555641 -0.925068 1.740151 3 9 0 -6.938570 -0.986892 -1.491878 4 8 0 -0.783428 0.307285 -1.221405 5 7 0 -2.204356 2.004693 0.784793 6 7 0 1.569342 -1.036724 0.238599 7 7 0 -1.995113 2.742733 -0.324931 8 7 0 -3.830401 3.466194 0.764897 9 7 0 8.697228 0.779564 -1.731501 10 6 0 -1.506738 -0.179293 -0.116408 11 6 0 -0.867494 -1.537585 0.291246 12 6 0 -1.388222 0.834162 1.047347 13 6 0 -2.976248 -0.397451 -0.489812 14 6 0 -0.783593 -2.491029 -0.903379 15 6 0 0.498880 -1.349180 0.899705 16 6 0 -3.934665 -0.764747 0.452942 17 6 0 -3.420156 -0.237128 -1.803067 18 6 0 2.669320 -0.932467 1.066495 19 6 0 -5.270035 -0.968943 0.152483 20 6 0 -4.751859 -0.432980 -2.158334 21 6 0 -3.307282 2.438477 1.413101 22 6 0 2.416514 -1.173452 2.389553 23 6 0 -5.651666 -0.795623 -1.169329 24 6 0 3.974131 -0.574151 0.479258 25 6 0 -2.994016 3.608064 -0.292370 26 6 0 5.158264 -0.666169 1.223054 27 6 0 4.034640 -0.132393 -0.848758 28 6 0 6.375573 -0.316856 0.660491 29 6 0 5.247490 0.217929 -1.422725 30 6 0 6.421309 0.127357 -0.666629 31 6 0 7.681999 0.488611 -1.256374 32 1 0 -1.519273 -1.969143 1.058025 33 1 0 -0.343973 1.144532 1.132548 34 1 0 -1.719495 0.407348 1.993874 35 1 0 -0.125524 -2.073264 -1.665997 36 1 0 -1.773743 -2.651096 -1.336046 37 1 0 -0.383479 -3.455176 -0.582712 38 1 0 -1.026879 1.242026 -1.341404 39 1 0 -2.694951 0.040112 -2.559033 40 1 0 -5.980309 -1.249799 0.919836 41 1 0 -5.093318 -0.309540 -3.178873 42 1 0 -3.675400 1.985379 2.323130 43 1 0 3.095850 -1.143160 3.228496 44 1 0 -3.115511 4.364855 -1.053951 45 1 0 5.135468 -1.024341 2.246445 46 1 0 3.117862 -0.065319 -1.422406 47 1 0 7.289704 -0.391267 1.238500 48 1 0 5.291208 0.561965 -2.449966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445412 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531031 4.239654 6.295540 0.000000 5 N 4.975606 3.364844 6.045294 2.987483 0.000000 6 N 2.561239 5.341589 8.682258 3.077905 4.877432 7 N 5.885749 4.489162 6.301558 2.864132 1.349064 8 N 7.045226 4.506639 5.880793 4.817483 2.186413 9 N 9.345179 12.848772 15.737089 9.506108 11.255098 10 C 3.802552 2.863738 5.661177 1.407464 2.463458 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569851 2.876208 6.369479 2.406368 1.450914 13 C 4.990260 2.363644 4.129355 2.416679 2.826787 14 C 3.953185 4.138204 6.363371 2.816328 5.007994 15 C 1.744520 4.162374 7.820907 2.981157 4.309194 16 C 5.225496 1.351396 3.585403 3.725988 3.282361 17 C 6.219728 3.611927 3.610847 2.754460 3.633311 18 C 2.534987 6.261310 9.942826 4.323534 5.697279 19 C 6.536939 2.337041 2.342702 4.862712 4.317489 20 C 7.373943 4.107466 2.352166 4.144186 4.592822 21 C 5.820444 3.388522 5.775665 4.225214 1.341411 22 C 1.715252 6.012491 10.130049 5.046903 5.833378 23 C 7.480773 3.588197 1.340426 4.991879 4.852247 24 C 3.981018 7.642673 11.096971 5.128699 6.702051 25 C 7.009175 4.999585 6.173487 4.079822 2.086778 26 C 4.698377 8.733072 12.401899 6.498207 7.844345 27 C 4.972932 8.058731 11.025203 4.852419 6.794167 28 C 6.073654 10.008226 13.503631 7.428485 8.889332 29 C 6.290339 9.423658 12.245670 6.034939 7.974689 30 C 6.755902 10.316962 13.431640 7.228304 8.946123 31 C 8.189585 11.715895 14.696721 8.467441 10.208080 32 H 2.789338 2.387924 6.069234 3.304451 4.041703 33 H 3.266261 3.868751 7.410755 2.536768 2.078903 34 H 3.217811 2.282792 6.429083 3.350262 2.061183 35 H 4.400577 4.968491 6.901312 2.509485 5.192075 36 H 4.818518 3.951876 5.428563 3.121840 5.134175 37 H 3.891698 4.675441 7.063160 3.837187 5.915727 38 H 5.159566 4.537281 6.319716 0.973349 2.547318 39 H 6.419038 4.489470 4.494648 2.348308 3.909147 40 H 6.954443 2.580191 2.608399 5.832409 4.986760 41 H 8.326220 5.190388 2.590312 4.773605 5.423322 42 H 5.678119 2.970674 5.834119 4.872702 2.128573 43 H 2.451377 6.819462 11.090353 6.078998 6.631203 44 H 7.964972 5.998667 6.591567 4.683004 3.127547 45 H 4.424010 8.706409 12.639574 6.988028 8.073691 46 H 4.904942 7.434822 10.098810 3.924195 6.122311 47 H 6.774500 10.870055 14.500121 8.468446 9.802227 48 H 7.116498 9.901267 12.364642 6.202857 8.290272 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050566 2.253753 0.000000 9 N 7.614917 10.961690 13.053409 0.000000 10 C 3.213019 2.969887 4.411993 10.375397 0.000000 11 C 2.488334 4.469040 5.834464 10.047119 1.555562 12 C 3.591862 2.427778 3.601612 10.461419 1.547727 13 C 4.647756 3.294020 4.151100 11.798186 1.531823 14 C 2.992561 5.403207 6.895991 10.063228 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534488 16 C 5.514890 4.082814 4.243708 12.912065 2.561591 17 C 5.450032 3.618730 4.525189 12.160172 2.551340 18 C 1.380664 6.099189 7.854015 6.862617 4.405224 19 C 6.840255 4.972884 4.702982 14.201800 3.854640 20 C 6.787296 4.587610 4.959630 13.510381 3.842477 21 C 6.102290 2.198889 1.322885 12.519935 3.526198 22 C 2.315814 6.493642 7.949199 7.761748 4.760263 23 C 7.360934 5.157843 5.022084 14.446038 4.320756 24 C 2.460670 6.876068 8.792991 5.387731 5.527265 25 C 6.533010 1.321992 1.355537 12.114318 4.072717 26 C 3.739896 8.073889 9.903657 4.831544 6.815677 27 C 2.842157 6.700647 8.798442 4.832249 5.589760 28 C 4.878120 8.966635 10.885048 3.509109 7.921700 29 C 4.226455 7.748231 9.886608 3.508771 6.890852 30 C 5.071105 8.820040 10.876334 2.595985 7.953031 31 C 6.475042 9.979738 12.061795 1.158054 9.283238 32 H 3.328725 4.933637 5.913555 10.941378 2.140798 33 H 3.036082 2.721168 4.204814 9.491011 2.159728 34 H 3.997848 3.302551 3.914440 11.069106 2.200614 35 H 2.752177 5.337383 7.093727 9.272750 2.810002 36 H 4.032607 5.492245 6.787124 11.025745 2.769228 37 H 3.215117 6.409204 7.848738 10.085236 3.494362 38 H 3.798615 2.054949 4.152489 9.742911 1.936757 39 H 5.212535 3.575632 4.906709 11.446106 2.725144 40 H 7.583319 5.776811 5.185240 15.052509 4.715148 41 H 7.523228 5.201945 5.603968 13.908997 4.717967 42 H 6.402007 3.226326 2.155209 13.075778 3.916662 43 H 3.358726 7.324269 8.676890 7.724887 5.770723 44 H 7.266058 2.101914 2.151016 12.363422 4.910847 45 H 4.092536 8.464515 10.136404 5.635980 7.100428 46 H 2.469915 5.935666 8.095322 5.651433 4.806824 47 H 5.842855 9.923412 11.779688 3.488965 8.902702 48 H 4.861736 7.896961 10.098200 3.487766 7.225443 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507547 2.889625 3.861743 2.489914 0.000000 16 C 3.167170 3.064996 1.393648 3.840431 4.494161 17 C 3.548721 3.660775 1.395492 3.583430 4.888812 18 C 3.670999 4.425494 5.880542 4.269910 2.216367 19 C 4.441281 4.372692 2.449614 4.853839 5.829520 20 C 4.723229 4.816232 2.436807 4.643018 6.145022 21 C 4.797936 2.527923 3.431202 6.002926 5.394144 22 C 3.914102 4.506445 6.162369 4.777038 2.434717 23 C 5.056885 5.074131 2.788933 5.161711 6.512799 24 C 4.940130 5.573231 7.019835 5.312442 3.585361 25 C 5.598250 3.473895 4.010418 6.515999 6.180261 26 C 6.159333 6.718507 8.317235 6.569437 4.720266 27 C 5.225428 5.825537 7.025073 5.364841 4.127868 28 C 7.354491 7.858182 9.422645 7.643715 5.971469 29 C 6.588820 7.107297 8.299330 6.631903 5.513511 30 C 7.537652 8.026584 9.413860 7.669590 6.301486 31 C 8.921571 9.364585 10.722451 8.981599 7.721616 32 H 1.094993 2.806387 2.643632 2.158864 2.117159 33 H 2.859303 1.092724 3.455233 4.189936 2.642577 34 H 2.721693 1.089874 2.897555 4.203639 3.033774 35 H 2.160619 4.172501 3.509756 1.090490 2.738067 36 H 2.170086 4.239836 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722377 38 H 3.227567 2.450113 2.685728 3.766531 3.750315 39 H 3.735347 3.917146 2.133604 3.577871 4.908519 40 H 5.159344 5.044444 3.426075 5.645407 6.479983 41 H 5.604231 5.735566 3.423561 5.339522 6.999167 42 H 4.942081 2.860788 3.752244 6.229858 5.529018 43 H 4.948849 5.364151 7.159069 5.825738 3.494276 44 H 6.457703 4.456992 4.797625 7.243180 7.037812 45 H 6.334175 6.888425 8.583706 6.863516 4.839129 46 H 4.581183 5.216660 6.173996 4.623291 3.728213 47 H 8.291635 8.766106 10.410421 8.612478 6.866416 48 H 7.060592 7.544539 8.550644 6.972512 6.151356 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383901 2.789585 7.991878 0.000000 20 C 2.756200 1.392123 8.106967 2.428094 0.000000 21 C 3.402376 4.185133 6.870456 4.129415 4.804916 22 C 6.652442 7.247171 1.368381 8.008080 8.521570 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745842 1.475049 9.258361 9.117002 25 C 4.534511 4.153228 7.384870 5.130999 4.785590 26 C 9.126015 9.106634 2.508040 10.487479 10.473715 27 C 8.099638 7.516360 2.484434 9.395706 8.888640 28 C 10.322049 10.101079 3.778905 11.674908 11.479504 29 C 9.423150 8.687912 3.763853 10.700854 10.047476 30 C 10.454448 9.913565 4.266657 11.771166 11.286224 31 C 11.808453 11.139274 5.704571 13.109711 12.500548 32 H 2.766011 3.846958 4.314984 3.986053 4.811900 33 H 4.123140 4.470987 3.660358 5.449164 5.722579 34 H 2.941982 4.210031 4.681542 4.229803 5.209819 35 H 4.551008 3.774226 4.071743 5.567081 4.933144 36 H 3.380588 2.959059 5.335419 4.155649 3.803338 37 H 4.574047 4.589827 4.289934 5.531753 5.540668 38 H 3.962580 2.851106 4.918159 5.012431 4.165153 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656691 1.082682 3.413417 41 H 3.839241 2.167385 8.869597 3.400585 1.083204 42 H 3.335868 4.693633 7.095663 3.997822 5.204877 43 H 7.568028 8.282262 2.213723 8.915169 9.545095 44 H 5.408749 4.672497 8.125404 5.877658 5.188113 45 H 9.249398 9.498261 2.735435 10.614247 10.840250 46 H 7.331049 6.551344 2.673531 8.582170 7.912603 47 H 11.258022 11.134451 4.655151 12.619833 12.511574 48 H 9.762366 8.771824 4.633910 10.984365 10.096443 21 22 23 24 25 21 C 0.000000 22 C 6.838226 0.000000 23 C 4.756521 8.826320 0.000000 24 C 7.935173 2.536643 9.768462 0.000000 25 C 2.091578 7.702561 5.217722 8.163418 0.000000 26 C 9.018892 3.022457 11.072255 1.401382 9.328732 27 C 8.101185 3.766802 9.714276 1.400870 7.981390 28 C 10.095344 4.404266 12.175054 2.421977 10.203046 29 C 9.282072 4.948114 10.949114 2.422060 8.982935 30 C 10.213326 5.202954 12.118635 2.791747 10.045085 31 C 11.475730 6.616689 13.395651 4.229677 11.164121 32 H 4.769714 4.230427 4.838897 5.697233 5.924835 33 H 3.245644 3.817512 6.102003 4.693259 3.888716 34 H 2.642697 4.445455 5.187963 5.972837 4.134718 35 H 6.321411 4.870227 5.693618 4.863808 6.510959 36 H 5.984422 5.798428 4.302193 6.375506 6.461843 37 H 6.875103 4.677668 5.930526 5.330746 7.535819 38 H 3.770813 5.622413 5.056706 5.623469 3.250882 39 H 4.680273 7.217224 3.372224 7.354263 4.237627 40 H 4.581678 8.524819 2.163075 9.987066 5.829771 41 H 5.641609 9.388892 2.141564 9.781133 5.299679 42 H 1.081185 6.862510 4.882301 8.274442 3.152496 43 H 7.558034 1.079927 9.796973 2.941677 8.488645 44 H 3.135930 8.551834 5.751168 8.775394 1.080509 45 H 9.163274 2.726797 11.317335 2.162019 9.695012 46 H 7.455976 4.031238 8.803523 2.146726 7.219819 47 H 10.969688 5.068009 13.169670 3.406306 11.139708 48 H 9.611379 5.890372 11.100881 3.406729 9.087292 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805474 6.152677 8.075685 7.531699 8.391817 33 H 5.793223 4.972762 6.892807 6.217110 7.073946 34 H 7.003583 6.440649 8.236050 7.761953 8.569093 35 H 6.184250 4.662813 7.124731 5.846198 6.978717 36 H 7.651251 6.349695 8.708972 7.585283 8.679101 37 H 6.461445 5.534568 7.555091 6.775333 7.690691 38 H 6.962302 5.267894 7.825215 6.357915 7.561303 39 H 8.745056 6.945660 9.631572 8.025284 9.311015 40 H 11.157974 10.231116 12.393768 11.563100 12.578297 41 H 11.162396 9.422337 12.094471 10.502123 11.793595 42 H 9.288407 8.601777 10.444459 9.837341 10.692728 43 H 2.915968 4.304298 4.246648 5.302450 5.276826 44 H 9.947427 8.449379 10.720933 9.341989 10.443052 45 H 1.084498 3.404068 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150572 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399607 3.328942 0.000000 34 H 9.947805 2.561955 1.782522 0.000000 35 H 8.227297 3.061646 4.270104 4.699877 0.000000 36 H 9.963692 2.502277 4.748156 4.521658 1.777465 37 H 9.003289 2.488040 4.909276 4.831442 1.774748 38 H 8.741820 4.038728 2.568327 3.507205 3.450935 39 H 10.468007 4.301446 4.513824 4.670689 3.444681 40 H 13.943337 4.520774 6.127508 4.696193 6.453149 41 H 12.943793 5.786138 6.577154 6.217228 5.484386 42 H 12.001820 4.678420 3.636333 2.534592 6.707260 43 H 6.618875 5.166484 4.632377 5.207295 5.932825 44 H 11.473991 6.864980 4.778356 5.186517 7.124886 45 H 4.587329 6.825728 5.997420 7.007428 6.639690 46 H 4.600625 5.592863 4.469433 5.940910 3.822400 47 H 2.674412 8.950997 7.787357 9.076015 8.139462 48 H 2.673186 8.068158 6.702913 8.301902 6.074540 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964119 4.801384 0.000000 39 H 3.096276 4.633119 2.389494 0.000000 40 H 4.974720 6.200471 5.988228 4.955803 0.000000 41 H 4.460771 6.230382 4.724360 2.501724 4.297704 42 H 6.205060 6.991445 4.582145 5.346107 4.212863 43 H 6.842649 5.654773 6.600758 8.272183 9.365786 44 H 7.148671 8.296924 3.767900 4.598428 6.605093 45 H 7.950960 6.661221 7.482219 9.248845 11.196929 46 H 5.533670 4.945262 4.346791 5.923836 9.469204 47 H 9.689230 8.460620 8.859408 10.691150 13.301574 48 H 7.840798 7.199038 6.450551 8.003934 11.903158 41 42 43 44 45 41 H 0.000000 42 H 6.127738 0.000000 43 H 10.431289 7.513806 0.000000 44 H 5.502453 4.168940 9.341231 0.000000 45 H 11.600563 9.311052 2.266844 10.393012 0.000000 46 H 8.400494 8.023891 4.774214 7.656183 4.295454 47 H 13.147589 11.272018 4.702536 11.668099 2.461193 48 H 10.446493 10.257125 6.322340 9.331867 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894075 0.0617343 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6296444243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 0.000000 -0.000003 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1537 403. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000913 -0.000003234 -0.000001663 2 9 0.000000540 -0.000002404 -0.000000096 3 9 -0.000000322 0.000001286 0.000000625 4 8 -0.000000353 0.000001456 0.000000742 5 7 0.000000244 -0.000001081 0.000003259 6 7 -0.000000048 -0.000000311 -0.000001606 7 7 -0.000000412 0.000000520 0.000004103 8 7 -0.000000207 -0.000001306 0.000005541 9 7 -0.000000448 0.000002749 -0.000001163 10 6 -0.000000238 0.000000047 0.000000192 11 6 0.000000277 -0.000000598 -0.000001541 12 6 0.000000137 -0.000001573 0.000001392 13 6 0.000000075 0.000000348 0.000000735 14 6 -0.000000055 0.000001217 -0.000002603 15 6 0.000000341 -0.000000965 -0.000002075 16 6 0.000000310 -0.000000809 -0.000000018 17 6 -0.000000511 0.000001935 0.000000607 18 6 0.000000737 -0.000001150 -0.000001511 19 6 -0.000000068 -0.000000621 0.000000152 20 6 -0.000000406 0.000002303 0.000000753 21 6 -0.000000113 -0.000001926 0.000003768 22 6 0.000000501 -0.000002661 -0.000002157 23 6 -0.000000234 0.000000927 0.000000800 24 6 0.000000048 -0.000000285 -0.000001630 25 6 -0.000000007 -0.000000149 0.000004899 26 6 0.000000161 -0.000001206 -0.000002035 27 6 -0.000000165 0.000001287 -0.000000832 28 6 0.000000391 -0.000000259 -0.000002117 29 6 -0.000000426 0.000002175 -0.000001100 30 6 -0.000000251 0.000001177 -0.000001129 31 6 -0.000000340 0.000002114 -0.000001297 32 1 0.000000397 -0.000001454 -0.000001948 33 1 0.000000187 -0.000001421 0.000001528 34 1 0.000000496 -0.000002566 0.000001100 35 1 -0.000000279 0.000001974 -0.000002435 36 1 -0.000000166 0.000001459 -0.000002683 37 1 0.000000141 0.000000631 -0.000004019 38 1 -0.000000383 0.000001525 0.000001873 39 1 -0.000000704 0.000002876 0.000000779 40 1 0.000000357 -0.000001586 0.000000090 41 1 -0.000000782 0.000003472 0.000001040 42 1 0.000000507 -0.000003173 0.000003503 43 1 0.000000876 -0.000003725 -0.000002065 44 1 -0.000000638 0.000001056 0.000006259 45 1 0.000000655 -0.000002392 -0.000002472 46 1 -0.000000404 0.000001952 -0.000000793 47 1 0.000000314 -0.000000988 -0.000002247 48 1 -0.000000644 0.000003357 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000068 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 18 23 DE= -1.45D-10 DEPred=-1.50D-10 R= 9.66D-01 Trust test= 9.66D-01 RLast= 2.46D-04 DXMaxT set to 8.19D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00108 0.00273 0.00368 0.00450 0.00548 Eigenvalues --- 0.00753 0.00936 0.01261 0.01410 0.01477 Eigenvalues --- 0.01545 0.01800 0.01904 0.02083 0.02097 Eigenvalues --- 0.02113 0.02148 0.02153 0.02178 0.02186 Eigenvalues --- 0.02190 0.02198 0.02206 0.02212 0.02232 Eigenvalues --- 0.02238 0.02261 0.02273 0.02283 0.02301 Eigenvalues --- 0.02459 0.02501 0.02528 0.02801 0.04039 Eigenvalues --- 0.04868 0.05138 0.05262 0.05639 0.05672 Eigenvalues --- 0.05712 0.05810 0.06726 0.06992 0.07101 Eigenvalues --- 0.07755 0.08460 0.08660 0.09231 0.12448 Eigenvalues --- 0.14164 0.14962 0.15924 0.15954 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16026 0.16044 0.16168 0.16392 0.17157 Eigenvalues --- 0.17426 0.19337 0.20324 0.20745 0.22032 Eigenvalues --- 0.22475 0.22717 0.23418 0.23982 0.24048 Eigenvalues --- 0.24307 0.24349 0.24898 0.24992 0.25045 Eigenvalues --- 0.25274 0.25420 0.25980 0.26643 0.27678 Eigenvalues --- 0.28215 0.28727 0.29470 0.30782 0.31354 Eigenvalues --- 0.32394 0.33688 0.33935 0.34315 0.34533 Eigenvalues --- 0.34569 0.34581 0.34722 0.34897 0.35110 Eigenvalues --- 0.35469 0.35488 0.35528 0.35611 0.35649 Eigenvalues --- 0.35674 0.35709 0.35916 0.36126 0.36439 Eigenvalues --- 0.37022 0.39915 0.40417 0.41921 0.42687 Eigenvalues --- 0.42934 0.43297 0.44225 0.45632 0.45975 Eigenvalues --- 0.46706 0.46949 0.47259 0.47523 0.47608 Eigenvalues --- 0.48032 0.48936 0.49700 0.50617 0.52578 Eigenvalues --- 0.53137 0.53454 0.54800 0.56790 0.61016 Eigenvalues --- 0.65415 0.67737 1.30534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.11587089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08113835D-03 Quartic linear search produced a step of -0.03277. Iteration 1 RMS(Cart)= 0.00004253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29666 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58587 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87575 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 -0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 -0.00000 0.00000 -0.00000 2.18060 A39 2.07456 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0.00000 1.92124 A58 2.10960 -0.00000 -0.00000 0.00000 0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 -0.00000 -0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 -0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 -0.00000 0.00000 0.00000 2.00085 A67 2.12476 0.00000 -0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 -0.00000 -0.00000 0.00000 0.00000 2.07693 A72 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 -0.00000 0.00000 0.00000 2.07700 A74 2.10043 -0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 -0.00000 -0.00000 -0.00000 2.08681 A76 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.247434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550217 2.613107 2 9 0 -3.555641 -0.925056 1.740158 3 9 0 -6.938565 -0.986902 -1.491875 4 8 0 -0.783425 0.307283 -1.221400 5 7 0 -2.204362 2.004699 0.784782 6 7 0 1.569345 -1.036719 0.238607 7 7 0 -1.995110 2.742738 -0.324942 8 7 0 -3.830427 3.466178 0.764851 9 7 0 8.697229 0.779558 -1.731508 10 6 0 -1.506737 -0.179289 -0.116402 11 6 0 -0.867492 -1.537579 0.291261 12 6 0 -1.388225 0.834173 1.047346 13 6 0 -2.976245 -0.397452 -0.489807 14 6 0 -0.783592 -2.491030 -0.903358 15 6 0 0.498883 -1.349169 0.899717 16 6 0 -3.934664 -0.764744 0.452947 17 6 0 -3.420152 -0.237136 -1.803064 18 6 0 2.669325 -0.932462 1.066501 19 6 0 -5.270033 -0.968942 0.152488 20 6 0 -4.751854 -0.432992 -2.158332 21 6 0 -3.307305 2.438471 1.413068 22 6 0 2.416521 -1.173441 2.389559 23 6 0 -5.651662 -0.795630 -1.169326 24 6 0 3.974134 -0.574150 0.479260 25 6 0 -2.994025 3.608054 -0.292402 26 6 0 5.158278 -0.666246 1.223029 27 6 0 4.034631 -0.132317 -0.848731 28 6 0 6.375587 -0.316934 0.660464 29 6 0 5.247480 0.218006 -1.422700 30 6 0 6.421310 0.127356 -0.666631 31 6 0 7.682000 0.488607 -1.256379 32 1 0 -1.519270 -1.969132 1.058043 33 1 0 -0.343977 1.144546 1.132547 34 1 0 -1.719499 0.407365 1.993877 35 1 0 -0.125526 -2.073269 -1.665981 36 1 0 -1.773742 -2.651103 -1.336021 37 1 0 -0.383475 -3.455174 -0.582685 38 1 0 -1.026873 1.242024 -1.341404 39 1 0 -2.694947 0.040100 -2.559031 40 1 0 -5.980308 -1.249795 0.919841 41 1 0 -5.093312 -0.309558 -3.178872 42 1 0 -3.675433 1.985371 2.323093 43 1 0 3.095859 -1.143143 3.228501 44 1 0 -3.115518 4.364841 -1.053989 45 1 0 5.135490 -1.024484 2.246397 46 1 0 3.117844 -0.065183 -1.422358 47 1 0 7.289727 -0.391407 1.238451 48 1 0 5.291189 0.562101 -2.449921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531031 4.239654 6.295540 0.000000 5 N 4.975615 3.364843 6.045290 2.987482 0.000000 6 N 2.561240 5.341591 8.682257 3.077903 4.877437 7 N 5.885754 4.489166 6.301563 2.864133 1.349064 8 N 7.045240 4.506625 5.880754 4.817471 2.186414 9 N 9.345177 12.848774 15.737086 9.506107 11.255104 10 C 3.802555 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569859 2.876207 6.369477 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826784 14 C 3.953183 4.138201 6.363368 2.816329 5.007992 15 C 1.744520 4.162376 7.820907 2.981155 4.309197 16 C 5.225501 1.351396 3.585403 3.725988 3.282358 17 C 6.219730 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261315 9.942827 4.323533 5.697289 19 C 6.536945 2.337041 2.342702 4.862712 4.317485 20 C 7.373947 4.107466 2.352166 4.144186 4.592817 21 C 5.820459 3.388506 5.775633 4.225205 1.341412 22 C 1.715252 6.012498 10.130053 5.046903 5.833391 23 C 7.480778 3.588196 1.340426 4.991880 4.852243 24 C 3.981017 7.642677 11.096970 5.128698 6.702061 25 C 7.009183 4.999581 6.173472 4.079814 2.086778 26 C 4.698377 8.733086 12.401901 6.498218 7.844392 27 C 4.972929 8.058723 11.025198 4.852401 6.794133 28 C 6.073655 10.008239 13.503632 7.428494 8.889374 29 C 6.290337 9.423651 12.245664 6.034924 7.974660 30 C 6.755900 10.316964 13.431637 7.228302 8.946130 31 C 8.189583 11.715897 14.696718 8.467439 10.208087 32 H 2.789338 2.387924 6.069236 3.304451 4.041703 33 H 3.266270 3.868751 7.410753 2.536768 2.078903 34 H 3.217821 2.282792 6.429083 3.350262 2.061184 35 H 4.400577 4.968487 6.901305 2.509485 5.192074 36 H 4.818516 3.951870 5.428559 3.121844 5.134173 37 H 3.891694 4.675440 7.063158 3.837187 5.915726 38 H 5.159565 4.537282 6.319720 0.973349 2.547316 39 H 6.419040 4.489471 4.494647 2.348310 3.909144 40 H 6.954449 2.580191 2.608399 5.832409 4.986757 41 H 8.326223 5.190388 2.590312 4.773606 5.423317 42 H 5.678138 2.970648 5.834074 4.872691 2.128573 43 H 2.451377 6.819470 11.090358 6.078997 6.631215 44 H 7.964979 5.998665 6.591555 4.682996 3.127547 45 H 4.424012 8.706430 12.639577 6.988045 8.073766 46 H 4.904937 7.434803 10.098801 3.924158 6.122235 47 H 6.774502 10.870073 14.500124 8.468460 9.802289 48 H 7.116494 9.901252 12.364633 6.202833 8.290216 6 7 8 9 10 6 N 0.000000 7 N 5.225631 0.000000 8 N 7.050570 2.253753 0.000000 9 N 7.614917 10.961689 13.053425 0.000000 10 C 3.213019 2.969889 4.411981 10.375398 0.000000 11 C 2.488334 4.469042 5.834454 10.047119 1.555562 12 C 3.591867 2.427778 3.601611 10.461424 1.547727 13 C 4.647756 3.294024 4.151076 11.798185 1.531823 14 C 2.992560 5.403209 6.895974 10.063228 2.546838 15 C 1.296372 4.946059 6.476780 8.869482 2.534488 16 C 5.514891 4.082819 4.243683 12.912066 2.561590 17 C 5.450030 3.618734 4.525158 12.160169 2.551340 18 C 1.380664 6.099193 7.854031 6.862616 4.405226 19 C 6.840255 4.972889 4.702951 14.201800 3.854640 20 C 6.787294 4.587615 4.959592 13.510378 3.842477 21 C 6.102296 2.198889 1.322884 12.519952 3.526187 22 C 2.315815 6.493648 7.949220 7.761746 4.760266 23 C 7.360933 5.157849 5.022046 14.446036 4.320756 24 C 2.460670 6.876072 8.793008 5.387731 5.527267 25 C 6.533011 1.321992 1.355537 12.114324 4.072711 26 C 3.739890 8.073930 9.903720 4.831544 6.815690 27 C 2.842162 6.700603 8.798406 4.832249 5.589747 28 C 4.878117 8.966671 10.885107 3.509109 7.921711 29 C 4.226459 7.748190 9.886576 3.508771 6.890842 30 C 5.071104 8.820040 10.876350 2.595985 7.953032 31 C 6.475041 9.979737 12.061811 1.158054 9.283239 32 H 3.328725 4.933639 5.913544 10.941378 2.140798 33 H 3.036090 2.721164 4.204820 9.491018 2.159728 34 H 3.997854 3.302551 3.914442 11.069112 2.200615 35 H 2.752177 5.337383 7.093710 9.272752 2.810000 36 H 4.032607 5.492249 6.787101 11.025746 2.769228 37 H 3.215113 6.409206 7.848723 10.085234 3.494362 38 H 3.798611 2.054950 4.152479 9.742906 1.936758 39 H 5.212533 3.575636 4.906681 11.446103 2.725144 40 H 7.583320 5.776816 5.185211 15.052509 4.715148 41 H 7.523225 5.201949 5.603928 13.908992 4.717967 42 H 6.402015 3.226326 2.155210 13.075800 3.916648 43 H 3.358726 7.324274 8.676915 7.724883 5.770726 44 H 7.266057 2.101914 2.151016 12.363425 4.910841 45 H 4.092526 8.464585 10.136503 5.635981 7.100447 46 H 2.469927 5.935575 8.095238 5.651433 4.806797 47 H 5.842850 9.923470 11.779774 3.488964 8.902719 48 H 4.861742 7.896890 10.098133 3.487767 7.225425 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064995 1.393648 3.840427 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888812 18 C 3.670999 4.425503 5.880543 4.269908 2.216366 19 C 4.441281 4.372691 2.449614 4.853835 5.829521 20 C 4.723229 4.816231 2.436807 4.643015 6.145021 21 C 4.797928 2.527923 3.431180 6.002911 5.394147 22 C 3.914102 4.506455 6.162372 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512799 24 C 4.940129 5.573239 7.019835 5.312440 3.585361 25 C 5.598245 3.473894 4.010407 6.515989 6.180261 26 C 6.159327 6.718543 8.317243 6.569412 4.720262 27 C 5.225433 5.825511 7.025063 5.364866 4.127871 28 C 7.354487 7.858213 9.422652 7.643695 5.971466 29 C 6.588825 7.107276 8.299321 6.631924 5.513514 30 C 7.537652 8.026590 9.413859 7.669590 6.301485 31 C 8.921571 9.364590 10.722450 8.981599 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897555 4.203640 3.033779 35 H 2.160619 4.172502 3.509751 1.090490 2.738068 36 H 2.170086 4.239836 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722376 38 H 3.227567 2.450111 2.685731 3.766533 3.750312 39 H 3.735348 3.917146 2.133604 3.577870 4.908519 40 H 5.159343 5.044443 3.426075 5.645403 6.479984 41 H 5.604231 5.735565 3.423560 5.339519 6.999166 42 H 4.942069 2.860788 3.752214 6.229839 5.529021 43 H 4.948849 5.364161 7.159072 5.825736 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037810 45 H 6.334163 6.888482 8.583719 6.863472 4.839121 46 H 4.581194 5.216603 6.173976 4.623343 3.728219 47 H 8.291628 8.766152 10.410432 8.612447 6.866412 48 H 7.060601 7.544500 8.550629 6.972549 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767541 0.000000 19 C 1.383901 2.789585 7.991880 0.000000 20 C 2.756200 1.392123 8.106967 2.428094 0.000000 21 C 3.402352 4.185107 6.870473 4.129386 4.804885 22 C 6.652447 7.247172 1.368381 8.008084 8.521572 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745841 1.475048 9.258362 9.117000 25 C 4.534502 4.153213 7.384879 5.130988 4.785573 26 C 9.126024 9.106637 2.508039 10.487486 10.473716 27 C 8.099629 7.516351 2.484433 9.395699 8.888632 28 C 10.322058 10.101081 3.778905 11.674914 11.479505 29 C 9.423142 8.687904 3.763852 10.700847 10.047469 30 C 10.454449 9.913562 4.266656 11.771165 11.286220 31 C 11.808453 11.139271 5.704570 13.109711 12.500544 32 H 2.766012 3.846959 4.314984 3.986055 4.811902 33 H 4.123140 4.470986 3.660370 5.449163 5.722578 34 H 2.941982 4.210031 4.681553 4.229802 5.209819 35 H 4.551003 3.774220 4.071743 5.567075 4.933137 36 H 3.380583 2.959059 5.335417 4.155643 3.803336 37 H 4.574046 4.589826 4.289928 5.531752 5.540667 38 H 3.962583 2.851111 4.918157 5.012434 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839241 2.167384 8.869595 3.400585 1.083204 42 H 3.335832 4.693600 7.095683 3.997780 5.204837 43 H 7.568034 8.282264 2.213722 8.915175 9.545098 44 H 5.408742 4.672484 8.125410 5.877650 5.188098 45 H 9.249412 9.498267 2.735433 10.614257 10.840253 46 H 7.331032 6.551328 2.673530 8.582156 7.912591 47 H 11.258035 11.134457 4.655151 12.619843 12.511577 48 H 9.762353 8.771811 4.633909 10.984354 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838247 0.000000 23 C 4.756489 8.826323 0.000000 24 C 7.935190 2.536642 9.768462 0.000000 25 C 2.091578 7.702573 5.217707 8.163427 0.000000 26 C 9.018951 3.022461 11.072259 1.401382 9.328785 27 C 8.101155 3.766796 9.714270 1.400870 7.981346 28 C 10.095399 4.404269 12.175057 2.421977 10.203094 29 C 9.282047 4.948108 10.949107 2.422059 8.982895 30 C 10.213342 5.202952 12.118633 2.791746 10.045091 31 C 11.475746 6.616687 13.395649 4.229677 11.164127 32 H 4.769704 4.230427 4.838899 5.697232 5.924831 33 H 3.245651 3.817525 6.102002 4.693270 3.888716 34 H 2.642699 4.445466 5.187963 5.972846 4.134719 35 H 6.321398 4.870226 5.693611 4.863808 6.510948 36 H 5.984402 5.798425 4.302189 6.375505 6.461832 37 H 6.875091 4.677662 5.930524 5.330740 7.535811 38 H 3.770805 5.622412 5.056711 5.623467 3.250875 39 H 4.680250 7.217224 3.372223 7.354261 4.237612 40 H 4.581651 8.524825 2.163075 9.987068 5.829762 41 H 5.641578 9.388893 2.141564 9.781130 5.299660 42 H 1.081186 6.862537 4.882258 8.274464 3.152496 43 H 7.558060 1.079927 9.796978 2.941674 8.488659 44 H 3.135930 8.551844 5.751156 8.775400 1.080509 45 H 9.163366 2.726807 11.317340 2.162018 9.695099 46 H 7.455902 4.031229 8.803512 2.146726 7.219725 47 H 10.969767 5.068014 13.169675 3.406306 11.139783 48 H 9.611324 5.890365 11.100872 3.406729 9.087216 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152682 8.075680 7.531704 8.391816 33 H 5.793269 4.972730 6.892846 6.217085 7.073954 34 H 7.003618 6.440628 8.236080 7.761935 8.569100 35 H 6.184228 4.662843 7.124713 5.846222 6.978719 36 H 7.651228 6.349719 8.708953 7.585305 8.679101 37 H 6.461405 5.534603 7.555057 6.775362 7.690687 38 H 6.962321 5.267861 7.825231 6.357887 7.561299 39 H 8.745058 6.945651 9.631573 8.025275 9.311011 40 H 11.157982 10.231110 12.393775 11.563095 12.578298 41 H 11.162395 9.422330 12.094470 10.502115 11.793590 42 H 9.288469 8.601753 10.444518 9.837322 10.692749 43 H 2.915977 4.304287 4.246652 5.302440 5.276822 44 H 9.947480 8.449330 10.720981 9.341944 10.443056 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399615 3.328943 0.000000 34 H 9.947811 2.561956 1.782522 0.000000 35 H 8.227299 3.061646 4.270107 4.699878 0.000000 36 H 9.963693 2.502276 4.748158 4.521658 1.777465 37 H 9.003287 2.488040 4.909278 4.831443 1.774748 38 H 8.741816 4.038728 2.568322 3.507204 3.450935 39 H 10.468003 4.301448 4.513824 4.670690 3.444676 40 H 13.943337 4.520775 6.127507 4.696193 6.453144 41 H 12.943788 5.786139 6.577152 6.217227 5.484379 42 H 12.001842 4.678406 3.636342 2.534593 6.707243 43 H 6.618871 5.166485 4.632388 5.207307 5.932825 44 H 11.473994 6.864976 4.778355 5.186518 7.124875 45 H 4.587330 6.825715 5.997492 7.007484 6.639650 46 H 4.600625 5.592874 4.469361 5.940863 3.822462 47 H 2.674411 8.950989 7.787413 9.076060 8.139433 48 H 2.673186 8.068167 6.702866 8.301869 6.074582 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096279 4.633119 2.389499 0.000000 40 H 4.974714 6.200470 5.988231 4.955803 0.000000 41 H 4.460770 6.230381 4.724364 2.501723 4.297704 42 H 6.205033 6.991428 4.582136 5.346079 4.212822 43 H 6.842647 5.654768 6.600755 8.272184 9.365794 44 H 7.148662 8.296916 3.767894 4.598414 6.605086 45 H 7.950918 6.661152 7.482252 9.248850 11.196941 46 H 5.533719 4.945334 4.346726 5.923820 9.469191 47 H 9.689201 8.460570 8.859435 10.691154 13.301586 48 H 7.840836 7.199089 6.450505 8.003921 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127699 0.000000 43 H 10.431290 7.513838 0.000000 44 H 5.502436 4.168940 9.341242 0.000000 45 H 11.600563 9.311148 2.266871 10.393099 0.000000 46 H 8.400485 8.023827 4.774199 7.656083 4.295453 47 H 13.147589 11.272101 4.702546 11.668174 2.461195 48 H 10.446483 10.257079 6.322326 9.331783 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302015555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000799 -0.000003097 -0.000001831 2 9 0.000000508 -0.000002405 -0.000000064 3 9 -0.000000344 0.000001283 0.000000628 4 8 -0.000000359 0.000001433 0.000000676 5 7 0.000000167 -0.000000992 0.000003210 6 7 -0.000000026 -0.000000235 -0.000001499 7 7 -0.000000403 0.000000232 0.000004007 8 7 -0.000000139 -0.000001205 0.000005453 9 7 -0.000000529 0.000002748 -0.000001136 10 6 -0.000000076 -0.000000055 0.000000266 11 6 0.000000139 -0.000000331 -0.000001575 12 6 0.000000194 -0.000001492 0.000001463 13 6 -0.000000136 0.000000311 0.000000492 14 6 -0.000000051 0.000001019 -0.000002742 15 6 0.000000431 -0.000001173 -0.000001929 16 6 0.000000330 -0.000000861 0.000000035 17 6 -0.000000484 0.000001928 0.000000665 18 6 0.000000512 -0.000001084 -0.000001530 19 6 -0.000000013 -0.000000608 0.000000174 20 6 -0.000000409 0.000002288 0.000000728 21 6 0.000000126 -0.000002047 0.000003811 22 6 0.000000666 -0.000002819 -0.000002070 23 6 -0.000000231 0.000000954 0.000000728 24 6 0.000000115 -0.000000308 -0.000001588 25 6 -0.000000176 0.000000029 0.000005136 26 6 0.000000312 -0.000001159 -0.000002049 27 6 -0.000000184 0.000001361 -0.000001092 28 6 0.000000188 -0.000000316 -0.000001930 29 6 -0.000000408 0.000002083 -0.000000991 30 6 -0.000000156 0.000001279 -0.000001339 31 6 -0.000000341 0.000002086 -0.000001284 32 1 0.000000412 -0.000001437 -0.000001903 33 1 0.000000174 -0.000001426 0.000001573 34 1 0.000000488 -0.000002585 0.000001056 35 1 -0.000000278 0.000001990 -0.000002392 36 1 -0.000000139 0.000001457 -0.000002669 37 1 0.000000131 0.000000653 -0.000004036 38 1 -0.000000436 0.000001527 0.000001865 39 1 -0.000000650 0.000002915 0.000000835 40 1 0.000000354 -0.000001599 0.000000126 41 1 -0.000000795 0.000003479 0.000001021 42 1 0.000000450 -0.000003128 0.000003490 43 1 0.000000907 -0.000003713 -0.000002074 44 1 -0.000000628 0.000001060 0.000006254 45 1 0.000000656 -0.000002369 -0.000002421 46 1 -0.000000345 0.000001941 -0.000000783 47 1 0.000000344 -0.000000984 -0.000002203 48 1 -0.000000669 0.000003370 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000039 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= -4.46D-11 DEPred=-2.25D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.51D-04 DXMaxT set to 8.19D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00107 0.00273 0.00370 0.00458 0.00538 Eigenvalues --- 0.00752 0.00936 0.01267 0.01416 0.01473 Eigenvalues --- 0.01541 0.01800 0.01891 0.02085 0.02097 Eigenvalues --- 0.02100 0.02148 0.02153 0.02180 0.02187 Eigenvalues --- 0.02187 0.02198 0.02206 0.02212 0.02222 Eigenvalues --- 0.02237 0.02260 0.02273 0.02282 0.02301 Eigenvalues --- 0.02475 0.02499 0.02520 0.02801 0.04042 Eigenvalues --- 0.04871 0.05132 0.05251 0.05642 0.05661 Eigenvalues --- 0.05714 0.05806 0.06729 0.06996 0.07036 Eigenvalues --- 0.07734 0.08454 0.08652 0.09237 0.12424 Eigenvalues --- 0.14610 0.15028 0.15933 0.15948 0.15996 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16025 0.16036 0.16152 0.16420 0.17153 Eigenvalues --- 0.17405 0.19309 0.20345 0.21096 0.22038 Eigenvalues --- 0.22517 0.22730 0.23407 0.23952 0.24084 Eigenvalues --- 0.24297 0.24316 0.24890 0.24987 0.25018 Eigenvalues --- 0.25285 0.25444 0.25974 0.26584 0.27699 Eigenvalues --- 0.28293 0.28627 0.29475 0.30824 0.31428 Eigenvalues --- 0.32593 0.33709 0.33943 0.34362 0.34539 Eigenvalues --- 0.34573 0.34602 0.34685 0.34903 0.35103 Eigenvalues --- 0.35470 0.35490 0.35519 0.35605 0.35651 Eigenvalues --- 0.35690 0.35721 0.35903 0.36124 0.36448 Eigenvalues --- 0.37051 0.39864 0.40560 0.41920 0.42675 Eigenvalues --- 0.43003 0.43408 0.44293 0.45736 0.45945 Eigenvalues --- 0.46722 0.46957 0.47228 0.47527 0.47615 Eigenvalues --- 0.48013 0.49051 0.49758 0.50538 0.52568 Eigenvalues --- 0.53097 0.53473 0.54814 0.56753 0.60870 Eigenvalues --- 0.65451 0.67492 1.30369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.01886010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06697724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 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-3.13350 D102 0.02103 -0.00000 0.00000 -0.00000 -0.00000 0.02102 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 -0.00000 -0.00000 -3.12064 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00349 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01064 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 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=-5.736546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550218 2.613103 2 9 0 -3.555642 -0.925064 1.740154 3 9 0 -6.938565 -0.986890 -1.491882 4 8 0 -0.783424 0.307288 -1.221396 5 7 0 -2.204359 2.004696 0.784795 6 7 0 1.569345 -1.036724 0.238603 7 7 0 -1.995106 2.742741 -0.324924 8 7 0 -3.830429 3.466170 0.764867 9 7 0 8.697229 0.779553 -1.731511 10 6 0 -1.506737 -0.179289 -0.116401 11 6 0 -0.867492 -1.537581 0.291255 12 6 0 -1.388223 0.834167 1.047353 13 6 0 -2.976244 -0.397449 -0.489808 14 6 0 -0.783593 -2.491028 -0.903368 15 6 0 0.498883 -1.349175 0.899712 16 6 0 -3.934664 -0.764745 0.452943 17 6 0 -3.420151 -0.237126 -1.803064 18 6 0 2.669324 -0.932463 1.066498 19 6 0 -5.270033 -0.968941 0.152483 20 6 0 -4.751853 -0.432978 -2.158334 21 6 0 -3.307306 2.438460 1.413080 22 6 0 2.416518 -1.173441 2.389557 23 6 0 -5.651661 -0.795622 -1.169331 24 6 0 3.974133 -0.574151 0.479258 25 6 0 -2.994023 3.608055 -0.292382 26 6 0 5.158271 -0.666200 1.223043 27 6 0 4.034637 -0.132364 -0.848749 28 6 0 6.375581 -0.316889 0.660476 29 6 0 5.247485 0.217956 -1.422718 30 6 0 6.421310 0.127353 -0.666634 31 6 0 7.682000 0.488603 -1.256382 32 1 0 -1.519271 -1.969138 1.058036 33 1 0 -0.343975 1.144539 1.132552 34 1 0 -1.719496 0.407355 1.993881 35 1 0 -0.125529 -2.073263 -1.665990 36 1 0 -1.773744 -2.651101 -1.336029 37 1 0 -0.383473 -3.455173 -0.582700 38 1 0 -1.026872 1.242030 -1.341396 39 1 0 -2.694945 0.040115 -2.559030 40 1 0 -5.980309 -1.249797 0.919834 41 1 0 -5.093309 -0.309538 -3.178874 42 1 0 -3.675435 1.985354 2.323101 43 1 0 3.095854 -1.143142 3.228500 44 1 0 -3.115515 4.364846 -1.053965 45 1 0 5.135479 -1.024397 2.246425 46 1 0 3.117855 -0.065267 -1.422387 47 1 0 7.289716 -0.391325 1.238476 48 1 0 5.291200 0.562014 -2.449952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531026 4.239653 6.295539 0.000000 5 N 4.975603 3.364843 6.045291 2.987483 0.000000 6 N 2.561240 5.341592 8.682257 3.077903 4.877438 7 N 5.885742 4.489166 6.301565 2.864135 1.349064 8 N 7.045229 4.506620 5.880746 4.817469 2.186414 9 N 9.345178 12.848775 15.737083 9.506105 11.255105 10 C 3.802550 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351438 2.387200 3.818183 12 C 3.569849 2.876207 6.369478 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826786 14 C 3.953187 4.138200 6.363368 2.816330 5.007994 15 C 1.744520 4.162377 7.820907 2.981155 4.309196 16 C 5.225499 1.351396 3.585403 3.725988 3.282360 17 C 6.219728 3.611926 3.610847 2.754460 3.633308 18 C 2.534987 6.261315 9.942826 4.323530 5.697284 19 C 6.536943 2.337041 2.342702 4.862712 4.317487 20 C 7.373945 4.107466 2.352166 4.144185 4.592819 21 C 5.820448 3.388502 5.775627 4.225203 1.341412 22 C 1.715252 6.012496 10.130051 5.046897 5.833379 23 C 7.480776 3.588197 1.340426 4.991879 4.852245 24 C 3.981017 7.642677 11.096969 5.128695 6.702057 25 C 7.009172 4.999578 6.173469 4.079813 2.086778 26 C 4.698377 8.733080 12.401899 6.498208 7.844366 27 C 4.972930 8.058729 11.025198 4.852409 6.794156 28 C 6.073655 10.008234 13.503629 7.428485 8.889352 29 C 6.290338 9.423656 12.245663 6.034930 7.974681 30 C 6.755901 10.316965 13.431635 7.228301 8.946129 31 C 8.189584 11.715898 14.696716 8.467438 10.208087 32 H 2.789339 2.387924 6.069237 3.304451 4.041702 33 H 3.266258 3.868752 7.410753 2.536766 2.078902 34 H 3.217809 2.282795 6.429086 3.350262 2.061184 35 H 4.400582 4.968486 6.901302 2.509485 5.192074 36 H 4.818518 3.951869 5.428560 3.121848 5.134176 37 H 3.891701 4.675441 7.063161 3.837187 5.915727 38 H 5.159559 4.537281 6.319718 0.973349 2.547317 39 H 6.419037 4.489471 4.494647 2.348309 3.909145 40 H 6.954449 2.580192 2.608399 5.832409 4.986758 41 H 8.326221 5.190388 2.590312 4.773605 5.423318 42 H 5.678127 2.970642 5.834067 4.872689 2.128573 43 H 2.451376 6.819467 11.090355 6.078991 6.631202 44 H 7.964968 5.998663 6.591552 4.682996 3.127547 45 H 4.424012 8.706421 12.639576 6.988032 8.073722 46 H 4.904939 7.434815 10.098801 3.924178 6.122284 47 H 6.774502 10.870066 14.500121 8.468448 9.802255 48 H 7.116496 9.901262 12.364632 6.202845 8.290254 6 7 8 9 10 6 N 0.000000 7 N 5.225632 0.000000 8 N 7.050571 2.253753 0.000000 9 N 7.614916 10.961689 13.053429 0.000000 10 C 3.213020 2.969890 4.411978 10.375398 0.000000 11 C 2.488334 4.469043 5.834452 10.047118 1.555562 12 C 3.591868 2.427778 3.601611 10.461425 1.547728 13 C 4.647756 3.294027 4.151071 11.798184 1.531822 14 C 2.992560 5.403212 6.895971 10.063226 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514891 4.082821 4.243678 12.912065 2.561590 17 C 5.450030 3.618737 4.525152 12.160166 2.551339 18 C 1.380664 6.099187 7.854027 6.862616 4.405224 19 C 6.840256 4.972891 4.702944 14.201798 3.854640 20 C 6.787294 4.587617 4.959584 13.510374 3.842477 21 C 6.102297 2.198889 1.322884 12.519956 3.526184 22 C 2.315814 6.493636 7.949210 7.761747 4.760261 23 C 7.360933 5.157851 5.022039 14.446033 4.320756 24 C 2.460670 6.876067 8.793006 5.387731 5.527265 25 C 6.533012 1.321992 1.355537 12.114326 4.072710 26 C 3.739893 8.073902 9.903693 4.831544 6.815682 27 C 2.842158 6.700628 8.798435 4.832249 5.589754 28 C 4.878119 8.966646 10.885084 3.509109 7.921704 29 C 4.226456 7.748214 9.886604 3.508771 6.890848 30 C 5.071104 8.820038 10.876352 2.595985 7.953031 31 C 6.475041 9.979736 12.061814 1.158054 9.283238 32 H 3.328725 4.933639 5.913541 10.941378 2.140798 33 H 3.036090 2.721162 4.204821 9.491019 2.159727 34 H 3.997854 3.302552 3.914443 11.069112 2.200616 35 H 2.752179 5.337385 7.093706 9.272751 2.810000 36 H 4.032607 5.492255 6.787099 11.025745 2.769230 37 H 3.215110 6.409208 7.848721 10.085228 3.494362 38 H 3.798613 2.054952 4.152478 9.742906 1.936758 39 H 5.212533 3.575639 4.906676 11.446099 2.725144 40 H 7.583320 5.776818 5.185205 15.052509 4.715148 41 H 7.523225 5.201951 5.603921 13.908987 4.717966 42 H 6.402016 3.226325 2.155210 13.075804 3.916644 43 H 3.358726 7.324260 8.676902 7.724886 5.770721 44 H 7.266058 2.101914 2.151016 12.363427 4.910841 45 H 4.092532 8.464539 10.136454 5.635980 7.100435 46 H 2.469919 5.935630 8.095293 5.651433 4.806812 47 H 5.842853 9.923432 11.779736 3.488964 8.902709 48 H 4.861738 7.896934 10.098182 3.487767 7.225436 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840427 4.494163 17 C 3.548721 3.660775 1.395492 3.583429 4.888811 18 C 3.670999 4.425498 5.880542 4.269910 2.216367 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723229 4.816231 2.436807 4.643016 6.145021 21 C 4.797926 2.527923 3.431175 6.002909 5.394145 22 C 3.914102 4.506446 6.162369 4.777039 2.434717 23 C 5.056886 5.074130 2.788933 5.161708 6.512799 24 C 4.940130 5.573236 7.019834 5.312441 3.585361 25 C 5.598244 3.473894 4.010405 6.515989 6.180260 26 C 6.159331 6.718524 8.317237 6.569427 4.720265 27 C 5.225429 5.825529 7.025067 5.364850 4.127869 28 C 7.354489 7.858196 9.422647 7.643707 5.971468 29 C 6.588821 7.107292 8.299324 6.631910 5.513512 30 C 7.537651 8.026590 9.413857 7.669588 6.301485 31 C 8.921570 9.364591 10.722448 8.981597 7.721616 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859304 1.092724 3.455231 4.189938 2.642581 34 H 2.721695 1.089874 2.897557 4.203640 3.033777 35 H 2.160619 4.172502 3.509749 1.090490 2.738069 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766533 3.750312 39 H 3.735349 3.917146 2.133605 3.577872 4.908518 40 H 5.159344 5.044444 3.426075 5.645403 6.479985 41 H 5.604232 5.735565 3.423560 5.339521 6.999166 42 H 4.942066 2.860787 3.752209 6.229835 5.529019 43 H 4.948849 5.364150 7.159068 5.825739 3.494276 44 H 6.457698 4.456991 4.797616 7.243172 7.037809 45 H 6.334170 6.888449 8.583711 6.863499 4.839126 46 H 4.581186 5.216640 6.173985 4.623310 3.728214 47 H 8.291632 8.766127 10.410424 8.612465 6.866415 48 H 7.060595 7.544527 8.550635 6.972524 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767539 0.000000 19 C 1.383901 2.789585 7.991880 0.000000 20 C 2.756200 1.392123 8.106966 2.428094 0.000000 21 C 3.402347 4.185102 6.870470 4.129381 4.804879 22 C 6.652444 7.247169 1.368381 8.008083 8.521569 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911137 7.745839 1.475048 9.258361 9.116998 25 C 4.534501 4.153210 7.384874 5.130986 4.785570 26 C 9.126020 9.106632 2.508039 10.487482 10.473713 27 C 8.099634 7.516352 2.484433 9.395701 8.888632 28 C 10.322054 10.101076 3.778905 11.674911 11.479501 29 C 9.423146 8.687904 3.763852 10.700849 10.047468 30 C 10.454448 9.913559 4.266656 11.771164 11.286217 31 C 11.808453 11.139268 5.704571 13.109710 12.500541 32 H 2.766012 3.846960 4.314984 3.986055 4.811903 33 H 4.123140 4.470984 3.660365 5.449164 5.722576 34 H 2.941986 4.210033 4.681547 4.229806 5.209822 35 H 4.551001 3.774218 4.071747 5.567072 4.933134 36 H 3.380582 2.959063 5.335420 4.155643 3.803339 37 H 4.574048 4.589829 4.289929 5.531754 5.540670 38 H 3.962582 2.851109 4.918154 5.012433 4.165155 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335826 4.693594 7.095680 3.997772 5.204830 43 H 7.568031 8.282260 2.213722 8.915172 9.545094 44 H 5.408741 4.672483 8.125405 5.877648 5.188096 45 H 9.249405 9.498261 2.735434 10.614253 10.840250 46 H 7.331041 6.551333 2.673530 8.582162 7.912593 47 H 11.258028 11.134450 4.655151 12.619838 12.511571 48 H 9.762359 8.771813 4.633909 10.984358 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756483 8.826321 0.000000 24 C 7.935188 2.536643 9.768460 0.000000 25 C 2.091578 7.702562 5.217705 8.163423 0.000000 26 C 9.018927 3.022459 11.072256 1.401382 9.328756 27 C 8.101181 3.766799 9.714271 1.400870 7.981375 28 C 10.095378 4.404268 12.175054 2.421977 10.203068 29 C 9.282072 4.948111 10.949107 2.422060 8.982923 30 C 10.213344 5.202954 12.118631 2.791746 10.045091 31 C 11.475749 6.616688 13.395646 4.229677 11.164128 32 H 4.769701 4.230427 4.838900 5.697233 5.924829 33 H 3.245653 3.817514 6.102002 4.693266 3.888715 34 H 2.642700 4.445456 5.187966 5.972842 4.134719 35 H 6.321394 4.870231 5.693609 4.863811 6.510947 36 H 5.984400 5.798428 4.302190 6.375506 6.461835 37 H 6.875089 4.677667 5.930527 5.330739 7.535810 38 H 3.770804 5.622406 5.056709 5.623464 3.250875 39 H 4.680246 7.217221 3.372223 7.354258 4.237609 40 H 4.581646 8.524824 2.163075 9.987068 5.829760 41 H 5.641572 9.388890 2.141564 9.781128 5.299657 42 H 1.081186 6.862528 4.882251 8.274462 3.152496 43 H 7.558048 1.079927 9.796975 2.941676 8.488645 44 H 3.135930 8.551833 5.751154 8.775396 1.080509 45 H 9.163322 2.726803 11.317338 2.162019 9.695049 46 H 7.455952 4.031233 8.803514 2.146726 7.219782 47 H 10.969733 5.068012 13.169671 3.406306 11.139742 48 H 9.611366 5.890369 11.100873 3.406729 9.087265 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805471 6.152678 8.075683 7.531700 8.391816 33 H 5.793244 4.972753 6.892826 6.217105 7.073953 34 H 7.003598 6.440643 8.236064 7.761949 8.569099 35 H 6.184245 4.662827 7.124726 5.846208 6.978719 36 H 7.651242 6.349705 8.708964 7.585292 8.679101 37 H 6.461425 5.534576 7.555073 6.775338 7.690683 38 H 6.962305 5.267877 7.825217 6.357901 7.561298 39 H 8.745053 6.945652 9.631568 8.025274 9.311008 40 H 11.157979 10.231113 12.393772 11.563097 12.578298 41 H 11.162391 9.422328 12.094466 10.502112 11.793586 42 H 9.288447 8.601777 10.444499 9.837346 10.692752 43 H 2.915973 4.304293 4.246651 5.302447 5.276825 44 H 9.947448 8.449360 10.720954 9.341972 10.443055 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399615 3.328942 0.000000 34 H 9.947810 2.561955 1.782522 0.000000 35 H 8.227299 3.061646 4.270107 4.699878 0.000000 36 H 9.963693 2.502275 4.748159 4.521659 1.777465 37 H 9.003282 2.488041 4.909277 4.831443 1.774747 38 H 8.741815 4.038728 2.568321 3.507205 3.450934 39 H 10.468000 4.301449 4.513822 4.670692 3.444675 40 H 13.943337 4.520776 6.127509 4.696197 6.453141 41 H 12.943783 5.786141 6.577151 6.217230 5.484376 42 H 12.001846 4.678401 3.636345 2.534594 6.707239 43 H 6.618874 5.166485 4.632376 5.207295 5.932830 44 H 11.473995 6.864976 4.778354 5.186518 7.124875 45 H 4.587329 6.825724 5.997450 7.007451 6.639678 46 H 4.600625 5.592866 4.469408 5.940894 3.822425 47 H 2.674411 8.950994 7.787382 9.076035 8.139453 48 H 2.673186 8.068160 6.702899 8.301892 6.074556 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801385 0.000000 39 H 3.096285 4.633121 2.389497 0.000000 40 H 4.974712 6.200472 5.988230 4.955803 0.000000 41 H 4.460774 6.230385 4.724362 2.501723 4.297704 42 H 6.205028 6.991425 4.582135 5.346075 4.212814 43 H 6.842650 5.654773 6.600748 8.272179 9.365792 44 H 7.148665 8.296917 3.767894 4.598413 6.605085 45 H 7.950944 6.661190 7.482227 9.248844 11.196937 46 H 5.533690 4.945284 4.346762 5.923825 9.469197 47 H 9.689219 8.460596 8.859414 10.691147 13.301581 48 H 7.840813 7.199051 6.450530 8.003923 11.903152 41 42 43 44 45 41 H 0.000000 42 H 6.127692 0.000000 43 H 10.431286 7.513827 0.000000 44 H 5.502433 4.168940 9.341228 0.000000 45 H 11.600560 9.311106 2.266858 10.393047 0.000000 46 H 8.400484 8.023872 4.774207 7.656143 4.295454 47 H 13.147584 11.272069 4.702542 11.668130 2.461194 48 H 10.446480 10.257118 6.322335 9.331836 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305523674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000703 -0.000003279 -0.000001979 2 9 0.000000509 -0.000002429 -0.000000131 3 9 -0.000000336 0.000001270 0.000000647 4 8 -0.000000281 0.000001389 0.000000594 5 7 -0.000000031 -0.000001311 0.000003069 6 7 0.000000044 -0.000000326 -0.000001437 7 7 -0.000000188 0.000000328 0.000003755 8 7 0.000000089 -0.000001306 0.000005253 9 7 -0.000000591 0.000002716 -0.000001113 10 6 0.000000134 0.000000004 0.000000364 11 6 0.000000269 -0.000000463 -0.000001465 12 6 0.000000296 -0.000001413 0.000001425 13 6 -0.000000140 0.000000363 0.000000413 14 6 -0.000000071 0.000001023 -0.000002721 15 6 0.000000360 -0.000000834 -0.000001810 16 6 0.000000234 -0.000000867 0.000000371 17 6 -0.000000580 0.000001929 0.000000472 18 6 0.000000425 -0.000001123 -0.000001669 19 6 -0.000000093 -0.000000596 0.000000040 20 6 -0.000000513 0.000002243 0.000000793 21 6 0.000000083 -0.000001781 0.000003965 22 6 0.000000712 -0.000002663 -0.000001978 23 6 -0.000000106 0.000000994 0.000000697 24 6 0.000000165 -0.000000356 -0.000001628 25 6 -0.000000463 0.000000029 0.000005455 26 6 0.000000347 -0.000001108 -0.000002105 27 6 -0.000000205 0.000001346 -0.000001070 28 6 0.000000109 -0.000000455 -0.000001768 29 6 -0.000000582 0.000002131 -0.000000967 30 6 -0.000000298 0.000001221 -0.000001263 31 6 0.000000010 0.000002221 -0.000001448 32 1 0.000000384 -0.000001468 -0.000001899 33 1 0.000000211 -0.000001402 0.000001626 34 1 0.000000413 -0.000002611 0.000001044 35 1 -0.000000260 0.000002014 -0.000002413 36 1 -0.000000169 0.000001474 -0.000002696 37 1 0.000000105 0.000000677 -0.000004037 38 1 -0.000000446 0.000001585 0.000001926 39 1 -0.000000630 0.000002898 0.000000868 40 1 0.000000381 -0.000001596 0.000000147 41 1 -0.000000780 0.000003477 0.000001047 42 1 0.000000397 -0.000003168 0.000003486 43 1 0.000000939 -0.000003726 -0.000002090 44 1 -0.000000600 0.000000991 0.000006257 45 1 0.000000659 -0.000002443 -0.000002446 46 1 -0.000000332 0.000001999 -0.000000762 47 1 0.000000374 -0.000001028 -0.000002239 48 1 -0.000000655 0.000003431 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000076 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= 4.55D-12 DEPred=-5.74D-12 R=-7.93D-01 Trust test=-7.93D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00148 0.00265 0.00359 0.00477 0.00524 Eigenvalues --- 0.00763 0.00937 0.01254 0.01423 0.01474 Eigenvalues --- 0.01547 0.01800 0.01905 0.02086 0.02097 Eigenvalues --- 0.02105 0.02148 0.02155 0.02180 0.02187 Eigenvalues --- 0.02190 0.02198 0.02207 0.02213 0.02226 Eigenvalues --- 0.02237 0.02260 0.02272 0.02282 0.02301 Eigenvalues --- 0.02471 0.02503 0.02523 0.02802 0.04042 Eigenvalues --- 0.04873 0.05122 0.05246 0.05641 0.05656 Eigenvalues --- 0.05714 0.05821 0.06708 0.06862 0.07020 Eigenvalues --- 0.07732 0.08460 0.08642 0.09228 0.12416 Eigenvalues --- 0.14523 0.14965 0.15934 0.15949 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16026 0.16030 0.16147 0.16401 0.17147 Eigenvalues --- 0.17394 0.19401 0.20375 0.20905 0.22049 Eigenvalues --- 0.22500 0.22735 0.23396 0.23962 0.24051 Eigenvalues --- 0.24256 0.24329 0.24886 0.24987 0.25009 Eigenvalues --- 0.25292 0.25489 0.25975 0.26532 0.27675 Eigenvalues --- 0.28250 0.28615 0.29492 0.30738 0.31438 Eigenvalues --- 0.32593 0.33725 0.33930 0.34402 0.34542 Eigenvalues --- 0.34575 0.34601 0.34669 0.34905 0.35097 Eigenvalues --- 0.35473 0.35491 0.35526 0.35607 0.35652 Eigenvalues --- 0.35672 0.35722 0.35902 0.36121 0.36436 Eigenvalues --- 0.37041 0.39906 0.40558 0.41926 0.42656 Eigenvalues --- 0.42940 0.43366 0.44263 0.45772 0.45947 Eigenvalues --- 0.46726 0.46898 0.47234 0.47512 0.47619 Eigenvalues --- 0.48026 0.49105 0.49757 0.50433 0.52576 Eigenvalues --- 0.53093 0.53423 0.54794 0.56730 0.60742 Eigenvalues --- 0.65397 0.67053 1.30247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.14334029D-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: 0.14121 0.85879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00300 D80 -3.13698 -0.00000 -0.00000 0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13967 0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 -0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 0.00000 -0.00000 0.00000 0.00515 D86 -3.12667 -0.00000 0.00000 0.00000 0.00000 -3.12667 D87 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95733 0.00000 0.00003 0.00000 0.00003 -2.95730 D90 0.18432 0.00000 0.00003 0.00000 0.00003 0.18436 D91 0.19238 0.00000 0.00003 0.00000 0.00003 0.19242 D92 -2.94914 0.00000 0.00003 0.00000 0.00003 -2.94911 D93 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 -0.00000 0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 -0.00000 0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02102 0.00000 0.00000 -0.00000 0.00000 0.02102 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12064 0.00000 0.00000 -0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13521 D106 -0.00349 0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 -0.00000 0.00000 -0.00000 3.12441 D112 -0.01064 -0.00000 -0.00000 0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 -0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 -0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.322628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550217 2.613105 2 9 0 -3.555640 -0.925058 1.740157 3 9 0 -6.938567 -0.986897 -1.491874 4 8 0 -0.783426 0.307280 -1.221402 5 7 0 -2.204357 2.004698 0.784783 6 7 0 1.569344 -1.036724 0.238605 7 7 0 -1.995106 2.742736 -0.324941 8 7 0 -3.830419 3.466180 0.764857 9 7 0 8.697228 0.779563 -1.731505 10 6 0 -1.506737 -0.179292 -0.116403 11 6 0 -0.867493 -1.537582 0.291258 12 6 0 -1.388222 0.834169 1.047345 13 6 0 -2.976245 -0.397453 -0.489808 14 6 0 -0.783594 -2.491034 -0.903361 15 6 0 0.498882 -1.349174 0.899714 16 6 0 -3.934664 -0.764744 0.452947 17 6 0 -3.420153 -0.237136 -1.803064 18 6 0 2.669323 -0.932463 1.066500 19 6 0 -5.270034 -0.968941 0.152489 20 6 0 -4.751856 -0.432989 -2.158331 21 6 0 -3.307298 2.438471 1.413072 22 6 0 2.416518 -1.173440 2.389559 23 6 0 -5.651663 -0.795627 -1.169325 24 6 0 3.974133 -0.574150 0.479260 25 6 0 -2.994019 3.608056 -0.292398 26 6 0 5.158275 -0.666237 1.223032 27 6 0 4.034631 -0.132324 -0.848734 28 6 0 6.375584 -0.316923 0.660468 29 6 0 5.247479 0.217999 -1.422702 30 6 0 6.421309 0.127359 -0.666629 31 6 0 7.681999 0.488611 -1.256377 32 1 0 -1.519271 -1.969136 1.058041 33 1 0 -0.343973 1.144541 1.132544 34 1 0 -1.719496 0.407362 1.993876 35 1 0 -0.125530 -2.073272 -1.665986 36 1 0 -1.773745 -2.651107 -1.336022 37 1 0 -0.383475 -3.455178 -0.582689 38 1 0 -1.026873 1.242022 -1.341405 39 1 0 -2.694948 0.040101 -2.559031 40 1 0 -5.980308 -1.249793 0.919842 41 1 0 -5.093314 -0.309554 -3.178871 42 1 0 -3.675425 1.985371 2.323096 43 1 0 3.095855 -1.143139 3.228501 44 1 0 -3.115511 4.364843 -1.053984 45 1 0 5.135486 -1.024467 2.246403 46 1 0 3.117845 -0.065198 -1.422364 47 1 0 7.289723 -0.391388 1.238458 48 1 0 5.291190 0.562088 -2.449925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531029 4.239654 6.295540 0.000000 5 N 4.975608 3.364843 6.045292 2.987483 0.000000 6 N 2.561240 5.341591 8.682257 3.077904 4.877435 7 N 5.885748 4.489166 6.301564 2.864133 1.349064 8 N 7.045233 4.506627 5.880758 4.817472 2.186414 9 N 9.345177 12.848772 15.737086 9.506106 11.255097 10 C 3.802552 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351438 2.387200 3.818183 12 C 3.569853 2.876207 6.369478 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826786 14 C 3.953185 4.138201 6.363369 2.816329 5.007993 15 C 1.744520 4.162376 7.820907 2.981156 4.309196 16 C 5.225498 1.351396 3.585403 3.725988 3.282360 17 C 6.219729 3.611926 3.610847 2.754460 3.633308 18 C 2.534987 6.261313 9.942826 4.323532 5.697284 19 C 6.536942 2.337041 2.342702 4.862712 4.317487 20 C 7.373945 4.107466 2.352166 4.144185 4.592819 21 C 5.820451 3.388508 5.775636 4.225206 1.341412 22 C 1.715252 6.012495 10.130051 5.046901 5.833383 23 C 7.480775 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642675 11.096970 5.128697 6.702055 25 C 7.009177 4.999581 6.173475 4.079815 2.086778 26 C 4.698377 8.733082 12.401900 6.498215 7.844381 27 C 4.972929 8.058722 11.025199 4.852402 6.794131 28 C 6.073655 10.008235 13.503631 7.428491 8.889363 29 C 6.290337 9.423650 12.245664 6.034924 7.974657 30 C 6.755900 10.316962 13.431637 7.228301 8.946123 31 C 8.189583 11.715895 14.696718 8.467438 10.208079 32 H 2.789338 2.387924 6.069236 3.304451 4.041703 33 H 3.266263 3.868751 7.410754 2.536767 2.078903 34 H 3.217814 2.282792 6.429084 3.350262 2.061184 35 H 4.400581 4.968487 6.901304 2.509484 5.192073 36 H 4.818517 3.951870 5.428561 3.121847 5.134176 37 H 3.891697 4.675442 7.063162 3.837187 5.915727 38 H 5.159563 4.537282 6.319719 0.973349 2.547317 39 H 6.419038 4.489471 4.494647 2.348309 3.909145 40 H 6.954447 2.580191 2.608400 5.832409 4.986758 41 H 8.326221 5.190388 2.590312 4.773605 5.423318 42 H 5.678130 2.970650 5.834079 4.872692 2.128573 43 H 2.451377 6.819466 11.090355 6.078994 6.631205 44 H 7.964973 5.998665 6.591558 4.682998 3.127547 45 H 4.424012 8.706425 12.639576 6.988043 8.073752 46 H 4.904938 7.434804 10.098802 3.924161 6.122239 47 H 6.774502 10.870069 14.500123 8.468458 9.802275 48 H 7.116494 9.901253 12.364634 6.202834 8.290216 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050569 2.253753 0.000000 9 N 7.614917 10.961682 13.053416 0.000000 10 C 3.213019 2.969889 4.411982 10.375396 0.000000 11 C 2.488334 4.469043 5.834455 10.047119 1.555562 12 C 3.591866 2.427778 3.601612 10.461419 1.547727 13 C 4.647756 3.294025 4.151078 11.798184 1.531822 14 C 2.992561 5.403210 6.895976 10.063231 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534488 16 C 5.514891 4.082820 4.243687 12.912064 2.561590 17 C 5.450031 3.618735 4.525161 12.160169 2.551339 18 C 1.380664 6.099188 7.854024 6.862616 4.405225 19 C 6.840256 4.972890 4.702955 14.201799 3.854640 20 C 6.787294 4.587616 4.959596 13.510378 3.842477 21 C 6.102294 2.198889 1.322884 12.519944 3.526188 22 C 2.315815 6.493641 7.949211 7.761746 4.760263 23 C 7.360934 5.157850 5.022051 14.446036 4.320756 24 C 2.460670 6.876066 8.793000 5.387731 5.527265 25 C 6.533010 1.321992 1.355537 12.114316 4.072712 26 C 3.739891 8.073920 9.903707 4.831544 6.815687 27 C 2.842162 6.700602 8.798404 4.832249 5.589747 28 C 4.878117 8.966660 10.885094 3.509109 7.921708 29 C 4.226458 7.748188 9.886573 3.508771 6.890841 30 C 5.071104 8.820033 10.876341 2.595985 7.953030 31 C 6.475042 9.979730 12.061802 1.158054 9.283237 32 H 3.328725 4.933639 5.913545 10.941378 2.140798 33 H 3.036087 2.721164 4.204819 9.491012 2.159728 34 H 3.997852 3.302551 3.914442 11.069106 2.200615 35 H 2.752181 5.337383 7.093710 9.272757 2.810000 36 H 4.032608 5.492253 6.787106 11.025751 2.769230 37 H 3.215112 6.409206 7.848726 10.085235 3.494362 38 H 3.798612 2.054951 4.152480 9.742904 1.936758 39 H 5.212534 3.575637 4.906684 11.446103 2.725144 40 H 7.583319 5.776817 5.185215 15.052508 4.715148 41 H 7.523226 5.201950 5.603932 13.908993 4.717967 42 H 6.402013 3.226326 2.155210 13.075791 3.916649 43 H 3.358726 7.324265 8.676902 7.724883 5.770723 44 H 7.266056 2.101914 2.151016 12.363416 4.910843 45 H 4.092526 8.464572 10.136486 5.635981 7.100444 46 H 2.469926 5.935580 8.095242 5.651433 4.806798 47 H 5.842850 9.923457 11.779757 3.488965 8.902715 48 H 4.861742 7.896891 10.098135 3.487767 7.225426 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889627 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840428 4.494162 17 C 3.548721 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425498 5.880542 4.269910 2.216367 19 C 4.441281 4.372692 2.449614 4.853836 5.829521 20 C 4.723229 4.816231 2.436807 4.643016 6.145021 21 C 4.797929 2.527923 3.431182 6.002913 5.394145 22 C 3.914102 4.506449 6.162370 4.777038 2.434717 23 C 5.056885 5.074130 2.788933 5.161709 6.512799 24 C 4.940130 5.573234 7.019834 5.312443 3.585361 25 C 5.598246 3.473894 4.010409 6.515991 6.180260 26 C 6.159328 6.718535 8.317240 6.569417 4.720263 27 C 5.225433 5.825510 7.025063 5.364866 4.127871 28 C 7.354487 7.858204 9.422650 7.643700 5.971466 29 C 6.588825 7.107274 8.299321 6.631925 5.513513 30 C 7.537652 8.026585 9.413858 7.669593 6.301485 31 C 8.921571 9.364585 10.722449 8.981602 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642580 34 H 2.721695 1.089874 2.897556 4.203640 3.033778 35 H 2.160619 4.172502 3.509750 1.090490 2.738069 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685731 3.766533 3.750312 39 H 3.735348 3.917146 2.133605 3.577871 4.908519 40 H 5.159343 5.044444 3.426075 5.645404 6.479984 41 H 5.604232 5.735565 3.423560 5.339521 6.999166 42 H 4.942070 2.860788 3.752217 6.229841 5.529019 43 H 4.948849 5.364153 7.159069 5.825739 3.494276 44 H 6.457700 4.456991 4.797619 7.243174 7.037810 45 H 6.334164 6.888471 8.583716 6.863479 4.839122 46 H 4.581193 5.216605 6.173977 4.623340 3.728218 47 H 8.291629 8.766142 10.410429 8.612453 6.866412 48 H 7.060600 7.544500 8.550630 6.972548 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402355 4.185109 6.870467 4.129389 4.804888 22 C 6.652444 7.247171 1.368381 8.008082 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745840 1.475048 9.258361 9.117000 25 C 4.534504 4.153215 7.384874 5.130991 4.785576 26 C 9.126022 9.106636 2.508039 10.487484 10.473716 27 C 8.099629 7.516351 2.484433 9.395699 8.888633 28 C 10.322055 10.101080 3.778905 11.674912 11.479504 29 C 9.423142 8.687904 3.763852 10.700847 10.047469 30 C 10.454447 9.913562 4.266656 11.771164 11.286220 31 C 11.808452 11.139271 5.704570 13.109710 12.500544 32 H 2.766011 3.846959 4.314984 3.986055 4.811902 33 H 4.123140 4.470985 3.660364 5.449164 5.722577 34 H 2.941983 4.210031 4.681547 4.229803 5.209819 35 H 4.551002 3.774219 4.071748 5.567074 4.933135 36 H 3.380584 2.959062 5.335420 4.155644 3.803339 37 H 4.574048 4.589828 4.289929 5.531755 5.540670 38 H 3.962582 2.851110 4.918156 5.012433 4.165156 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335836 4.693602 7.095677 3.997784 5.204840 43 H 7.568030 8.282261 2.213722 8.915172 9.545095 44 H 5.408745 4.672487 8.125405 5.877652 5.188102 45 H 9.249409 9.498265 2.735433 10.614255 10.840252 46 H 7.331033 6.551330 2.673530 8.582157 7.912592 47 H 11.258032 11.134455 4.655150 12.619841 12.511576 48 H 9.762353 8.771812 4.633909 10.984355 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756492 8.826321 0.000000 24 C 7.935183 2.536642 9.768461 0.000000 25 C 2.091578 7.702565 5.217710 8.163420 0.000000 26 C 9.018939 3.022461 11.072257 1.401382 9.328773 27 C 8.101153 3.766796 9.714270 1.400870 7.981345 28 C 10.095386 4.404269 12.175056 2.421977 10.203081 29 C 9.282044 4.948109 10.949108 2.422059 8.982893 30 C 10.213334 5.202952 12.118633 2.791746 10.045083 31 C 11.475738 6.616687 13.395648 4.229677 11.164118 32 H 4.769705 4.230427 4.838899 5.697233 5.924831 33 H 3.245650 3.817517 6.102002 4.693263 3.888715 34 H 2.642699 4.445459 5.187964 5.972841 4.134719 35 H 6.321398 4.870231 5.693610 4.863813 6.510949 36 H 5.984406 5.798427 4.302191 6.375508 6.461837 37 H 6.875093 4.677665 5.930527 5.330741 7.535812 38 H 3.770806 5.622409 5.056710 5.623465 3.250876 39 H 4.680252 7.217223 3.372224 7.354261 4.237614 40 H 4.581654 8.524822 2.163075 9.987067 5.829764 41 H 5.641580 9.388891 2.141564 9.781130 5.299663 42 H 1.081186 6.862527 4.882262 8.274456 3.152496 43 H 7.558048 1.079927 9.796975 2.941675 8.488648 44 H 3.135929 8.551837 5.751159 8.775394 1.080509 45 H 9.163351 2.726807 11.317339 2.162018 9.695083 46 H 7.455906 4.031230 8.803513 2.146726 7.219730 47 H 10.969752 5.068014 13.169674 3.406306 11.139767 48 H 9.611325 5.890365 11.100873 3.406729 9.087218 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805468 6.152682 8.075680 7.531704 8.391817 33 H 5.793258 4.972728 6.892836 6.217082 7.073947 34 H 7.003609 6.440626 8.236072 7.761933 8.569095 35 H 6.184236 4.662845 7.124720 5.846225 6.978724 36 H 7.651234 6.349721 8.708958 7.585307 8.679105 37 H 6.461410 5.534600 7.555062 6.775360 7.690689 38 H 6.962316 5.267862 7.825226 6.357887 7.561296 39 H 8.745058 6.945652 9.631573 8.025275 9.311011 40 H 11.157979 10.231110 12.393773 11.563094 12.578297 41 H 11.162394 9.422331 12.094470 10.502116 11.793591 42 H 9.288457 8.601751 10.444505 9.837319 10.692741 43 H 2.915976 4.304288 4.246652 5.302441 5.276822 44 H 9.947467 8.449330 10.720968 9.341942 10.443048 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399608 3.328943 0.000000 34 H 9.947806 2.561956 1.782522 0.000000 35 H 8.227305 3.061646 4.270106 4.699878 0.000000 36 H 9.963698 2.502275 4.748159 4.521658 1.777465 37 H 9.003288 2.488041 4.909277 4.831444 1.774747 38 H 8.741813 4.038729 2.568323 3.507204 3.450934 39 H 10.468003 4.301448 4.513823 4.670691 3.444675 40 H 13.943336 4.520775 6.127508 4.696194 6.453142 41 H 12.943789 5.786140 6.577152 6.217228 5.484377 42 H 12.001833 4.678407 3.636342 2.534593 6.707244 43 H 6.618871 5.166484 4.632379 5.207298 5.932830 44 H 11.473986 6.864978 4.778355 5.186518 7.124876 45 H 4.587330 6.825716 5.997479 7.007473 6.639659 46 H 4.600625 5.592874 4.469364 5.940865 3.822460 47 H 2.674411 8.950990 7.787401 9.076049 8.139441 48 H 2.673186 8.068166 6.702866 8.301868 6.074582 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801384 0.000000 39 H 3.096283 4.633121 2.389498 0.000000 40 H 4.974714 6.200473 5.988231 4.955803 0.000000 41 H 4.460774 6.230384 4.724363 2.501723 4.297704 42 H 6.205036 6.991431 4.582137 5.346081 4.212825 43 H 6.842649 5.654771 6.600751 8.272182 9.365790 44 H 7.148667 8.296919 3.767895 4.598417 6.605089 45 H 7.950925 6.661160 7.482246 9.248849 11.196938 46 H 5.533718 4.945327 4.346730 5.923822 9.469192 47 H 9.689207 8.460576 8.859429 10.691153 13.301583 48 H 7.840836 7.199085 6.450507 8.003923 11.903148 41 42 43 44 45 41 H 0.000000 42 H 6.127702 0.000000 43 H 10.431288 7.513825 0.000000 44 H 5.502439 4.168940 9.341232 0.000000 45 H 11.600562 9.311132 2.266869 10.393083 0.000000 46 H 8.400486 8.023829 4.774200 7.656089 4.295454 47 H 13.147589 11.272085 4.702545 11.668158 2.461195 48 H 10.446485 10.257079 6.322327 9.331785 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303416869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000797 -0.000003224 -0.000001928 2 9 0.000000503 -0.000002433 -0.000000121 3 9 -0.000000341 0.000001270 0.000000650 4 8 -0.000000315 0.000001446 0.000000687 5 7 -0.000000000 -0.000001152 0.000003153 6 7 0.000000070 -0.000000226 -0.000001581 7 7 -0.000000237 0.000000253 0.000004005 8 7 -0.000000092 -0.000001268 0.000005369 9 7 -0.000000532 0.000002737 -0.000001145 10 6 -0.000000065 0.000000005 0.000000286 11 6 0.000000154 -0.000000458 -0.000001552 12 6 0.000000194 -0.000001399 0.000001473 13 6 -0.000000159 0.000000334 0.000000370 14 6 -0.000000061 0.000001027 -0.000002751 15 6 0.000000409 -0.000000959 -0.000001728 16 6 0.000000245 -0.000000819 0.000000098 17 6 -0.000000399 0.000001909 0.000000748 18 6 0.000000297 -0.000001166 -0.000001720 19 6 0.000000097 -0.000000615 0.000000269 20 6 -0.000000488 0.000002272 0.000000754 21 6 0.000000218 -0.000002075 0.000003924 22 6 0.000000667 -0.000002718 -0.000001882 23 6 -0.000000235 0.000000976 0.000000621 24 6 0.000000211 -0.000000315 -0.000001605 25 6 -0.000000346 0.000000109 0.000005182 26 6 0.000000373 -0.000001114 -0.000002002 27 6 -0.000000224 0.000001312 -0.000001124 28 6 0.000000167 -0.000000356 -0.000001881 29 6 -0.000000376 0.000002106 -0.000000956 30 6 -0.000000178 0.000001278 -0.000001384 31 6 -0.000000314 0.000002110 -0.000001271 32 1 0.000000417 -0.000001441 -0.000001911 33 1 0.000000205 -0.000001431 0.000001591 34 1 0.000000485 -0.000002571 0.000001029 35 1 -0.000000269 0.000002004 -0.000002396 36 1 -0.000000128 0.000001483 -0.000002673 37 1 0.000000111 0.000000666 -0.000004020 38 1 -0.000000426 0.000001518 0.000001890 39 1 -0.000000670 0.000002897 0.000000848 40 1 0.000000329 -0.000001599 0.000000110 41 1 -0.000000804 0.000003481 0.000001013 42 1 0.000000439 -0.000003115 0.000003442 43 1 0.000000907 -0.000003735 -0.000002091 44 1 -0.000000606 0.000001042 0.000006228 45 1 0.000000648 -0.000002374 -0.000002463 46 1 -0.000000360 0.000001945 -0.000000769 47 1 0.000000350 -0.000000981 -0.000002222 48 1 -0.000000669 0.000003364 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000020 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= 5.46D-12 DEPred=-3.32D-11 R=-1.64D-01 Trust test=-1.64D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00275 0.00340 0.00450 0.00548 Eigenvalues --- 0.00761 0.00938 0.01299 0.01414 0.01476 Eigenvalues --- 0.01546 0.01800 0.01896 0.02085 0.02097 Eigenvalues --- 0.02107 0.02148 0.02153 0.02180 0.02187 Eigenvalues --- 0.02193 0.02198 0.02206 0.02213 0.02227 Eigenvalues --- 0.02237 0.02260 0.02273 0.02282 0.02301 Eigenvalues --- 0.02476 0.02500 0.02520 0.02804 0.04044 Eigenvalues --- 0.04871 0.05131 0.05254 0.05642 0.05666 Eigenvalues --- 0.05715 0.05809 0.06726 0.06972 0.07091 Eigenvalues --- 0.07733 0.08490 0.08664 0.09225 0.12451 Eigenvalues --- 0.14506 0.14961 0.15938 0.15956 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16014 Eigenvalues --- 0.16025 0.16042 0.16148 0.16372 0.17149 Eigenvalues --- 0.17455 0.19442 0.20292 0.20764 0.22058 Eigenvalues --- 0.22490 0.22734 0.23404 0.23936 0.24086 Eigenvalues --- 0.24293 0.24373 0.24897 0.24969 0.25002 Eigenvalues --- 0.25296 0.25533 0.25982 0.26592 0.27697 Eigenvalues --- 0.28255 0.28685 0.29479 0.30707 0.31451 Eigenvalues --- 0.32582 0.33721 0.33935 0.34345 0.34544 Eigenvalues --- 0.34575 0.34583 0.34694 0.34909 0.35126 Eigenvalues --- 0.35475 0.35492 0.35549 0.35596 0.35652 Eigenvalues --- 0.35662 0.35730 0.35895 0.36118 0.36411 Eigenvalues --- 0.37087 0.39856 0.40683 0.41921 0.42644 Eigenvalues --- 0.42913 0.43368 0.44231 0.45873 0.46074 Eigenvalues --- 0.46752 0.46955 0.47308 0.47561 0.47641 Eigenvalues --- 0.47997 0.49180 0.49874 0.50486 0.52562 Eigenvalues --- 0.53052 0.53424 0.54830 0.56724 0.60732 Eigenvalues --- 0.65447 0.66504 1.30150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.73833212D-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: 0.82780 0.17220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71730 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 -0.00000 0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 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0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.130634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550212 2.613107 2 9 0 -3.555642 -0.925061 1.740156 3 9 0 -6.938563 -0.986900 -1.491881 4 8 0 -0.783424 0.307287 -1.221396 5 7 0 -2.204363 2.004698 0.784788 6 7 0 1.569345 -1.036720 0.238606 7 7 0 -1.995109 2.742741 -0.324933 8 7 0 -3.830433 3.466172 0.764855 9 7 0 8.697231 0.779550 -1.731512 10 6 0 -1.506737 -0.179288 -0.116400 11 6 0 -0.867491 -1.537578 0.291261 12 6 0 -1.388226 0.834172 1.047351 13 6 0 -2.976244 -0.397450 -0.489807 14 6 0 -0.783592 -2.491028 -0.903359 15 6 0 0.498884 -1.349169 0.899716 16 6 0 -3.934664 -0.764746 0.452945 17 6 0 -3.420150 -0.237131 -1.803064 18 6 0 2.669325 -0.932461 1.066500 19 6 0 -5.270033 -0.968944 0.152484 20 6 0 -4.751852 -0.432986 -2.158334 21 6 0 -3.307311 2.438465 1.413071 22 6 0 2.416520 -1.173435 2.389560 23 6 0 -5.651660 -0.795629 -1.169330 24 6 0 3.974135 -0.574150 0.479259 25 6 0 -2.994028 3.608054 -0.292395 26 6 0 5.158277 -0.666234 1.223032 27 6 0 4.034634 -0.132331 -0.848737 28 6 0 6.375587 -0.316924 0.660466 29 6 0 5.247482 0.217989 -1.422707 30 6 0 6.421311 0.127352 -0.666634 31 6 0 7.682002 0.488601 -1.256382 32 1 0 -1.519269 -1.969133 1.058043 33 1 0 -0.343978 1.144546 1.132552 34 1 0 -1.719500 0.407362 1.993880 35 1 0 -0.125529 -2.073265 -1.665984 36 1 0 -1.773743 -2.651103 -1.336020 37 1 0 -0.383472 -3.455172 -0.582689 38 1 0 -1.026872 1.242029 -1.341398 39 1 0 -2.694944 0.040108 -2.559030 40 1 0 -5.980308 -1.249799 0.919836 41 1 0 -5.093308 -0.309549 -3.178874 42 1 0 -3.675441 1.985361 2.323093 43 1 0 3.095858 -1.143134 3.228502 44 1 0 -3.115519 4.364842 -1.053980 45 1 0 5.135488 -1.024459 2.246404 46 1 0 3.117848 -0.065207 -1.422367 47 1 0 7.289725 -0.391386 1.238456 48 1 0 5.291193 0.562073 -2.449932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531027 4.239654 6.295540 0.000000 5 N 4.975609 3.364843 6.045290 2.987482 0.000000 6 N 2.561240 5.341593 8.682257 3.077903 4.877440 7 N 5.885747 4.489167 6.301565 2.864133 1.349064 8 N 7.045235 4.506623 5.880747 4.817469 2.186414 9 N 9.345177 12.848777 15.737084 9.506107 11.255111 10 C 3.802552 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351437 2.387200 3.818183 12 C 3.569854 2.876207 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953185 4.138198 6.363366 2.816331 5.007993 15 C 1.744520 4.162377 7.820907 2.981154 4.309197 16 C 5.225501 1.351396 3.585403 3.725988 3.282359 17 C 6.219729 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261316 9.942827 4.323531 5.697289 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592817 21 C 5.820454 3.388504 5.775627 4.225203 1.341412 22 C 1.715252 6.012499 10.130053 5.046898 5.833386 23 C 7.480778 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642679 11.096970 5.128696 6.702063 25 C 7.009177 4.999580 6.173470 4.079812 2.086778 26 C 4.698377 8.733086 12.401900 6.498214 7.844387 27 C 4.972929 8.058726 11.025197 4.852403 6.794143 28 C 6.073655 10.008240 13.503631 7.428491 8.889372 29 C 6.290337 9.423654 12.245662 6.034926 7.974670 30 C 6.755901 10.316967 13.431636 7.228302 8.946134 31 C 8.189584 11.715900 14.696717 8.467440 10.208092 32 H 2.789338 2.387923 6.069237 3.304451 4.041702 33 H 3.266263 3.868752 7.410753 2.536767 2.078903 34 H 3.217817 2.282793 6.429084 3.350262 2.061184 35 H 4.400581 4.968484 6.901299 2.509485 5.192073 36 H 4.818517 3.951865 5.428557 3.121849 5.134174 37 H 3.891697 4.675439 7.063159 3.837187 5.915727 38 H 5.159560 4.537282 6.319720 0.973349 2.547316 39 H 6.419038 4.489471 4.494647 2.348310 3.909144 40 H 6.954451 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590312 4.773605 5.423317 42 H 5.678134 2.970644 5.834067 4.872688 2.128573 43 H 2.451377 6.819471 11.090358 6.078992 6.631209 44 H 7.964973 5.998665 6.591553 4.682995 3.127547 45 H 4.424012 8.706429 12.639577 6.988040 8.073756 46 H 4.904938 7.434808 10.098800 3.924164 6.122253 47 H 6.774502 10.870074 14.500123 8.468456 9.802283 48 H 7.116495 9.901257 12.364632 6.202837 8.290232 6 7 8 9 10 6 N 0.000000 7 N 5.225633 0.000000 8 N 7.050573 2.253753 0.000000 9 N 7.614917 10.961694 13.053434 0.000000 10 C 3.213021 2.969890 4.411978 10.375400 0.000000 11 C 2.488334 4.469043 5.834452 10.047119 1.555562 12 C 3.591871 2.427778 3.601611 10.461430 1.547727 13 C 4.647756 3.294026 4.151071 11.798186 1.531822 14 C 2.992560 5.403211 6.895970 10.063227 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514892 4.082821 4.243679 12.912067 2.561590 17 C 5.450030 3.618736 4.525151 12.160168 2.551339 18 C 1.380664 6.099192 7.854032 6.862616 4.405226 19 C 6.840256 4.972892 4.702946 14.201800 3.854640 20 C 6.787293 4.587617 4.959584 13.510375 3.842477 21 C 6.102299 2.198889 1.322884 12.519961 3.526184 22 C 2.315815 6.493641 7.949217 7.761746 4.760263 23 C 7.360933 5.157851 5.022040 14.446035 4.320756 24 C 2.460670 6.876072 8.793011 5.387731 5.527267 25 C 6.533013 1.321992 1.355537 12.114331 4.072710 26 C 3.739891 8.073924 9.903717 4.831544 6.815688 27 C 2.842161 6.700613 8.798419 4.832249 5.589750 28 C 4.878117 8.966666 10.885107 3.509109 7.921710 29 C 4.226458 7.748201 9.886590 3.508771 6.890845 30 C 5.071104 8.820043 10.876357 2.595985 7.953033 31 C 6.475042 9.979741 12.061819 1.158054 9.283240 32 H 3.328725 4.933639 5.913541 10.941378 2.140798 33 H 3.036094 2.721162 4.204821 9.491025 2.159728 34 H 3.997858 3.302551 3.914442 11.069117 2.200615 35 H 2.752179 5.337383 7.093705 9.272753 2.809999 36 H 4.032607 5.492253 6.787098 11.025747 2.769230 37 H 3.215109 6.409207 7.848720 10.085228 3.494362 38 H 3.798612 2.054950 4.152477 9.742908 1.936758 39 H 5.212532 3.575637 4.906675 11.446100 2.725144 40 H 7.583320 5.776819 5.185207 15.052510 4.715148 41 H 7.523224 5.201950 5.603920 13.908988 4.717967 42 H 6.402019 3.226326 2.155210 13.075810 3.916645 43 H 3.358726 7.324266 8.676910 7.724884 5.770723 44 H 7.266059 2.101914 2.151016 12.363431 4.910841 45 H 4.092527 8.464573 10.136494 5.635981 7.100444 46 H 2.469925 5.935593 8.095257 5.651433 4.806803 47 H 5.842850 9.923462 11.779770 3.488965 8.902717 48 H 4.861741 7.896907 10.098153 3.487767 7.225430 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840425 4.494163 17 C 3.548721 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425503 5.880543 4.269909 2.216366 19 C 4.441280 4.372692 2.449614 4.853832 5.829521 20 C 4.723229 4.816231 2.436807 4.643014 6.145021 21 C 4.797926 2.527923 3.431175 6.002908 5.394147 22 C 3.914102 4.506452 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161706 6.512799 24 C 4.940130 5.573241 7.019835 5.312440 3.585361 25 C 5.598244 3.473894 4.010405 6.515988 6.180260 26 C 6.159328 6.718541 8.317241 6.569416 4.720263 27 C 5.225432 5.825520 7.025064 5.364861 4.127870 28 C 7.354487 7.858212 9.422651 7.643698 5.971466 29 C 6.588824 7.107285 8.299322 6.631920 5.513513 30 C 7.537652 8.026594 9.413859 7.669589 6.301485 31 C 8.921571 9.364595 10.722450 8.981598 7.721616 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897556 4.203639 3.033780 35 H 2.160619 4.172503 3.509747 1.090490 2.738069 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766534 3.750310 39 H 3.735349 3.917145 2.133605 3.577871 4.908518 40 H 5.159343 5.044444 3.426075 5.645400 6.479985 41 H 5.604232 5.735565 3.423560 5.339519 6.999165 42 H 4.942066 2.860788 3.752209 6.229835 5.529021 43 H 4.948849 5.364156 7.159070 5.825738 3.494276 44 H 6.457698 4.456991 4.797616 7.243171 7.037809 45 H 6.334165 6.888475 8.583717 6.863479 4.839123 46 H 4.581192 5.216617 6.173979 4.623334 3.728217 47 H 8.291629 8.766148 10.410430 8.612452 6.866413 48 H 7.060599 7.544512 8.550631 6.972542 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767539 0.000000 19 C 1.383901 2.789585 7.991881 0.000000 20 C 2.756200 1.392123 8.106966 2.428094 0.000000 21 C 3.402348 4.185101 6.870475 4.129381 4.804879 22 C 6.652447 7.247170 1.368381 8.008085 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911139 7.745839 1.475048 9.258362 9.116999 25 C 4.534501 4.153209 7.384879 5.130987 4.785569 26 C 9.126024 9.106635 2.508039 10.487485 10.473714 27 C 8.099631 7.516350 2.484433 9.395700 8.888631 28 C 10.322058 10.101079 3.778905 11.674914 11.479503 29 C 9.423144 8.687903 3.763852 10.700848 10.047467 30 C 10.454450 9.913561 4.266656 11.771166 11.286218 31 C 11.808454 11.139269 5.704570 13.109711 12.500542 32 H 2.766012 3.846961 4.314984 3.986056 4.811903 33 H 4.123140 4.470985 3.660371 5.449164 5.722577 34 H 2.941984 4.210032 4.681554 4.229804 5.209820 35 H 4.550999 3.774216 4.071746 5.567069 4.933131 36 H 3.380579 2.959061 5.335418 4.155639 3.803337 37 H 4.574046 4.589827 4.289926 5.531752 5.540668 38 H 3.962583 2.851110 4.918155 5.012434 4.165157 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335826 4.693593 7.095686 3.997772 5.204829 43 H 7.568033 8.282261 2.213722 8.915175 9.545096 44 H 5.408742 4.672482 8.125409 5.877649 5.188096 45 H 9.249411 9.498264 2.735434 10.614257 10.840251 46 H 7.331035 6.551328 2.673530 8.582158 7.912590 47 H 11.258034 11.134454 4.655150 12.619842 12.511574 48 H 9.762355 8.771811 4.633909 10.984356 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756483 8.826323 0.000000 24 C 7.935194 2.536642 9.768461 0.000000 25 C 2.091578 7.702567 5.217705 8.163429 0.000000 26 C 9.018950 3.022461 11.072258 1.401382 9.328780 27 C 8.101168 3.766796 9.714270 1.400870 7.981358 28 C 10.095399 4.404269 12.175056 2.421977 10.203091 29 C 9.282060 4.948109 10.949106 2.422059 8.982908 30 C 10.213349 5.202952 12.118632 2.791746 10.045096 31 C 11.475755 6.616687 13.395647 4.229677 11.164133 32 H 4.769701 4.230427 4.838901 5.697232 5.924829 33 H 3.245652 3.817519 6.102002 4.693273 3.888716 34 H 2.642699 4.445464 5.187964 5.972849 4.134719 35 H 6.321394 4.870230 5.693606 4.863811 6.510946 36 H 5.984399 5.798427 4.302187 6.375505 6.461833 37 H 6.875088 4.677664 5.930525 5.330737 7.535809 38 H 3.770804 5.622407 5.056711 5.623465 3.250874 39 H 4.680245 7.217222 3.372224 7.354259 4.237608 40 H 4.581647 8.524825 2.163075 9.987069 5.829761 41 H 5.641571 9.388891 2.141564 9.781128 5.299656 42 H 1.081186 6.862536 4.882250 8.274469 3.152496 43 H 7.558056 1.079927 9.796977 2.941675 8.488651 44 H 3.135930 8.551839 5.751154 8.775401 1.080509 45 H 9.163359 2.726806 11.317340 2.162018 9.695087 46 H 7.455921 4.031230 8.803512 2.146726 7.219744 47 H 10.969764 5.068014 13.169674 3.406306 11.139776 48 H 9.611342 5.890366 11.100871 3.406729 9.087235 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805468 6.152681 8.075680 7.531703 8.391816 33 H 5.793265 4.972742 6.892845 6.217096 7.073959 34 H 7.003616 6.440636 8.236080 7.761944 8.569104 35 H 6.184235 4.662840 7.124718 5.846220 6.978720 36 H 7.651232 6.349716 8.708956 7.585302 8.679102 37 H 6.461407 5.534592 7.555058 6.775351 7.690682 38 H 6.962315 5.267866 7.825227 6.357892 7.561299 39 H 8.745055 6.945650 9.631570 8.025273 9.311009 40 H 11.157982 10.231112 12.393775 11.563096 12.578299 41 H 11.162392 9.422328 12.094467 10.502112 11.793587 42 H 9.288469 8.601766 10.444520 9.837336 10.692758 43 H 2.915976 4.304289 4.246652 5.302442 5.276822 44 H 9.947473 8.449342 10.720977 9.341956 10.443060 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399621 3.328942 0.000000 34 H 9.947816 2.561954 1.782522 0.000000 35 H 8.227301 3.061646 4.270109 4.699879 0.000000 36 H 9.963694 2.502274 4.748160 4.521657 1.777465 37 H 9.003281 2.488041 4.909278 4.831443 1.774747 38 H 8.741817 4.038729 2.568321 3.507204 3.450934 39 H 10.468001 4.301450 4.513823 4.670691 3.444673 40 H 13.943338 4.520775 6.127508 4.696194 6.453138 41 H 12.943785 5.786142 6.577151 6.217228 5.484374 42 H 12.001851 4.678402 3.636345 2.534594 6.707239 43 H 6.618872 5.166485 4.632381 5.207303 5.932830 44 H 11.474000 6.864976 4.778354 5.186518 7.124873 45 H 4.587330 6.825717 5.997483 7.007478 6.639660 46 H 4.600625 5.592873 4.469380 5.940876 3.822452 47 H 2.674412 8.950990 7.787408 9.076057 8.139440 48 H 2.673186 8.068165 6.702881 8.301880 6.074575 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801385 0.000000 39 H 3.096285 4.633121 2.389499 0.000000 40 H 4.974708 6.200469 5.988231 4.955803 0.000000 41 H 4.460773 6.230383 4.724364 2.501723 4.297704 42 H 6.205027 6.991425 4.582134 5.346073 4.212815 43 H 6.842649 5.654770 6.600749 8.272180 9.365794 44 H 7.148664 8.296916 3.767893 4.598411 6.605086 45 H 7.950925 6.661160 7.482244 9.248847 11.196941 46 H 5.533713 4.945317 4.346737 5.923820 9.469193 47 H 9.689206 8.460573 8.859429 10.691151 13.301586 48 H 7.840831 7.199075 6.450514 8.003920 11.903149 41 42 43 44 45 41 H 0.000000 42 H 6.127691 0.000000 43 H 10.431288 7.513836 0.000000 44 H 5.502432 4.168940 9.341234 0.000000 45 H 11.600561 9.311142 2.266868 10.393086 0.000000 46 H 8.400482 8.023844 4.774201 7.656103 4.295454 47 H 13.147586 11.272100 4.702545 11.668165 2.461194 48 H 10.446480 10.257097 6.322328 9.331803 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303418774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000762 -0.000003043 -0.000001890 2 9 0.000000487 -0.000002390 -0.000000116 3 9 -0.000000393 0.000001284 0.000000644 4 8 -0.000000347 0.000001412 0.000000660 5 7 -0.000000083 -0.000001024 0.000003149 6 7 0.000000089 -0.000000173 -0.000001513 7 7 -0.000000436 -0.000000060 0.000003968 8 7 -0.000000172 -0.000001175 0.000005422 9 7 -0.000000559 0.000002765 -0.000001115 10 6 -0.000000100 -0.000000029 0.000000324 11 6 0.000000082 -0.000000400 -0.000001595 12 6 0.000000160 -0.000001350 0.000001469 13 6 -0.000000257 0.000000297 0.000000356 14 6 -0.000000055 0.000001002 -0.000002764 15 6 0.000000477 -0.000001199 -0.000001806 16 6 0.000000355 -0.000000837 0.000000003 17 6 -0.000000331 0.000001907 0.000000866 18 6 0.000000241 -0.000001069 -0.000001689 19 6 0.000000098 -0.000000591 0.000000298 20 6 -0.000000450 0.000002272 0.000000702 21 6 0.000000479 -0.000002130 0.000003911 22 6 0.000000738 -0.000002881 -0.000001925 23 6 -0.000000238 0.000000966 0.000000659 24 6 0.000000236 -0.000000306 -0.000001588 25 6 -0.000000208 0.000000238 0.000005242 26 6 0.000000369 -0.000001151 -0.000002029 27 6 -0.000000227 0.000001347 -0.000001131 28 6 0.000000147 -0.000000387 -0.000001840 29 6 -0.000000426 0.000002126 -0.000000967 30 6 -0.000000215 0.000001281 -0.000001361 31 6 -0.000000222 0.000002110 -0.000001333 32 1 0.000000440 -0.000001439 -0.000001914 33 1 0.000000193 -0.000001436 0.000001607 34 1 0.000000495 -0.000002574 0.000001013 35 1 -0.000000271 0.000001998 -0.000002386 36 1 -0.000000115 0.000001474 -0.000002668 37 1 0.000000120 0.000000656 -0.000004026 38 1 -0.000000418 0.000001521 0.000001860 39 1 -0.000000671 0.000002889 0.000000837 40 1 0.000000321 -0.000001589 0.000000114 41 1 -0.000000813 0.000003474 0.000000997 42 1 0.000000439 -0.000003074 0.000003446 43 1 0.000000910 -0.000003733 -0.000002099 44 1 -0.000000625 0.000001058 0.000006218 45 1 0.000000650 -0.000002399 -0.000002465 46 1 -0.000000349 0.000001962 -0.000000758 47 1 0.000000362 -0.000000998 -0.000002227 48 1 -0.000000667 0.000003400 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000071 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= 1.18D-11 DEPred=-2.13D-12 R=-5.55D+00 Trust test=-5.55D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00263 0.00391 0.00470 0.00589 Eigenvalues --- 0.00773 0.00932 0.01255 0.01416 0.01469 Eigenvalues --- 0.01540 0.01808 0.01885 0.02089 0.02097 Eigenvalues --- 0.02125 0.02148 0.02154 0.02182 0.02188 Eigenvalues --- 0.02193 0.02198 0.02207 0.02213 0.02227 Eigenvalues --- 0.02238 0.02261 0.02272 0.02282 0.02303 Eigenvalues --- 0.02490 0.02497 0.02507 0.02800 0.04046 Eigenvalues --- 0.04879 0.05097 0.05255 0.05642 0.05668 Eigenvalues --- 0.05714 0.05807 0.06716 0.06855 0.06969 Eigenvalues --- 0.07700 0.08448 0.08630 0.09221 0.12387 Eigenvalues --- 0.14415 0.14967 0.15939 0.15951 0.15996 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16011 Eigenvalues --- 0.16025 0.16037 0.16140 0.16336 0.17140 Eigenvalues --- 0.17394 0.19292 0.20339 0.20897 0.22059 Eigenvalues --- 0.22498 0.22737 0.23382 0.23897 0.24073 Eigenvalues --- 0.24311 0.24421 0.24892 0.24948 0.24998 Eigenvalues --- 0.25310 0.25532 0.25968 0.26621 0.27695 Eigenvalues --- 0.28215 0.28711 0.29493 0.30657 0.31467 Eigenvalues --- 0.32599 0.33724 0.33915 0.34266 0.34546 Eigenvalues --- 0.34571 0.34581 0.34691 0.34909 0.35090 Eigenvalues --- 0.35474 0.35493 0.35529 0.35586 0.35649 Eigenvalues --- 0.35668 0.35725 0.35890 0.36115 0.36391 Eigenvalues --- 0.37053 0.39815 0.40507 0.41922 0.42611 Eigenvalues --- 0.42883 0.43355 0.44195 0.45803 0.45938 Eigenvalues --- 0.46729 0.46950 0.47238 0.47528 0.47641 Eigenvalues --- 0.47980 0.49150 0.49686 0.50334 0.52562 Eigenvalues --- 0.53012 0.53347 0.54814 0.56711 0.60616 Eigenvalues --- 0.65385 0.65925 1.30045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.15754750D-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= 1.24913910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-4.229150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758151 -1.550235 2.613103 2 9 0 -3.555628 -0.925021 1.740174 3 9 0 -6.938586 -0.986890 -1.491825 4 8 0 -0.783432 0.307242 -1.221432 5 7 0 -2.204329 2.004700 0.784745 6 7 0 1.569338 -1.036736 0.238603 7 7 0 -1.995089 2.742718 -0.324995 8 7 0 -3.830373 3.466202 0.764825 9 7 0 8.697214 0.779634 -1.731465 10 6 0 -1.506736 -0.179308 -0.116419 11 6 0 -0.867498 -1.537598 0.291254 12 6 0 -1.388201 0.834168 1.047314 13 6 0 -2.976249 -0.397463 -0.489806 14 6 0 -0.783603 -2.491060 -0.903357 15 6 0 0.498877 -1.349191 0.899711 16 6 0 -3.934662 -0.764728 0.452964 17 6 0 -3.420167 -0.237168 -1.803061 18 6 0 2.669316 -0.932476 1.066500 19 6 0 -5.270037 -0.968918 0.152522 20 6 0 -4.751875 -0.433015 -2.158313 21 6 0 -3.307253 2.438498 1.413047 22 6 0 2.416511 -1.173456 2.389558 23 6 0 -5.651677 -0.795626 -1.169291 24 6 0 3.974125 -0.574150 0.479266 25 6 0 -2.993990 3.608050 -0.292448 26 6 0 5.158276 -0.666322 1.223014 27 6 0 4.034612 -0.132225 -0.848695 28 6 0 6.375584 -0.316989 0.660457 29 6 0 5.247459 0.218117 -1.422655 30 6 0 6.421298 0.127394 -0.666606 31 6 0 7.681986 0.488666 -1.256344 32 1 0 -1.519279 -1.969143 1.058040 33 1 0 -0.343948 1.144533 1.132497 34 1 0 -1.719466 0.407377 1.993854 35 1 0 -0.125536 -2.073307 -1.665984 36 1 0 -1.773754 -2.651132 -1.336018 37 1 0 -0.383489 -3.455203 -0.582677 38 1 0 -1.026872 1.241984 -1.341446 39 1 0 -2.694967 0.040048 -2.559040 40 1 0 -5.980307 -1.249749 0.919888 41 1 0 -5.093341 -0.309597 -3.178852 42 1 0 -3.675368 1.985418 2.323086 43 1 0 3.095847 -1.143149 3.228501 44 1 0 -3.115487 4.364827 -1.054044 45 1 0 5.135494 -1.024636 2.246355 46 1 0 3.117819 -0.065035 -1.422306 47 1 0 7.289730 -0.391520 1.238427 48 1 0 5.291161 0.562286 -2.449852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445401 0.000000 3 F 8.741141 4.679107 0.000000 4 O 4.531044 4.239653 6.295539 0.000000 5 N 4.975615 3.364836 6.045294 2.987484 0.000000 6 N 2.561241 5.341580 8.682260 3.077906 4.877414 7 N 5.885762 4.489155 6.301558 2.864133 1.349064 8 N 7.045234 4.506621 5.880773 4.817478 2.186414 9 N 9.345174 12.848746 15.737099 9.506100 11.255032 10 C 3.802557 2.863736 5.661177 1.407464 2.463458 11 C 2.834409 3.114589 6.351437 2.387200 3.818184 12 C 3.569860 2.876203 6.369478 2.406368 1.450914 13 C 4.990258 2.363643 4.129355 2.416679 2.826788 14 C 3.953182 4.138219 6.363382 2.816321 5.007994 15 C 1.744521 4.162368 7.820905 2.981163 4.309190 16 C 5.225487 1.351396 3.585403 3.725987 3.282357 17 C 6.219727 3.611926 3.610848 2.754460 3.633315 18 C 2.534987 6.261296 9.942825 4.323540 5.697263 19 C 6.536929 2.337041 2.342703 4.862711 4.317485 20 C 7.373939 4.107466 2.352167 4.144185 4.592825 21 C 5.820449 3.388504 5.775650 4.225210 1.341412 22 C 1.715252 6.012476 10.130043 5.046915 5.833375 23 C 7.480765 3.588196 1.340427 4.991879 4.852247 24 C 3.981016 7.642655 11.096972 5.128700 6.702020 25 C 7.009186 4.999573 6.173477 4.079818 2.086778 26 C 4.698377 8.733070 12.401902 6.498233 7.844385 27 C 4.972926 8.058692 11.025204 4.852381 6.794038 28 C 6.073654 10.008220 13.503637 7.428504 8.889353 29 C 6.290333 9.423619 12.245673 6.034905 7.974561 30 C 6.755898 10.316938 13.431645 7.228298 8.946067 31 C 8.189581 11.715870 14.696729 8.467434 10.208018 32 H 2.789336 2.387931 6.069227 3.304451 4.041709 33 H 3.266281 3.868748 7.410754 2.536766 2.078902 34 H 3.217810 2.282790 6.429086 3.350262 2.061184 35 H 4.400578 4.968501 6.901325 2.509476 5.192071 36 H 4.818513 3.951897 5.428579 3.121833 5.134180 37 H 3.891691 4.675460 7.063173 3.837181 5.915728 38 H 5.159579 4.537279 6.319719 0.973349 2.547318 39 H 6.419041 4.489470 4.494647 2.348309 3.909154 40 H 6.954429 2.580191 2.608400 5.832408 4.986754 41 H 8.326217 5.190387 2.590312 4.773605 5.423326 42 H 5.678120 2.970653 5.834102 4.872697 2.128573 43 H 2.451379 6.819444 11.090344 6.079008 6.631196 44 H 7.964985 5.998656 6.591556 4.683001 3.127547 45 H 4.424013 8.706420 12.639573 6.988070 8.073796 46 H 4.904934 7.434766 10.098808 3.924117 6.122102 47 H 6.774502 10.870059 14.500128 8.468478 9.802288 48 H 7.116490 9.901216 12.364646 6.202801 8.290087 6 7 8 9 10 6 N 0.000000 7 N 5.225615 0.000000 8 N 7.050549 2.253753 0.000000 9 N 7.614919 10.961624 13.053335 0.000000 10 C 3.213013 2.969887 4.411987 10.375381 0.000000 11 C 2.488334 4.469041 5.834459 10.047123 1.555562 12 C 3.591843 2.427778 3.601612 10.461366 1.547727 13 C 4.647754 3.294021 4.151088 11.798179 1.531822 14 C 2.992568 5.403205 6.895985 10.063255 2.546838 15 C 1.296372 4.946058 6.476774 8.869483 2.534487 16 C 5.514886 4.082811 4.243690 12.912052 2.561590 17 C 5.450034 3.618736 4.525180 12.160179 2.551339 18 C 1.380665 6.099179 7.854001 6.862615 4.405220 19 C 6.840253 4.972881 4.702961 14.201794 3.854640 20 C 6.787299 4.587614 4.959616 13.510393 3.842477 21 C 6.102271 2.198889 1.322884 12.519865 3.526193 22 C 2.315815 6.493646 7.949198 7.761741 4.760264 23 C 7.360935 5.157844 5.022065 14.446044 4.320756 24 C 2.460671 6.876042 8.792961 5.387730 5.527257 25 C 6.532995 1.321992 1.355538 12.114246 4.072714 26 C 3.739885 8.073940 9.903711 4.831544 6.815691 27 C 2.842170 6.700511 8.798301 4.832249 5.589721 28 C 4.878114 8.966666 10.885081 3.509108 7.921708 29 C 4.226465 7.748094 9.886463 3.508772 6.890816 30 C 5.071105 8.819987 10.876276 2.595985 7.953017 31 C 6.475043 9.979677 12.061727 1.158054 9.283223 32 H 3.328726 4.933641 5.913553 10.941383 2.140799 33 H 3.036057 2.721166 4.204817 9.490945 2.159727 34 H 3.997825 3.302551 3.914442 11.069047 2.200615 35 H 2.752186 5.337376 7.093717 9.272782 2.809999 36 H 4.032613 5.492246 6.787120 11.025775 2.769229 37 H 3.215123 6.409202 7.848733 10.085273 3.494362 38 H 3.798609 2.054950 4.152486 9.742882 1.936758 39 H 5.212540 3.575642 4.906706 11.446120 2.725144 40 H 7.583315 5.776806 5.185216 15.052498 4.715147 41 H 7.523233 5.201951 5.603957 13.909018 4.717967 42 H 6.401986 3.226325 2.155210 13.075706 3.916656 43 H 3.358726 7.324270 8.676886 7.724873 5.770723 44 H 7.266045 2.101914 2.151016 12.363350 4.910844 45 H 4.092515 8.464633 10.136534 5.635982 7.100457 46 H 2.469942 5.935435 8.095094 5.651434 4.806756 47 H 5.842845 9.923487 11.779771 3.488964 8.902722 48 H 4.861752 7.896755 10.097983 3.487767 7.225391 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902281 3.059717 0.000000 15 C 1.507547 2.889620 3.861741 2.489914 0.000000 16 C 3.167171 3.064994 1.393648 3.840443 4.494157 17 C 3.548718 3.660777 1.395492 3.583430 4.888812 18 C 3.670999 4.425476 5.880539 4.269915 2.216366 19 C 4.441283 4.372691 2.449614 4.853853 5.829516 20 C 4.723226 4.816233 2.436807 4.643021 6.145021 21 C 4.797933 2.527923 3.431193 6.002922 5.394137 22 C 3.914102 4.506440 6.162367 4.777038 2.434717 23 C 5.056885 5.074131 2.788933 5.161721 6.512796 24 C 4.940130 5.573201 7.019830 5.312453 3.585361 25 C 5.598247 3.473894 4.010412 6.515993 6.180259 26 C 6.159322 6.718534 8.317243 6.569402 4.720258 27 C 5.225442 5.825432 7.025050 5.364912 4.127875 28 C 7.354484 7.858191 9.422652 7.643694 5.971463 29 C 6.588833 7.107196 8.299309 6.631969 5.513517 30 C 7.537655 8.026538 9.413853 7.669612 6.301486 31 C 8.921575 9.364534 10.722444 8.981624 7.721616 32 H 1.094993 2.806395 2.643627 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189932 2.642574 34 H 2.721695 1.089874 2.897558 4.203642 3.033764 35 H 2.160619 4.172496 3.509760 1.090490 2.738070 36 H 2.170086 4.239839 2.690928 1.092345 3.443600 37 H 2.162228 4.697342 4.010088 1.092016 2.722376 38 H 3.227567 2.450112 2.685731 3.766526 3.750318 39 H 3.735343 3.917149 2.133604 3.577863 4.908521 40 H 5.159346 5.044442 3.426075 5.645423 6.479978 41 H 5.604228 5.735568 3.423560 5.339523 6.999167 42 H 4.942076 2.860788 3.752232 6.229855 5.529008 43 H 4.948850 5.364144 7.159065 5.825740 3.494277 44 H 6.457701 4.456991 4.797620 7.243174 7.037811 45 H 6.334150 6.888501 8.583723 6.863438 4.839112 46 H 4.581209 5.216493 6.173956 4.623418 3.728227 47 H 8.291623 8.766146 10.410435 8.612434 6.866408 48 H 7.060613 7.544399 8.550613 6.972612 6.151366 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634538 6.767544 0.000000 19 C 1.383902 2.789585 7.991871 0.000000 20 C 2.756200 1.392122 8.106970 2.428094 0.000000 21 C 3.402361 4.185127 6.870439 4.129398 4.804907 22 C 6.652432 7.247173 1.368380 8.008070 8.521569 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911127 7.745846 1.475048 9.258354 9.117006 25 C 4.534501 4.153225 7.384860 5.130987 4.785585 26 C 9.126017 9.106645 2.508038 10.487479 10.473724 27 C 8.099612 7.516353 2.484433 9.395689 8.888640 28 C 10.322049 10.101091 3.778904 11.674909 11.479515 29 C 9.423125 8.687908 3.763851 10.700839 10.047480 30 C 10.454436 9.913570 4.266655 11.771158 11.286232 31 C 11.808440 11.139280 5.704570 13.109705 12.500558 32 H 2.766009 3.846949 4.314983 3.986050 4.811890 33 H 4.123139 4.470987 3.660339 5.449163 5.722578 34 H 2.941984 4.210035 4.681517 4.229805 5.209823 35 H 4.551018 3.774228 4.071752 5.567094 4.933149 36 H 3.380606 2.959059 5.335423 4.155669 3.803343 37 H 4.574061 4.589826 4.289937 5.531770 5.540672 38 H 3.962581 2.851112 4.918159 5.012432 4.165158 39 H 3.355098 1.083637 6.547204 3.873186 2.148312 40 H 2.153584 3.872220 8.656682 1.082682 3.413417 41 H 3.839240 2.167384 8.869602 3.400585 1.083204 42 H 3.335850 4.693624 7.095642 3.997801 5.204865 43 H 7.568017 8.282262 2.213721 8.915157 9.545093 44 H 5.408739 4.672495 8.125396 5.877646 5.188108 45 H 9.249407 9.498275 2.735431 10.614250 10.840257 46 H 7.331009 6.551326 2.673530 8.582145 7.912597 47 H 11.258030 11.134468 4.655150 12.619839 12.511588 48 H 9.762332 8.771814 4.633909 10.984345 10.096445 21 22 23 24 25 21 C 0.000000 22 C 6.838220 0.000000 23 C 4.756506 8.826314 0.000000 24 C 7.935140 2.536641 9.768462 0.000000 25 C 2.091578 7.702563 5.217713 8.163392 0.000000 26 C 9.018935 3.022464 11.072259 1.401382 9.328790 27 C 8.101053 3.766789 9.714272 1.400870 7.981248 28 C 10.095367 4.404269 12.175060 2.421976 10.203082 29 C 9.281939 4.948102 10.949111 2.422059 8.982789 30 C 10.213268 5.202948 12.118638 2.791745 10.045029 31 C 11.475664 6.616683 13.395655 4.229676 11.164055 32 H 4.769714 4.230426 4.838890 5.697233 5.924835 33 H 3.245648 3.817514 6.102002 4.693222 3.888715 34 H 2.642698 4.445438 5.187966 5.972801 4.134719 35 H 6.321403 4.870231 5.693629 4.863824 6.510949 36 H 5.984422 5.798427 4.302207 6.375517 6.461840 37 H 6.875101 4.677665 5.930537 5.330758 7.535814 38 H 3.770811 5.622422 5.056710 5.623460 3.250880 39 H 4.680271 7.217231 3.372224 7.354272 4.237629 40 H 4.581658 8.524805 2.163075 9.987056 5.829757 41 H 5.641601 9.388893 2.141564 9.781142 5.299676 42 H 1.081185 6.862499 4.882284 8.274407 3.152496 43 H 7.558026 1.079927 9.796966 2.941670 8.488645 44 H 3.135930 8.551841 5.751158 8.775370 1.080509 45 H 9.163387 2.726816 11.317338 2.162018 9.695144 46 H 7.455766 4.031221 8.803513 2.146726 7.219580 47 H 10.969756 5.068017 13.169679 3.406306 11.139795 48 H 9.611185 5.890357 11.100877 3.406729 9.087068 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805461 6.152691 8.075676 7.531713 8.391819 33 H 5.793259 4.972627 6.892821 6.216983 7.073888 34 H 7.003596 6.440549 8.236048 7.761855 8.569041 35 H 6.184220 4.662895 7.124713 5.846273 6.978744 36 H 7.651219 6.349763 8.708952 7.585349 8.679124 37 H 6.461388 5.534669 7.555054 6.775428 7.690720 38 H 6.962337 5.267815 7.825240 6.357840 7.561280 39 H 8.745073 6.945659 9.631590 8.025285 9.311026 40 H 11.157970 10.231097 12.393764 11.563082 12.578286 41 H 11.162407 9.422347 12.094486 10.502136 11.793610 42 H 9.288442 8.601651 10.444475 9.837214 10.692669 43 H 2.915983 4.304274 4.246653 5.302427 5.276813 44 H 9.947492 8.449234 10.720977 9.341838 10.442998 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801045 0.000000 33 H 8.399544 3.328952 0.000000 34 H 9.947749 2.561966 1.782522 0.000000 35 H 8.227327 3.061646 4.270093 4.699875 0.000000 36 H 9.963719 2.502275 4.748155 4.521667 1.777465 37 H 9.003323 2.488040 4.909272 4.831446 1.774747 38 H 8.741793 4.038729 2.568322 3.507205 3.450926 39 H 10.468019 4.301437 4.513826 4.670694 3.444676 40 H 13.943326 4.520772 6.127506 4.696194 6.453164 41 H 12.943812 5.786127 6.577154 6.217232 5.484390 42 H 12.001754 4.678420 3.636338 2.534593 6.707253 43 H 6.618861 5.166484 4.632377 5.207276 5.932831 44 H 11.473926 6.864980 4.778355 5.186518 7.124876 45 H 4.587331 6.825701 5.997521 7.007488 6.639619 46 H 4.600626 5.592890 4.469217 5.940761 3.822549 47 H 2.674411 8.950982 7.787408 9.076041 8.139421 48 H 2.673186 8.068180 6.702737 8.301772 6.074653 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964115 4.801378 0.000000 39 H 3.096266 4.633111 2.389503 0.000000 40 H 4.974743 6.200492 5.988229 4.955803 0.000000 41 H 4.460771 6.230383 4.724366 2.501723 4.297704 42 H 6.205060 6.991443 4.582142 5.346102 4.212839 43 H 6.842650 5.654772 6.600765 8.272189 9.365769 44 H 7.148666 8.296919 3.767899 4.598431 6.605079 45 H 7.950886 6.661100 7.482288 9.248864 11.196929 46 H 5.533789 4.945439 4.346642 5.923823 9.469177 47 H 9.689188 8.460548 8.859456 10.691173 13.301576 48 H 7.840899 7.199181 6.450434 8.003930 11.903135 41 42 43 44 45 41 H 0.000000 42 H 6.127728 0.000000 43 H 10.431289 7.513792 0.000000 44 H 5.502450 4.168940 9.341234 0.000000 45 H 11.600570 9.311155 2.266895 10.393153 0.000000 46 H 8.400501 8.023697 4.774182 7.655939 4.295453 47 H 13.147605 11.272076 4.702552 11.668196 2.461197 48 H 10.446507 10.256944 6.322310 9.331631 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617346 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6312149733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 0.000004 0.000003 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 939. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3072 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2409 910. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000772 -0.000003435 -0.000002148 2 9 0.000000547 -0.000002461 -0.000000156 3 9 -0.000000252 0.000001282 0.000000687 4 8 -0.000000234 0.000001516 0.000000630 5 7 -0.000000015 -0.000001326 0.000002952 6 7 0.000000209 -0.000000120 -0.000001536 7 7 -0.000000109 0.000000468 0.000004006 8 7 0.000000059 -0.000001230 0.000005257 9 7 -0.000000442 0.000002746 -0.000001199 10 6 0.000000011 0.000000099 0.000000273 11 6 0.000000263 -0.000000462 -0.000001444 12 6 0.000000265 -0.000001388 0.000001509 13 6 -0.000000007 0.000000386 0.000000289 14 6 -0.000000013 0.000000948 -0.000002734 15 6 0.000000203 -0.000000903 -0.000001518 16 6 0.000000004 -0.000000875 0.000000361 17 6 -0.000000514 0.000001916 0.000000551 18 6 0.000000408 -0.000001279 -0.000001797 19 6 0.000000137 -0.000000614 0.000000274 20 6 -0.000000592 0.000002235 0.000000831 21 6 0.000000060 -0.000001949 0.000004026 22 6 0.000000649 -0.000002526 -0.000001936 23 6 -0.000000218 0.000000989 0.000000475 24 6 0.000000090 -0.000000318 -0.000001629 25 6 -0.000000518 -0.000000054 0.000005243 26 6 0.000000430 -0.000001062 -0.000002033 27 6 -0.000000187 0.000001280 -0.000001104 28 6 0.000000162 -0.000000339 -0.000001910 29 6 -0.000000314 0.000002096 -0.000000881 30 6 -0.000000133 0.000001297 -0.000001467 31 6 -0.000000544 0.000002049 -0.000001136 32 1 0.000000402 -0.000001374 -0.000001867 33 1 0.000000248 -0.000001488 0.000001598 34 1 0.000000468 -0.000002612 0.000001048 35 1 -0.000000269 0.000002013 -0.000002388 36 1 -0.000000171 0.000001495 -0.000002706 37 1 0.000000071 0.000000657 -0.000004002 38 1 -0.000000523 0.000001536 0.000001916 39 1 -0.000000635 0.000002936 0.000000861 40 1 0.000000323 -0.000001602 0.000000095 41 1 -0.000000774 0.000003480 0.000001042 42 1 0.000000404 -0.000003179 0.000003485 43 1 0.000000899 -0.000003758 -0.000002063 44 1 -0.000000575 0.000001006 0.000006250 45 1 0.000000662 -0.000002367 -0.000002445 46 1 -0.000000353 0.000001937 -0.000000770 47 1 0.000000324 -0.000000992 -0.000002231 48 1 -0.000000679 0.000003344 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001716 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 0.000000062 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= 3.96D-11 DEPred=-4.23D-11 R=-9.35D-01 Trust test=-9.35D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00271 0.00327 0.00452 0.00565 Eigenvalues --- 0.00767 0.00940 0.01271 0.01415 0.01478 Eigenvalues --- 0.01548 0.01806 0.01883 0.02089 0.02098 Eigenvalues --- 0.02144 0.02149 0.02156 0.02182 0.02188 Eigenvalues --- 0.02197 0.02202 0.02208 0.02213 0.02234 Eigenvalues --- 0.02241 0.02262 0.02273 0.02282 0.02302 Eigenvalues --- 0.02474 0.02502 0.02554 0.02807 0.04046 Eigenvalues --- 0.04887 0.05114 0.05262 0.05640 0.05675 Eigenvalues --- 0.05715 0.05808 0.06731 0.06925 0.07157 Eigenvalues --- 0.07731 0.08476 0.08649 0.09213 0.12411 Eigenvalues --- 0.14539 0.15066 0.15901 0.15951 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16021 0.16030 0.16104 0.16322 0.17148 Eigenvalues --- 0.17419 0.19468 0.20326 0.21009 0.22065 Eigenvalues --- 0.22498 0.22735 0.23388 0.23923 0.24061 Eigenvalues --- 0.24324 0.24355 0.24901 0.24994 0.25015 Eigenvalues --- 0.25312 0.25594 0.25978 0.26626 0.27702 Eigenvalues --- 0.28351 0.28781 0.29532 0.30630 0.31579 Eigenvalues --- 0.32606 0.33771 0.33908 0.34255 0.34558 Eigenvalues --- 0.34568 0.34579 0.34714 0.34914 0.35156 Eigenvalues --- 0.35475 0.35494 0.35550 0.35579 0.35648 Eigenvalues --- 0.35672 0.35740 0.35897 0.36114 0.36375 Eigenvalues --- 0.37115 0.39817 0.40571 0.41925 0.42601 Eigenvalues --- 0.43037 0.43397 0.44383 0.45816 0.46022 Eigenvalues --- 0.46749 0.46845 0.47294 0.47538 0.47631 Eigenvalues --- 0.48030 0.49230 0.49766 0.50321 0.52524 Eigenvalues --- 0.52974 0.53325 0.54820 0.56686 0.60641 Eigenvalues --- 0.65320 0.65533 1.29922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.25752511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54887 0.45113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61520 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 -0.00000 0.00000 -0.00000 2.09782 A4 1.91337 0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 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0.00000 -0.00405 D25 3.13233 0.00000 -0.00000 0.00000 0.00000 3.13233 D26 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D27 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92923 -0.00000 -0.00001 0.00000 -0.00001 -0.92924 D31 1.22420 -0.00000 -0.00001 0.00000 -0.00001 1.22419 D32 -3.00949 -0.00000 -0.00001 0.00000 -0.00001 -3.00950 D33 -2.99532 -0.00000 -0.00001 0.00000 -0.00001 -2.99532 D34 -0.84189 -0.00000 -0.00001 0.00000 -0.00001 -0.84189 D35 1.20761 -0.00000 -0.00001 0.00000 -0.00001 1.20760 D36 1.16471 -0.00000 -0.00001 0.00000 -0.00001 1.16470 D37 -2.96504 -0.00000 -0.00001 0.00000 -0.00001 -2.96505 D38 -0.91555 -0.00000 -0.00001 0.00000 -0.00001 -0.91555 D39 1.29046 -0.00000 -0.00000 -0.00000 -0.00000 1.29046 D40 -0.78996 -0.00000 -0.00000 -0.00000 -0.00000 -0.78996 D41 -2.90126 -0.00000 -0.00000 -0.00000 -0.00000 -2.90126 D42 -2.94496 0.00000 0.00000 0.00000 0.00000 -2.94496 D43 1.25780 0.00000 0.00000 -0.00000 -0.00000 1.25780 D44 -0.85350 0.00000 -0.00000 -0.00000 -0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 -0.00000 -0.00000 -0.83213 D46 -2.91256 -0.00000 0.00000 -0.00000 -0.00000 -2.91256 D47 1.25933 -0.00000 -0.00000 -0.00000 -0.00000 1.25933 D48 -3.04281 0.00000 -0.00000 0.00000 -0.00000 -3.04281 D49 0.09998 0.00000 -0.00000 0.00000 -0.00000 0.09997 D50 1.18203 -0.00000 -0.00000 0.00000 -0.00000 1.18203 D51 -1.95837 -0.00000 -0.00000 0.00000 -0.00000 -1.95837 D52 -0.93679 -0.00000 -0.00000 0.00000 -0.00000 -0.93679 D53 2.20600 -0.00000 -0.00000 0.00000 -0.00000 2.20600 D54 1.10601 0.00000 -0.00000 0.00000 0.00000 1.10602 D55 -0.99515 0.00000 -0.00000 0.00000 0.00000 -0.99515 D56 -3.08743 0.00000 -0.00000 0.00000 0.00000 -3.08742 D57 -1.06321 -0.00000 -0.00000 0.00000 0.00000 -1.06321 D58 3.11881 -0.00000 -0.00000 0.00000 0.00000 3.11881 D59 1.02653 -0.00000 -0.00000 0.00000 0.00000 1.02653 D60 -3.12899 -0.00000 -0.00000 0.00000 0.00000 -3.12899 D61 1.05303 -0.00000 -0.00000 0.00000 0.00000 1.05303 D62 -1.03924 -0.00000 -0.00000 0.00000 0.00000 -1.03924 D63 1.86191 -0.00000 -0.00000 0.00001 0.00000 1.86191 D64 -1.28311 -0.00000 -0.00001 0.00000 -0.00000 -1.28312 D65 -2.25654 0.00000 -0.00000 0.00001 0.00000 -2.25654 D66 0.88162 -0.00000 -0.00001 0.00000 -0.00000 0.88162 D67 -0.17298 0.00000 -0.00000 0.00001 0.00000 -0.17298 D68 2.96518 -0.00000 -0.00001 0.00000 -0.00000 2.96518 D69 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D71 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D72 -0.00233 0.00000 0.00000 -0.00000 0.00000 -0.00233 D73 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D74 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13277 -0.00000 -0.00000 -0.00000 -0.00000 -3.13277 D77 3.13594 0.00000 -0.00000 0.00000 0.00000 3.13594 D78 -0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13698 -0.00000 -0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13967 -0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00699 0.00000 -0.00000 0.00000 0.00000 -0.00699 D85 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12666 -0.00000 -0.00000 -0.00000 -0.00000 -3.12667 D87 3.13890 0.00000 0.00000 0.00000 0.00001 3.13891 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95723 -0.00000 -0.00004 -0.00001 -0.00004 -2.95727 D90 0.18444 -0.00000 -0.00004 -0.00001 -0.00004 0.18439 D91 0.19250 -0.00000 -0.00004 -0.00000 -0.00004 0.19245 D92 -2.94903 -0.00000 -0.00004 -0.00000 -0.00004 -2.94907 D93 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D94 -0.00141 0.00000 -0.00000 0.00000 -0.00000 -0.00141 D95 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D96 3.13855 0.00000 -0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 -0.00000 0.00000 3.14004 D98 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 -0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13349 -0.00000 -0.00000 0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 -0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 -0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 0.00000 -0.00000 -0.00000 -0.00000 -3.12063 D105 3.13520 0.00000 0.00000 -0.00000 0.00000 3.13520 D106 -0.00350 0.00000 0.00000 -0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 -0.00000 0.00000 -0.00000 -3.13948 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.325656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758155 -1.550237 2.613102 2 9 0 -3.555633 -0.925037 1.740167 3 9 0 -6.938578 -0.986892 -1.491845 4 8 0 -0.783429 0.307259 -1.221420 5 7 0 -2.204340 2.004699 0.784761 6 7 0 1.569340 -1.036730 0.238604 7 7 0 -1.995097 2.742725 -0.324973 8 7 0 -3.830390 3.466195 0.764841 9 7 0 8.697219 0.779608 -1.731481 10 6 0 -1.506736 -0.179301 -0.116413 11 6 0 -0.867496 -1.537591 0.291255 12 6 0 -1.388209 0.834169 1.047327 13 6 0 -2.976248 -0.397458 -0.489807 14 6 0 -0.783600 -2.491048 -0.903359 15 6 0 0.498879 -1.349184 0.899712 16 6 0 -3.934663 -0.764735 0.452957 17 6 0 -3.420162 -0.237153 -1.803063 18 6 0 2.669319 -0.932472 1.066500 19 6 0 -5.270035 -0.968927 0.152508 20 6 0 -4.751867 -0.433003 -2.158321 21 6 0 -3.307270 2.438488 1.413059 22 6 0 2.416514 -1.173455 2.389557 23 6 0 -5.651671 -0.795626 -1.169305 24 6 0 3.974128 -0.574151 0.479263 25 6 0 -2.994002 3.608052 -0.292427 26 6 0 5.158275 -0.666279 1.223024 27 6 0 4.034621 -0.132274 -0.848714 28 6 0 6.375583 -0.316954 0.660464 29 6 0 5.247468 0.218061 -1.422677 30 6 0 6.421302 0.127381 -0.666615 31 6 0 7.681991 0.488646 -1.256357 32 1 0 -1.519276 -1.969140 1.058040 33 1 0 -0.343958 1.144536 1.132517 34 1 0 -1.719478 0.407370 1.993863 35 1 0 -0.125533 -2.073293 -1.665984 36 1 0 -1.773751 -2.651119 -1.336021 37 1 0 -0.383486 -3.455193 -0.582683 38 1 0 -1.026873 1.242001 -1.341429 39 1 0 -2.694959 0.040072 -2.559037 40 1 0 -5.980307 -1.249768 0.919869 41 1 0 -5.093330 -0.309577 -3.178860 42 1 0 -3.675389 1.985401 2.323094 43 1 0 3.095851 -1.143154 3.228500 44 1 0 -3.115498 4.364833 -1.054019 45 1 0 5.135489 -1.024552 2.246379 46 1 0 3.117831 -0.065117 -1.422334 47 1 0 7.289725 -0.391451 1.238444 48 1 0 5.291174 0.562191 -2.449886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445409 0.000000 3 F 8.741147 4.679107 0.000000 4 O 4.531041 4.239653 6.295540 0.000000 5 N 4.975618 3.364839 6.045292 2.987483 0.000000 6 N 2.561240 5.341583 8.682259 3.077905 4.877422 7 N 5.885762 4.489159 6.301559 2.864131 1.349064 8 N 7.045240 4.506625 5.880770 4.817476 2.186414 9 N 9.345176 12.848756 15.737093 9.506101 11.255058 10 C 3.802558 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114586 6.351437 2.387200 3.818183 12 C 3.569863 2.876205 6.369478 2.406367 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826786 14 C 3.953181 4.138210 6.363376 2.816325 5.007993 15 C 1.744521 4.162370 7.820906 2.981160 4.309193 16 C 5.225494 1.351396 3.585403 3.725987 3.282358 17 C 6.219729 3.611926 3.610848 2.754461 3.633312 18 C 2.534987 6.261302 9.942825 4.323538 5.697272 19 C 6.536935 2.337041 2.342702 4.862712 4.317486 20 C 7.373943 4.107466 2.352167 4.144186 4.592822 21 C 5.820456 3.388508 5.775647 4.225209 1.341412 22 C 1.715252 6.012484 10.130047 5.046911 5.833381 23 C 7.480770 3.588196 1.340427 4.991879 4.852246 24 C 3.981016 7.642663 11.096971 5.128699 6.702034 25 C 7.009189 4.999576 6.173475 4.079816 2.086778 26 C 4.698377 8.733073 12.401901 6.498224 7.844380 27 C 4.972928 8.058705 11.025202 4.852391 6.794080 28 C 6.073654 10.008225 13.503634 7.428498 8.889353 29 C 6.290335 9.423632 12.245669 6.034913 7.974604 30 C 6.755899 10.316947 13.431642 7.228299 8.946090 31 C 8.189582 11.715880 14.696724 8.467435 10.208042 32 H 2.789336 2.387927 6.069230 3.304451 4.041706 33 H 3.266280 3.868750 7.410754 2.536766 2.078903 34 H 3.217817 2.282791 6.429085 3.350262 2.061184 35 H 4.400577 4.968495 6.901317 2.509481 5.192072 36 H 4.818513 3.951885 5.428570 3.121838 5.134176 37 H 3.891689 4.675449 7.063166 3.837184 5.915727 38 H 5.159577 4.537280 6.319719 0.973349 2.547317 39 H 6.419042 4.489470 4.494647 2.348309 3.909150 40 H 6.954437 2.580191 2.608400 5.832409 4.986756 41 H 8.326220 5.190388 2.590312 4.773605 5.423322 42 H 5.678129 2.970656 5.834097 4.872696 2.128573 43 H 2.451378 6.819454 11.090349 6.079005 6.631204 44 H 7.964987 5.998659 6.591555 4.682998 3.127547 45 H 4.424012 8.706420 12.639575 6.988057 8.073772 46 H 4.904936 7.434783 10.098805 3.924138 6.122166 47 H 6.774502 10.870061 14.500126 8.468468 9.802278 48 H 7.116492 9.901232 12.364641 6.202816 8.290146 6 7 8 9 10 6 N 0.000000 7 N 5.225620 0.000000 8 N 7.050556 2.253753 0.000000 9 N 7.614918 10.961647 13.053366 0.000000 10 C 3.213015 2.969887 4.411985 10.375387 0.000000 11 C 2.488334 4.469041 5.834458 10.047121 1.555562 12 C 3.591851 2.427778 3.601612 10.461387 1.547727 13 C 4.647754 3.294021 4.151086 11.798181 1.531822 14 C 2.992566 5.403206 6.895982 10.063246 2.546839 15 C 1.296372 4.946058 6.476777 8.869482 2.534488 16 C 5.514887 4.082813 4.243691 12.912056 2.561590 17 C 5.450033 3.618733 4.525174 12.160174 2.551339 18 C 1.380664 6.099184 7.854011 6.862615 4.405223 19 C 6.840254 4.972884 4.702961 14.201795 3.854640 20 C 6.787297 4.587613 4.959611 13.510386 3.842477 21 C 6.102279 2.198889 1.322884 12.519895 3.526192 22 C 2.315815 6.493647 7.949206 7.761744 4.760265 23 C 7.360934 5.157845 5.022062 14.446040 4.320756 24 C 2.460670 6.876053 8.792977 5.387731 5.527260 25 C 6.533000 1.321992 1.355537 12.114274 4.072712 26 C 3.739888 8.073928 9.903704 4.831544 6.815688 27 C 2.842166 6.700553 8.798348 4.832249 5.589732 28 C 4.878116 8.966660 10.885081 3.509109 7.921707 29 C 4.226462 7.748137 9.886511 3.508771 6.890827 30 C 5.071105 8.820006 10.876301 2.595985 7.953022 31 C 6.475043 9.979698 12.061756 1.158054 9.283228 32 H 3.328726 4.933639 5.913550 10.941381 2.140798 33 H 3.036068 2.721166 4.204818 9.490972 2.159727 34 H 3.997835 3.302551 3.914442 11.069071 2.200615 35 H 2.752184 5.337379 7.093716 9.272771 2.810000 36 H 4.032612 5.492246 6.787114 11.025765 2.769229 37 H 3.215122 6.409203 7.848731 10.085261 3.494362 38 H 3.798610 2.054949 4.152484 9.742890 1.936758 39 H 5.212537 3.575638 4.906698 11.446112 2.725144 40 H 7.583316 5.776809 5.185218 15.052501 4.715148 41 H 7.523230 5.201949 5.603949 13.909007 4.717967 42 H 6.401996 3.226325 2.155210 13.075739 3.916654 43 H 3.358726 7.324273 8.676896 7.724878 5.770725 44 H 7.266049 2.101914 2.151016 12.363376 4.910842 45 H 4.092521 8.464602 10.136506 5.635981 7.100450 46 H 2.469934 5.935504 8.095164 5.651433 4.806776 47 H 5.842848 9.923470 11.779758 3.488965 8.902717 48 H 4.861746 7.896818 10.098051 3.487767 7.225406 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902281 3.059714 0.000000 15 C 1.507547 2.889623 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840436 4.494159 17 C 3.548719 3.660776 1.395492 3.583430 4.888812 18 C 3.670999 4.425486 5.880540 4.269913 2.216366 19 C 4.441281 4.372691 2.449614 4.853845 5.829518 20 C 4.723227 4.816232 2.436807 4.643019 6.145021 21 C 4.797932 2.527923 3.431190 6.002919 5.394141 22 C 3.914102 4.506446 6.162369 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161715 6.512797 24 C 4.940130 5.573215 7.019832 5.312449 3.585361 25 C 5.598246 3.473894 4.010410 6.515992 6.180260 26 C 6.159325 6.718531 8.317241 6.569411 4.720261 27 C 5.225437 5.825467 7.025056 5.364891 4.127873 28 C 7.354486 7.858194 9.422650 7.643699 5.971465 29 C 6.588829 7.107230 8.299314 6.631949 5.513515 30 C 7.537654 8.026557 9.413854 7.669604 6.301486 31 C 8.921573 9.364554 10.722445 8.981616 7.721616 32 H 1.094993 2.806391 2.643630 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189934 2.642577 34 H 2.721695 1.089874 2.897557 4.203641 3.033770 35 H 2.160619 4.172499 3.509757 1.090490 2.738069 36 H 2.170086 4.239838 2.690923 1.092345 3.443600 37 H 2.162228 4.697342 4.010085 1.092016 2.722376 38 H 3.227567 2.450112 2.685730 3.766529 3.750316 39 H 3.735345 3.917148 2.133604 3.577867 4.908521 40 H 5.159344 5.044442 3.426075 5.645414 6.479980 41 H 5.604230 5.735567 3.423560 5.339522 6.999166 42 H 4.942075 2.860788 3.752229 6.229851 5.529013 43 H 4.948849 5.364151 7.159068 5.825738 3.494277 44 H 6.457700 4.456991 4.797618 7.243173 7.037811 45 H 6.334158 6.888484 8.583719 6.863460 4.839117 46 H 4.581201 5.216545 6.173966 4.623380 3.728222 47 H 8.291626 8.766140 10.410432 8.612446 6.866410 48 H 7.060607 7.544444 8.550620 6.972582 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634542 6.767543 0.000000 19 C 1.383902 2.789585 7.991875 0.000000 20 C 2.756200 1.392123 8.106969 2.428094 0.000000 21 C 3.402360 4.185122 6.870451 4.129397 4.804902 22 C 6.652438 7.247173 1.368380 8.008075 8.521570 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911130 7.745844 1.475048 9.258357 9.117004 25 C 4.534501 4.153220 7.384867 5.130988 4.785580 26 C 9.126018 9.106641 2.508039 10.487480 10.473720 27 C 8.099619 7.516353 2.484433 9.395693 8.888637 28 C 10.322051 10.101086 3.778904 11.674909 11.479510 29 C 9.423132 8.687906 3.763852 10.700842 10.047475 30 C 10.454440 9.913566 4.266656 11.771160 11.286227 31 C 11.808444 11.139276 5.704570 13.109706 12.500552 32 H 2.766010 3.846953 4.314983 3.986051 4.811895 33 H 4.123139 4.470986 3.660350 5.449163 5.722578 34 H 2.941983 4.210033 4.681530 4.229804 5.209821 35 H 4.551012 3.774226 4.071749 5.567086 4.933145 36 H 3.380596 2.959059 5.335422 4.155658 3.803339 37 H 4.574054 4.589826 4.289935 5.531761 5.540669 38 H 3.962581 2.851110 4.918159 5.012432 4.165157 39 H 3.355098 1.083637 6.547201 3.873186 2.148312 40 H 2.153584 3.872220 8.656686 1.082682 3.413417 41 H 3.839240 2.167384 8.869600 3.400585 1.083204 42 H 3.335848 4.693618 7.095656 3.997799 5.204859 43 H 7.568023 8.282263 2.213721 8.915163 9.545095 44 H 5.408740 4.672490 8.125402 5.877647 5.188103 45 H 9.249407 9.498271 2.735432 10.614251 10.840255 46 H 7.331020 6.551328 2.673530 8.582151 7.912596 47 H 11.258029 11.134462 4.655150 12.619838 12.511582 48 H 9.762341 8.771813 4.633909 10.984349 10.096440 21 22 23 24 25 21 C 0.000000 22 C 6.838230 0.000000 23 C 4.756503 8.826318 0.000000 24 C 7.935157 2.536642 9.768462 0.000000 25 C 2.091578 7.702567 5.217711 8.163404 0.000000 26 C 9.018932 3.022462 11.072258 1.401382 9.328779 27 C 8.101098 3.766793 9.714271 1.400870 7.981293 28 C 10.095370 4.404269 12.175058 2.421977 10.203078 29 C 9.281984 4.948105 10.949110 2.422059 8.982836 30 C 10.213294 5.202950 12.118635 2.791746 10.045051 31 C 11.475693 6.616685 13.395652 4.229676 11.164080 32 H 4.769711 4.230426 4.838893 5.697233 5.924833 33 H 3.245648 3.817518 6.102002 4.693239 3.888716 34 H 2.642698 4.445449 5.187965 5.972817 4.134719 35 H 6.321403 4.870229 5.693622 4.863819 6.510950 36 H 5.984415 5.798427 4.302199 6.375513 6.461836 37 H 6.875098 4.677664 5.930531 5.330753 7.535813 38 H 3.770809 5.622420 5.056709 5.623463 3.250878 39 H 4.680264 7.217229 3.372224 7.354268 4.237621 40 H 4.581659 8.524812 2.163075 9.987060 5.829759 41 H 5.641595 9.388893 2.141564 9.781138 5.299669 42 H 1.081185 6.862512 4.882280 8.274426 3.152496 43 H 7.558038 1.079927 9.796970 2.941673 8.488651 44 H 3.135930 8.551843 5.751157 8.775381 1.080509 45 H 9.163365 2.726811 11.317338 2.162018 9.695112 46 H 7.455831 4.031226 8.803513 2.146726 7.219652 47 H 10.969747 5.068015 13.169676 3.406306 11.139778 48 H 9.611248 5.890361 11.100875 3.406729 9.087137 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152687 8.075679 7.531708 8.391818 33 H 5.793255 4.972672 6.892824 6.217026 7.073912 34 H 7.003599 6.440583 8.236055 7.761889 8.569063 35 H 6.184228 4.662871 7.124717 5.846250 6.978735 36 H 7.651227 6.349742 8.708957 7.585329 8.679116 37 H 6.461403 5.534639 7.555063 6.775399 7.690710 38 H 6.962327 5.267838 7.825233 6.357862 7.561287 39 H 8.745067 6.945657 9.631583 8.025282 9.311020 40 H 11.157973 10.231102 12.393767 11.563087 12.578290 41 H 11.162402 9.422341 12.094479 10.502128 11.793602 42 H 9.288443 8.601695 10.444482 9.837259 10.692697 43 H 2.915979 4.304281 4.246652 5.302434 5.276817 44 H 9.947478 8.449279 10.720970 9.341886 10.443018 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399570 3.328948 0.000000 34 H 9.947771 2.561961 1.782522 0.000000 35 H 8.227317 3.061646 4.270099 4.699876 0.000000 36 H 9.963710 2.502275 4.748156 4.521663 1.777465 37 H 9.003312 2.488040 4.909274 4.831444 1.774747 38 H 8.741802 4.038729 2.568322 3.507204 3.450931 39 H 10.468012 4.301442 4.513825 4.670692 3.444678 40 H 13.943329 4.520772 6.127507 4.696193 6.453155 41 H 12.943802 5.786132 6.577153 6.217230 5.484387 42 H 12.001784 4.678416 3.636338 2.534593 6.707251 43 H 6.618866 5.166484 4.632382 5.207288 5.932828 44 H 11.473950 6.864978 4.778356 5.186518 7.124876 45 H 4.587330 6.825709 5.997498 7.007478 6.639639 46 H 4.600625 5.592882 4.469285 5.940809 3.822505 47 H 2.674411 8.950986 7.787400 9.076041 8.139432 48 H 2.673186 8.068173 6.702795 8.301815 6.074619 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964119 4.801382 0.000000 39 H 3.096272 4.633115 2.389500 0.000000 40 H 4.974730 6.200481 5.988229 4.955803 0.000000 41 H 4.460771 6.230382 4.724364 2.501723 4.297704 42 H 6.205052 6.991439 4.582140 5.346096 4.212838 43 H 6.842649 5.654770 6.600763 8.272188 9.365778 44 H 7.148664 8.296918 3.767896 4.598423 6.605082 45 H 7.950907 6.661134 7.482268 9.248858 11.196932 46 H 5.533754 4.945387 4.346686 5.923824 9.469183 47 H 9.689199 8.460567 8.859442 10.691164 13.301577 48 H 7.840869 7.199139 6.450468 8.003927 11.903140 41 42 43 44 45 41 H 0.000000 42 H 6.127722 0.000000 43 H 10.431290 7.513808 0.000000 44 H 5.502443 4.168940 9.341239 0.000000 45 H 11.600567 9.311137 2.266881 10.393117 0.000000 46 H 8.400495 8.023758 4.774192 7.656011 4.295454 47 H 13.147598 11.272072 4.702548 11.668174 2.461195 48 H 10.446498 10.257004 6.322319 9.331703 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307358360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 -0.000002 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2356 2249. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000706 -0.000003045 -0.000002091 2 9 0.000000548 -0.000002417 -0.000000091 3 9 -0.000000187 0.000001293 0.000000703 4 8 -0.000000297 0.000001346 0.000000653 5 7 0.000000282 -0.000001279 0.000003148 6 7 0.000000175 -0.000000126 -0.000001524 7 7 -0.000000334 0.000000396 0.000003723 8 7 0.000000063 -0.000001358 0.000005138 9 7 -0.000000491 0.000002755 -0.000001155 10 6 0.000000157 0.000000016 0.000000220 11 6 0.000000315 -0.000000462 -0.000001499 12 6 0.000000282 -0.000001529 0.000001510 13 6 0.000000126 0.000000417 0.000000423 14 6 -0.000000027 0.000001016 -0.000002706 15 6 0.000000163 -0.000001212 -0.000001596 16 6 -0.000000083 -0.000000966 0.000000415 17 6 -0.000000649 0.000001934 0.000000370 18 6 0.000000548 -0.000001048 -0.000001685 19 6 0.000000051 -0.000000591 0.000000152 20 6 -0.000000596 0.000002225 0.000000896 21 6 -0.000000195 -0.000001702 0.000003972 22 6 0.000000705 -0.000002824 -0.000002073 23 6 -0.000000214 0.000001007 0.000000496 24 6 0.000000089 -0.000000305 -0.000001624 25 6 -0.000000412 0.000000107 0.000005516 26 6 0.000000224 -0.000001152 -0.000002094 27 6 -0.000000195 0.000001299 -0.000000935 28 6 0.000000211 -0.000000418 -0.000001781 29 6 -0.000000555 0.000002146 -0.000001038 30 6 -0.000000259 0.000001249 -0.000001327 31 6 -0.000000169 0.000002139 -0.000001340 32 1 0.000000379 -0.000001391 -0.000001902 33 1 0.000000214 -0.000001438 0.000001579 34 1 0.000000441 -0.000002609 0.000001092 35 1 -0.000000265 0.000002017 -0.000002412 36 1 -0.000000181 0.000001472 -0.000002709 37 1 0.000000096 0.000000665 -0.000004015 38 1 -0.000000500 0.000001577 0.000001904 39 1 -0.000000608 0.000002912 0.000000843 40 1 0.000000346 -0.000001586 0.000000093 41 1 -0.000000751 0.000003475 0.000001065 42 1 0.000000457 -0.000003202 0.000003528 43 1 0.000000914 -0.000003752 -0.000002060 44 1 -0.000000574 0.000000980 0.000006255 45 1 0.000000670 -0.000002419 -0.000002463 46 1 -0.000000345 0.000001993 -0.000000768 47 1 0.000000372 -0.000001021 -0.000002249 48 1 -0.000000647 0.000003416 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000070 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= -4.23D-11 DEPred=-2.33D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00139 0.00253 0.00388 0.00509 0.00554 Eigenvalues --- 0.00801 0.00938 0.01249 0.01422 0.01474 Eigenvalues --- 0.01543 0.01806 0.01914 0.02089 0.02098 Eigenvalues --- 0.02147 0.02150 0.02169 0.02183 0.02188 Eigenvalues --- 0.02198 0.02203 0.02205 0.02212 0.02236 Eigenvalues --- 0.02251 0.02272 0.02279 0.02287 0.02316 Eigenvalues --- 0.02492 0.02503 0.02550 0.02802 0.04047 Eigenvalues --- 0.04876 0.05113 0.05257 0.05639 0.05666 Eigenvalues --- 0.05714 0.05822 0.06703 0.06789 0.07076 Eigenvalues --- 0.07726 0.08454 0.08638 0.09220 0.12420 Eigenvalues --- 0.14297 0.14953 0.15917 0.15947 0.15981 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16021 0.16037 0.16111 0.16357 0.17167 Eigenvalues --- 0.17387 0.19463 0.20417 0.20637 0.22065 Eigenvalues --- 0.22477 0.22734 0.23374 0.23966 0.24047 Eigenvalues --- 0.24279 0.24346 0.24894 0.24991 0.25041 Eigenvalues --- 0.25323 0.25583 0.25972 0.26628 0.27713 Eigenvalues --- 0.28217 0.28768 0.29501 0.30733 0.31458 Eigenvalues --- 0.32569 0.33701 0.33921 0.34320 0.34545 Eigenvalues --- 0.34575 0.34596 0.34695 0.34915 0.35108 Eigenvalues --- 0.35476 0.35494 0.35544 0.35595 0.35639 Eigenvalues --- 0.35657 0.35725 0.35910 0.36118 0.36399 Eigenvalues --- 0.37034 0.39880 0.40494 0.41943 0.42568 Eigenvalues --- 0.42850 0.43349 0.44283 0.45739 0.45956 Eigenvalues --- 0.46718 0.46815 0.47249 0.47503 0.47639 Eigenvalues --- 0.48109 0.49172 0.49631 0.50193 0.52542 Eigenvalues --- 0.53031 0.53272 0.54796 0.56672 0.60549 Eigenvalues --- 0.65265 0.65497 1.29928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.86504736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32699 0.67301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 -0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71730 0.00000 0.00000 -0.00000 0.00000 2.71730 A1 1.56117 0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 -0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 0.00000 1.95337 A26 1.91133 -0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 -0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 -0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.364360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550231 2.613108 2 9 0 -3.555634 -0.925035 1.740168 3 9 0 -6.938573 -0.986899 -1.491850 4 8 0 -0.783426 0.307261 -1.221415 5 7 0 -2.204345 2.004702 0.784758 6 7 0 1.569341 -1.036724 0.238609 7 7 0 -1.995097 2.742728 -0.324975 8 7 0 -3.830405 3.466187 0.764820 9 7 0 8.697219 0.779600 -1.731489 10 6 0 -1.506735 -0.179298 -0.116408 11 6 0 -0.867495 -1.537587 0.291264 12 6 0 -1.388212 0.834174 1.047330 13 6 0 -2.976246 -0.397457 -0.489805 14 6 0 -0.783600 -2.491048 -0.903347 15 6 0 0.498880 -1.349178 0.899719 16 6 0 -3.934662 -0.764734 0.452957 17 6 0 -3.420158 -0.237154 -1.803062 18 6 0 2.669322 -0.932469 1.066503 19 6 0 -5.270034 -0.968930 0.152506 20 6 0 -4.751862 -0.433007 -2.158322 21 6 0 -3.307284 2.438485 1.413046 22 6 0 2.416519 -1.173451 2.389561 23 6 0 -5.651668 -0.795630 -1.169308 24 6 0 3.974130 -0.574149 0.479264 25 6 0 -2.994009 3.608048 -0.292439 26 6 0 5.158281 -0.666311 1.223012 27 6 0 4.034616 -0.132242 -0.848703 28 6 0 6.375589 -0.316987 0.660451 29 6 0 5.247463 0.218092 -1.422668 30 6 0 6.421302 0.127378 -0.666619 31 6 0 7.681991 0.488641 -1.256363 32 1 0 -1.519275 -1.969132 1.058051 33 1 0 -0.343962 1.144543 1.132521 34 1 0 -1.719483 0.407378 1.993866 35 1 0 -0.125532 -2.073297 -1.665973 36 1 0 -1.773751 -2.651120 -1.336008 37 1 0 -0.383487 -3.455192 -0.582666 38 1 0 -1.026871 1.242002 -1.341426 39 1 0 -2.694954 0.040070 -2.559035 40 1 0 -5.980307 -1.249770 0.919866 41 1 0 -5.093324 -0.309583 -3.178862 42 1 0 -3.675408 1.985396 2.323077 43 1 0 3.095858 -1.143149 3.228502 44 1 0 -3.115502 4.364827 -1.054033 45 1 0 5.135500 -1.024610 2.246359 46 1 0 3.117823 -0.065060 -1.422314 47 1 0 7.289736 -0.391511 1.238421 48 1 0 5.291165 0.562246 -2.449870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531041 4.239653 6.295540 0.000000 5 N 4.975626 3.364840 6.045291 2.987482 0.000000 6 N 2.561240 5.341585 8.682257 3.077902 4.877423 7 N 5.885767 4.489162 6.301562 2.864132 1.349064 8 N 7.045250 4.506621 5.880753 4.817470 2.186414 9 N 9.345175 12.848759 15.737089 9.506099 11.255065 10 C 3.802561 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387201 3.818182 12 C 3.569869 2.876206 6.369478 2.406367 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826785 14 C 3.953178 4.138205 6.363372 2.816328 5.007993 15 C 1.744520 4.162372 7.820906 2.981159 4.309194 16 C 5.225499 1.351396 3.585403 3.725988 3.282357 17 C 6.219732 3.611926 3.610847 2.754461 3.633309 18 C 2.534987 6.261306 9.942825 4.323536 5.697279 19 C 6.536941 2.337041 2.342702 4.862712 4.317485 20 C 7.373946 4.107466 2.352166 4.144186 4.592819 21 C 5.820467 3.388503 5.775633 4.225204 1.341412 22 C 1.715253 6.012490 10.130050 5.046910 5.833390 23 C 7.480775 3.588196 1.340426 4.991879 4.852244 24 C 3.981016 7.642666 11.096970 5.128697 6.702041 25 C 7.009196 4.999576 6.173469 4.079812 2.086778 26 C 4.698378 8.733082 12.401901 6.498227 7.844402 27 C 4.972927 8.058702 11.025197 4.852382 6.794069 28 C 6.073654 10.008232 13.503633 7.428500 8.889374 29 C 6.290334 9.423630 12.245664 6.034906 7.974594 30 C 6.755899 10.316950 13.431638 7.228297 8.946096 31 C 8.189582 11.715883 14.696720 8.467433 10.208049 32 H 2.789335 2.387925 6.069232 3.304451 4.041704 33 H 3.266285 3.868750 7.410754 2.536766 2.078903 34 H 3.217827 2.282791 6.429084 3.350262 2.061184 35 H 4.400574 4.968491 6.901312 2.509484 5.192073 36 H 4.818511 3.951878 5.428564 3.121841 5.134174 37 H 3.891685 4.675444 7.063161 3.837187 5.915726 38 H 5.159578 4.537280 6.319719 0.973349 2.547315 39 H 6.419044 4.489470 4.494647 2.348310 3.909147 40 H 6.954443 2.580191 2.608400 5.832409 4.986756 41 H 8.326223 5.190388 2.590311 4.773606 5.423320 42 H 5.678142 2.970646 5.834077 4.872691 2.128573 43 H 2.451378 6.819462 11.090354 6.079004 6.631214 44 H 7.964992 5.998660 6.591550 4.682995 3.127547 45 H 4.424013 8.706432 12.639576 6.988063 8.073806 46 H 4.904934 7.434775 10.098799 3.924122 6.122137 47 H 6.774503 10.870072 14.500126 8.468472 9.802307 48 H 7.116491 9.901226 12.364634 6.202804 8.290125 6 7 8 9 10 6 N 0.000000 7 N 5.225620 0.000000 8 N 7.050557 2.253753 0.000000 9 N 7.614917 10.961650 13.053378 0.000000 10 C 3.213014 2.969888 4.411980 10.375387 0.000000 11 C 2.488334 4.469041 5.834453 10.047121 1.555562 12 C 3.591854 2.427778 3.601611 10.461393 1.547727 13 C 4.647753 3.294023 4.151074 11.798179 1.531823 14 C 2.992566 5.403208 6.895974 10.063244 2.546838 15 C 1.296372 4.946058 6.476777 8.869482 2.534488 16 C 5.514887 4.082816 4.243680 12.912057 2.561590 17 C 5.450030 3.618735 4.525158 12.160170 2.551340 18 C 1.380664 6.099187 7.854020 6.862615 4.405224 19 C 6.840253 4.972887 4.702948 14.201794 3.854640 20 C 6.787294 4.587615 4.959593 13.510381 3.842477 21 C 6.102282 2.198889 1.322884 12.519907 3.526186 22 C 2.315815 6.493652 7.949219 7.761743 4.760267 23 C 7.360932 5.157848 5.022045 14.446036 4.320756 24 C 2.460670 6.876056 8.792987 5.387731 5.527261 25 C 6.533000 1.321992 1.355537 12.114280 4.072709 26 C 3.739886 8.073947 9.903734 4.831544 6.815693 27 C 2.842168 6.700536 8.798335 4.832249 5.589727 28 C 4.878114 8.966678 10.885110 3.509109 7.921711 29 C 4.226463 7.748122 9.886502 3.508771 6.890822 30 C 5.071104 8.820008 10.876312 2.595985 7.953022 31 C 6.475042 9.979701 12.061767 1.158054 9.283229 32 H 3.328726 4.933639 5.913544 10.941380 2.140798 33 H 3.036072 2.721164 4.204821 9.490980 2.159727 34 H 3.997839 3.302552 3.914442 11.069079 2.200615 35 H 2.752183 5.337382 7.093710 9.272769 2.810001 36 H 4.032612 5.492247 6.787102 11.025763 2.769228 37 H 3.215123 6.409205 7.848723 10.085260 3.494362 38 H 3.798608 2.054948 4.152478 9.742890 1.936758 39 H 5.212534 3.575638 4.906683 11.446106 2.725144 40 H 7.583316 5.776813 5.185207 15.052501 4.715148 41 H 7.523227 5.201950 5.603930 13.909000 4.717967 42 H 6.402000 3.226326 2.155210 13.075754 3.916648 43 H 3.358726 7.324279 8.676913 7.724877 5.770728 44 H 7.266047 2.101914 2.151016 12.363381 4.910840 45 H 4.092517 8.464633 10.136551 5.635982 7.100459 46 H 2.469938 5.935468 8.095130 5.651433 4.806764 47 H 5.842845 9.923496 11.779799 3.488964 8.902724 48 H 4.861749 7.896790 10.098027 3.487767 7.225398 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507546 2.889625 3.861742 2.489914 0.000000 16 C 3.167169 3.064995 1.393648 3.840432 4.494160 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425492 5.880541 4.269911 2.216366 19 C 4.441281 4.372691 2.449614 4.853840 5.829519 20 C 4.723228 4.816232 2.436807 4.643017 6.145021 21 C 4.797927 2.527923 3.431180 6.002912 5.394143 22 C 3.914101 4.506454 6.162372 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161711 6.512797 24 C 4.940130 5.573221 7.019831 5.312448 3.585360 25 C 5.598244 3.473894 4.010405 6.515988 6.180260 26 C 6.159323 6.718549 8.317245 6.569400 4.720259 27 C 5.225439 5.825459 7.025051 5.364901 4.127874 28 C 7.354484 7.858210 9.422653 7.643690 5.971464 29 C 6.588830 7.107224 8.299309 6.631957 5.513516 30 C 7.537653 8.026562 9.413853 7.669603 6.301485 31 C 8.921573 9.364560 10.722444 8.981614 7.721616 32 H 1.094993 2.806389 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721695 1.089874 2.897556 4.203640 3.033773 35 H 2.160619 4.172501 3.509755 1.090490 2.738068 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722376 38 H 3.227567 2.450111 2.685730 3.766531 3.750315 39 H 3.735347 3.917147 2.133605 3.577868 4.908520 40 H 5.159343 5.044443 3.426075 5.645409 6.479981 41 H 5.604230 5.735566 3.423560 5.339521 6.999166 42 H 4.942069 2.860788 3.752216 6.229841 5.529016 43 H 4.948849 5.364160 7.159072 5.825736 3.494277 44 H 6.457697 4.456991 4.797614 7.243170 7.037810 45 H 6.334153 6.888511 8.583725 6.863441 4.839114 46 H 4.581206 5.216524 6.173956 4.623402 3.728225 47 H 8.291623 8.766163 10.410436 8.612431 6.866409 48 H 7.060610 7.544431 8.550612 6.972597 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634544 6.767542 0.000000 19 C 1.383901 2.789585 7.991876 0.000000 20 C 2.756200 1.392123 8.106968 2.428094 0.000000 21 C 3.402350 4.185108 6.870461 4.129385 4.804887 22 C 6.652442 7.247174 1.368380 8.008079 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911132 7.745842 1.475048 9.258357 9.117001 25 C 4.534498 4.153212 7.384872 5.130984 4.785572 26 C 9.126023 9.106641 2.508038 10.487484 10.473720 27 C 8.099616 7.516347 2.484433 9.395690 8.888632 28 C 10.322055 10.101086 3.778904 11.674912 11.479509 29 C 9.423129 8.687900 3.763851 10.700838 10.047469 30 C 10.454440 9.913563 4.266655 11.771160 11.286223 31 C 11.808445 11.139272 5.704570 13.109706 12.500547 32 H 2.766010 3.846956 4.314983 3.986052 4.811897 33 H 4.123139 4.470986 3.660358 5.449163 5.722578 34 H 2.941983 4.210033 4.681538 4.229803 5.209821 35 H 4.551008 3.774225 4.071746 5.567081 4.933142 36 H 3.380590 2.959058 5.335420 4.155651 3.803337 37 H 4.574049 4.589826 4.289933 5.531756 5.540667 38 H 3.962581 2.851110 4.918159 5.012433 4.165157 39 H 3.355098 1.083637 6.547199 3.873186 2.148312 40 H 2.153584 3.872220 8.656688 1.082682 3.413417 41 H 3.839240 2.167384 8.869598 3.400585 1.083204 42 H 3.335833 4.693603 7.095668 3.997781 5.204840 43 H 7.568029 8.282265 2.213721 8.915169 9.545097 44 H 5.408738 4.672483 8.125405 5.877645 5.188096 45 H 9.249415 9.498272 2.735432 10.614257 10.840256 46 H 7.331012 6.551319 2.673530 8.582143 7.912588 47 H 11.258036 11.134463 4.655150 12.619843 12.511582 48 H 9.762335 8.771804 4.633909 10.984343 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756489 8.826321 0.000000 24 C 7.935168 2.536641 9.768460 0.000000 25 C 2.091578 7.702576 5.217704 8.163410 0.000000 26 C 9.018961 3.022464 11.072259 1.401382 9.328803 27 C 8.101089 3.766790 9.714266 1.400870 7.981276 28 C 10.095398 4.404270 12.175058 2.421977 10.203101 29 C 9.281978 4.948103 10.949104 2.422059 8.982821 30 C 10.213305 5.202949 12.118632 2.791745 10.045056 31 C 11.475705 6.616684 13.395648 4.229676 11.164087 32 H 4.769705 4.230425 4.838895 5.697233 5.924830 33 H 3.245651 3.817526 6.102002 4.693247 3.888716 34 H 2.642699 4.445459 5.187964 5.972825 4.134719 35 H 6.321398 4.870226 5.693618 4.863816 6.510947 36 H 5.984404 5.798425 4.302194 6.375511 6.461830 37 H 6.875091 4.677661 5.930527 5.330752 7.535809 38 H 3.770804 5.622421 5.056710 5.623462 3.250874 39 H 4.680252 7.217229 3.372224 7.354264 4.237612 40 H 4.581649 8.524817 2.163075 9.987062 5.829757 41 H 5.641580 9.388894 2.141564 9.781134 5.299660 42 H 1.081186 6.862529 4.882260 8.274439 3.152496 43 H 7.558056 1.079927 9.796974 2.941672 8.488662 44 H 3.135930 8.551850 5.751152 8.775384 1.080509 45 H 9.163408 2.726815 11.317341 2.162018 9.695150 46 H 7.455803 4.031222 8.803506 2.146726 7.219614 47 H 10.969786 5.068017 13.169677 3.406306 11.139812 48 H 9.611228 5.890359 11.100868 3.406729 9.087108 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805462 6.152689 8.075676 7.531710 8.391818 33 H 5.793278 4.972663 6.892844 6.217020 7.073919 34 H 7.003618 6.440578 8.236073 7.761886 8.569070 35 H 6.184216 4.662881 7.124707 5.846258 6.978733 36 H 7.651217 6.349751 8.708947 7.585337 8.679114 37 H 6.461387 5.534655 7.555050 6.775413 7.690710 38 H 6.962335 5.267825 7.825240 6.357851 7.561286 39 H 8.745065 6.945649 9.631580 8.025274 9.311015 40 H 11.157978 10.231099 12.393771 11.563084 12.578290 41 H 11.162399 9.422334 12.094476 10.502120 11.793596 42 H 9.288475 8.601689 10.444513 9.837256 10.692711 43 H 2.915983 4.304277 4.246654 5.302430 5.276816 44 H 9.947501 8.449260 10.720992 9.341868 10.443022 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399578 3.328946 0.000000 34 H 9.947779 2.561959 1.782522 0.000000 35 H 8.227316 3.061646 4.270103 4.699877 0.000000 36 H 9.963709 2.502276 4.748156 4.521660 1.777465 37 H 9.003311 2.488039 4.909276 4.831444 1.774748 38 H 8.741801 4.038729 2.568322 3.507204 3.450934 39 H 10.468007 4.301444 4.513824 4.670692 3.444678 40 H 13.943329 4.520773 6.127507 4.696194 6.453150 41 H 12.943795 5.786135 6.577153 6.217230 5.484384 42 H 12.001799 4.678407 3.636343 2.534594 6.707245 43 H 6.618865 5.166484 4.632390 5.207299 5.932825 44 H 11.473954 6.864975 4.778356 5.186518 7.124874 45 H 4.587331 6.825703 5.997530 7.007506 6.639619 46 H 4.600626 5.592886 4.469259 5.940792 3.822530 47 H 2.674411 8.950983 7.787427 9.076065 8.139417 48 H 2.673186 8.068176 6.702780 8.301805 6.074635 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964121 4.801384 0.000000 39 H 3.096274 4.633117 2.389500 0.000000 40 H 4.974722 6.200474 5.988230 4.955803 0.000000 41 H 4.460770 6.230381 4.724364 2.501723 4.297704 42 H 6.205037 6.991430 4.582135 5.346083 4.212821 43 H 6.842647 5.654766 6.600764 8.272188 9.365785 44 H 7.148659 8.296915 3.767892 4.598414 6.605081 45 H 7.950889 6.661106 7.482283 9.248858 11.196939 46 H 5.533773 4.945419 4.346659 5.923813 9.469177 47 H 9.689185 8.460547 8.859454 10.691163 13.301584 48 H 7.840883 7.199162 6.450450 8.003917 11.903134 41 42 43 44 45 41 H 0.000000 42 H 6.127703 0.000000 43 H 10.431291 7.513829 0.000000 44 H 5.502434 4.168940 9.341248 0.000000 45 H 11.600565 9.311183 2.266892 10.393155 0.000000 46 H 8.400487 8.023734 4.774186 7.655970 4.295453 47 H 13.147595 11.272114 4.702553 11.668208 2.461196 48 H 10.446489 10.256989 6.322314 9.331669 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6308746669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3358 2814. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2819 2632. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000761 -0.000002981 -0.000001913 2 9 0.000000482 -0.000002399 -0.000000098 3 9 -0.000000346 0.000001274 0.000000642 4 8 -0.000000354 0.000001354 0.000000695 5 7 0.000000023 -0.000001027 0.000003231 6 7 0.000000015 -0.000000200 -0.000001525 7 7 -0.000000386 0.000000090 0.000003937 8 7 -0.000000145 -0.000001351 0.000005326 9 7 -0.000000559 0.000002730 -0.000001125 10 6 -0.000000054 -0.000000061 0.000000246 11 6 0.000000114 -0.000000348 -0.000001604 12 6 0.000000241 -0.000001399 0.000001505 13 6 -0.000000197 0.000000314 0.000000390 14 6 -0.000000046 0.000000998 -0.000002736 15 6 0.000000516 -0.000001232 -0.000001827 16 6 0.000000300 -0.000000873 0.000000040 17 6 -0.000000403 0.000001924 0.000000776 18 6 0.000000251 -0.000000991 -0.000001644 19 6 0.000000096 -0.000000610 0.000000256 20 6 -0.000000454 0.000002278 0.000000750 21 6 0.000000263 -0.000001984 0.000003884 22 6 0.000000735 -0.000002978 -0.000001922 23 6 -0.000000266 0.000000977 0.000000639 24 6 0.000000190 -0.000000307 -0.000001583 25 6 -0.000000218 0.000000235 0.000005346 26 6 0.000000416 -0.000001122 -0.000002005 27 6 -0.000000194 0.000001355 -0.000001195 28 6 0.000000156 -0.000000319 -0.000001944 29 6 -0.000000330 0.000002066 -0.000000953 30 6 -0.000000183 0.000001278 -0.000001365 31 6 -0.000000321 0.000002101 -0.000001280 32 1 0.000000410 -0.000001417 -0.000001908 33 1 0.000000179 -0.000001416 0.000001605 34 1 0.000000470 -0.000002587 0.000001023 35 1 -0.000000268 0.000002012 -0.000002396 36 1 -0.000000128 0.000001466 -0.000002680 37 1 0.000000123 0.000000657 -0.000004034 38 1 -0.000000427 0.000001558 0.000001851 39 1 -0.000000663 0.000002905 0.000000848 40 1 0.000000327 -0.000001601 0.000000108 41 1 -0.000000803 0.000003485 0.000001007 42 1 0.000000445 -0.000003130 0.000003437 43 1 0.000000916 -0.000003738 -0.000002077 44 1 -0.000000614 0.000001051 0.000006224 45 1 0.000000631 -0.000002357 -0.000002421 46 1 -0.000000363 0.000001932 -0.000000767 47 1 0.000000335 -0.000000967 -0.000002210 48 1 -0.000000674 0.000003355 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000048 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= 2.36D-11 DEPred=-2.36D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00119 0.00267 0.00340 0.00453 0.00538 Eigenvalues --- 0.00782 0.00941 0.01300 0.01431 0.01477 Eigenvalues --- 0.01546 0.01806 0.01902 0.02088 0.02098 Eigenvalues --- 0.02144 0.02149 0.02158 0.02183 0.02188 Eigenvalues --- 0.02197 0.02201 0.02205 0.02213 0.02236 Eigenvalues --- 0.02240 0.02265 0.02273 0.02282 0.02303 Eigenvalues --- 0.02489 0.02506 0.02533 0.02803 0.04045 Eigenvalues --- 0.04877 0.05099 0.05259 0.05640 0.05659 Eigenvalues --- 0.05714 0.05807 0.06727 0.06930 0.07086 Eigenvalues --- 0.07741 0.08492 0.08620 0.09223 0.12434 Eigenvalues --- 0.14344 0.14913 0.15874 0.15951 0.15979 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16031 0.16090 0.16313 0.17161 Eigenvalues --- 0.17466 0.19546 0.20345 0.20493 0.22070 Eigenvalues --- 0.22471 0.22734 0.23366 0.23882 0.24101 Eigenvalues --- 0.24323 0.24404 0.24901 0.24972 0.25004 Eigenvalues --- 0.25325 0.25613 0.25983 0.26712 0.27716 Eigenvalues --- 0.28257 0.28811 0.29517 0.30598 0.31471 Eigenvalues --- 0.32559 0.33699 0.33879 0.34207 0.34552 Eigenvalues --- 0.34566 0.34590 0.34724 0.34919 0.35120 Eigenvalues --- 0.35476 0.35495 0.35547 0.35585 0.35638 Eigenvalues --- 0.35653 0.35734 0.35898 0.36116 0.36371 Eigenvalues --- 0.37095 0.39827 0.40674 0.41928 0.42581 Eigenvalues --- 0.42852 0.43372 0.44254 0.45931 0.46112 Eigenvalues --- 0.46742 0.46858 0.47327 0.47551 0.47669 Eigenvalues --- 0.48034 0.49252 0.49677 0.50380 0.52487 Eigenvalues --- 0.52973 0.53378 0.54866 0.56666 0.60568 Eigenvalues --- 0.64957 0.65567 1.29841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.26831654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60659 0.39341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.588732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550228 2.613107 2 9 0 -3.555635 -0.925034 1.740167 3 9 0 -6.938575 -0.986897 -1.491849 4 8 0 -0.783427 0.307259 -1.221417 5 7 0 -2.204343 2.004701 0.784760 6 7 0 1.569341 -1.036725 0.238607 7 7 0 -1.995096 2.742728 -0.324973 8 7 0 -3.830399 3.466189 0.764829 9 7 0 8.697219 0.779601 -1.731487 10 6 0 -1.506735 -0.179299 -0.116410 11 6 0 -0.867495 -1.537589 0.291261 12 6 0 -1.388211 0.834172 1.047329 13 6 0 -2.976246 -0.397458 -0.489806 14 6 0 -0.783600 -2.491049 -0.903351 15 6 0 0.498880 -1.349180 0.899717 16 6 0 -3.934663 -0.764734 0.452957 17 6 0 -3.420159 -0.237155 -1.803063 18 6 0 2.669320 -0.932469 1.066502 19 6 0 -5.270035 -0.968928 0.152506 20 6 0 -4.751864 -0.433006 -2.158322 21 6 0 -3.307278 2.438485 1.413051 22 6 0 2.416517 -1.173453 2.389560 23 6 0 -5.651669 -0.795629 -1.169308 24 6 0 3.974129 -0.574149 0.479264 25 6 0 -2.994005 3.608051 -0.292432 26 6 0 5.158279 -0.666298 1.223016 27 6 0 4.034618 -0.132252 -0.848707 28 6 0 6.375587 -0.316975 0.660455 29 6 0 5.247465 0.218081 -1.422671 30 6 0 6.421302 0.127379 -0.666618 31 6 0 7.681991 0.488641 -1.256362 32 1 0 -1.519275 -1.969134 1.058047 33 1 0 -0.343960 1.144540 1.132519 34 1 0 -1.719481 0.407374 1.993865 35 1 0 -0.125533 -2.073296 -1.665978 36 1 0 -1.773751 -2.651121 -1.336012 37 1 0 -0.383485 -3.455192 -0.582672 38 1 0 -1.026872 1.242000 -1.341428 39 1 0 -2.694955 0.040069 -2.559036 40 1 0 -5.980308 -1.249768 0.919866 41 1 0 -5.093325 -0.309582 -3.178862 42 1 0 -3.675401 1.985396 2.323083 43 1 0 3.095855 -1.143151 3.228501 44 1 0 -3.115500 4.364831 -1.054025 45 1 0 5.135496 -1.024588 2.246366 46 1 0 3.117826 -0.065079 -1.422321 47 1 0 7.289732 -0.391489 1.238429 48 1 0 5.291168 0.562226 -2.449876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445412 0.000000 3 F 8.741149 4.679107 0.000000 4 O 4.531039 4.239654 6.295539 0.000000 5 N 4.975619 3.364839 6.045293 2.987483 0.000000 6 N 2.561240 5.341585 8.682257 3.077902 4.877422 7 N 5.885761 4.489160 6.301562 2.864133 1.349064 8 N 7.045241 4.506619 5.880759 4.817473 2.186414 9 N 9.345176 12.848758 15.737090 9.506100 11.255062 10 C 3.802558 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114586 6.351437 2.387200 3.818183 12 C 3.569863 2.876205 6.369479 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138209 6.363374 2.816327 5.007994 15 C 1.744520 4.162372 7.820906 2.981159 4.309193 16 C 5.225496 1.351396 3.585403 3.725988 3.282358 17 C 6.219730 3.611926 3.610847 2.754460 3.633312 18 C 2.534987 6.261305 9.942825 4.323536 5.697274 19 C 6.536938 2.337041 2.342702 4.862712 4.317486 20 C 7.373944 4.107466 2.352166 4.144185 4.592822 21 C 5.820458 3.388502 5.775639 4.225207 1.341412 22 C 1.715252 6.012489 10.130049 5.046910 5.833386 23 C 7.480772 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642665 11.096970 5.128697 6.702037 25 C 7.009189 4.999575 6.173474 4.079816 2.086778 26 C 4.698378 8.733079 12.401901 6.498226 7.844393 27 C 4.972927 8.058703 11.025198 4.852385 6.794072 28 C 6.073654 10.008230 13.503633 7.428499 8.889366 29 C 6.290334 9.423631 12.245665 6.034908 7.974597 30 C 6.755899 10.316950 13.431639 7.228297 8.946093 31 C 8.189582 11.715882 14.696721 8.467434 10.208047 32 H 2.789336 2.387927 6.069231 3.304451 4.041704 33 H 3.266279 3.868750 7.410754 2.536767 2.078903 34 H 3.217819 2.282791 6.429085 3.350262 2.061184 35 H 4.400576 4.968494 6.901314 2.509483 5.192073 36 H 4.818513 3.951882 5.428567 3.121841 5.134176 37 H 3.891688 4.675448 7.063164 3.837185 5.915727 38 H 5.159575 4.537280 6.319718 0.973349 2.547318 39 H 6.419042 4.489470 4.494647 2.348309 3.909150 40 H 6.954441 2.580191 2.608400 5.832409 4.986756 41 H 8.326221 5.190388 2.590311 4.773605 5.423323 42 H 5.678133 2.970645 5.834084 4.872693 2.128573 43 H 2.451378 6.819460 11.090352 6.079005 6.631210 44 H 7.964986 5.998658 6.591554 4.682998 3.127547 45 H 4.424013 8.706429 12.639575 6.988061 8.073792 46 H 4.904935 7.434778 10.098801 3.924127 6.122146 47 H 6.774503 10.870069 14.500126 8.468470 9.802296 48 H 7.116491 9.901229 12.364636 6.202808 8.290132 6 7 8 9 10 6 N 0.000000 7 N 5.225619 0.000000 8 N 7.050556 2.253753 0.000000 9 N 7.614917 10.961650 13.053374 0.000000 10 C 3.213014 2.969889 4.411982 10.375387 0.000000 11 C 2.488334 4.469042 5.834454 10.047121 1.555562 12 C 3.591851 2.427778 3.601612 10.461391 1.547727 13 C 4.647753 3.294024 4.151079 11.798180 1.531822 14 C 2.992567 5.403209 6.895977 10.063245 2.546839 15 C 1.296372 4.946058 6.476776 8.869482 2.534487 16 C 5.514887 4.082815 4.243683 12.912057 2.561590 17 C 5.450031 3.618737 4.525166 12.160171 2.551339 18 C 1.380664 6.099185 7.854015 6.862615 4.405223 19 C 6.840253 4.972886 4.702951 14.201795 3.854640 20 C 6.787295 4.587616 4.959600 13.510383 3.842477 21 C 6.102280 2.198889 1.322884 12.519903 3.526188 22 C 2.315815 6.493650 7.949213 7.761744 4.760266 23 C 7.360933 5.157848 5.022052 14.446037 4.320756 24 C 2.460670 6.876053 8.792982 5.387731 5.527260 25 C 6.532999 1.321992 1.355537 12.114278 4.072712 26 C 3.739887 8.073940 9.903722 4.831544 6.815691 27 C 2.842167 6.700542 8.798339 4.832249 5.589728 28 C 4.878114 8.966671 10.885099 3.509109 7.921709 29 C 4.226462 7.748127 9.886505 3.508772 6.890824 30 C 5.071105 8.820007 10.876308 2.595985 7.953022 31 C 6.475042 9.979700 12.061764 1.158054 9.283228 32 H 3.328726 4.933639 5.913545 10.941381 2.140798 33 H 3.036069 2.721165 4.204820 9.490977 2.159727 34 H 3.997836 3.302552 3.914442 11.069075 2.200615 35 H 2.752184 5.337382 7.093712 9.272770 2.810000 36 H 4.032612 5.492250 6.787107 11.025764 2.769229 37 H 3.215122 6.409205 7.848726 10.085259 3.494362 38 H 3.798608 2.054951 4.152481 9.742890 1.936758 39 H 5.212534 3.575641 4.906691 11.446108 2.725144 40 H 7.583316 5.776812 5.185209 15.052502 4.715148 41 H 7.523227 5.201952 5.603939 13.909002 4.717967 42 H 6.401997 3.226326 2.155210 13.075749 3.916650 43 H 3.358726 7.324276 8.676906 7.724878 5.770727 44 H 7.266047 2.101914 2.151016 12.363380 4.910842 45 H 4.092519 8.464620 10.136533 5.635982 7.100455 46 H 2.469936 5.935480 8.095141 5.651434 4.806768 47 H 5.842846 9.923486 11.779784 3.488964 8.902722 48 H 4.861748 7.896800 10.098036 3.487767 7.225401 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902281 3.059713 0.000000 15 C 1.507546 2.889624 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840434 4.494160 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425488 5.880540 4.269912 2.216366 19 C 4.441281 4.372692 2.449614 4.853842 5.829519 20 C 4.723227 4.816233 2.436807 4.643018 6.145021 21 C 4.797928 2.527923 3.431183 6.002914 5.394141 22 C 3.914102 4.506450 6.162371 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161713 6.512797 24 C 4.940130 5.573217 7.019831 5.312448 3.585360 25 C 5.598245 3.473894 4.010408 6.515991 6.180259 26 C 6.159324 6.718541 8.317243 6.569404 4.720259 27 C 5.225438 5.825461 7.025052 5.364898 4.127874 28 C 7.354484 7.858204 9.422652 7.643693 5.971464 29 C 6.588830 7.107226 8.299310 6.631954 5.513516 30 C 7.537653 8.026560 9.413853 7.669603 6.301485 31 C 8.921573 9.364558 10.722444 8.981615 7.721616 32 H 1.094993 2.806389 2.643630 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189935 2.642577 34 H 2.721694 1.089874 2.897557 4.203640 3.033771 35 H 2.160619 4.172500 3.509755 1.090490 2.738069 36 H 2.170086 4.239838 2.690922 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722376 38 H 3.227567 2.450112 2.685730 3.766530 3.750315 39 H 3.735346 3.917148 2.133605 3.577867 4.908520 40 H 5.159344 5.044443 3.426075 5.645412 6.479981 41 H 5.604230 5.735567 3.423560 5.339521 6.999166 42 H 4.942070 2.860788 3.752220 6.229844 5.529013 43 H 4.948849 5.364156 7.159070 5.825736 3.494277 44 H 6.457699 4.456991 4.797617 7.243173 7.037810 45 H 6.334154 6.888500 8.583723 6.863448 4.839115 46 H 4.581204 5.216530 6.173959 4.623395 3.728224 47 H 8.291624 8.766154 10.410434 8.612436 6.866409 48 H 7.060609 7.544435 8.550615 6.972592 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634544 6.767542 0.000000 19 C 1.383902 2.789585 7.991876 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402353 4.185114 6.870456 4.129389 4.804893 22 C 6.652441 7.247173 1.368380 8.008078 8.521571 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911131 7.745842 1.475048 9.258357 9.117002 25 C 4.534500 4.153218 7.384868 5.130986 4.785578 26 C 9.126021 9.106641 2.508038 10.487483 10.473719 27 C 8.099617 7.516348 2.484433 9.395691 8.888633 28 C 10.322054 10.101085 3.778904 11.674911 11.479509 29 C 9.423130 8.687902 3.763851 10.700840 10.047471 30 C 10.454440 9.913564 4.266655 11.771160 11.286224 31 C 11.808445 11.139273 5.704570 13.109706 12.500549 32 H 2.766010 3.846955 4.314983 3.986052 4.811896 33 H 4.123139 4.470986 3.660353 5.449164 5.722578 34 H 2.941984 4.210034 4.681533 4.229804 5.209822 35 H 4.551010 3.774224 4.071748 5.567083 4.933142 36 H 3.380593 2.959059 5.335421 4.155655 3.803339 37 H 4.574052 4.589826 4.289934 5.531759 5.540669 38 H 3.962581 2.851110 4.918158 5.012432 4.165156 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656688 1.082682 3.413417 41 H 3.839240 2.167384 8.869598 3.400585 1.083204 42 H 3.335836 4.693608 7.095662 3.997786 5.204847 43 H 7.568027 8.282265 2.213721 8.915168 9.545096 44 H 5.408739 4.672489 8.125402 5.877646 5.188103 45 H 9.249412 9.498271 2.735432 10.614255 10.840255 46 H 7.331015 6.551322 2.673530 8.582146 7.912590 47 H 11.258034 11.134462 4.655150 12.619842 12.511581 48 H 9.762337 8.771807 4.633909 10.984345 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756495 8.826320 0.000000 24 C 7.935163 2.536641 9.768461 0.000000 25 C 2.091578 7.702572 5.217709 8.163406 0.000000 26 C 9.018949 3.022463 11.072259 1.401382 9.328793 27 C 8.101091 3.766791 9.714268 1.400870 7.981281 28 C 10.095387 4.404269 12.175058 2.421977 10.203092 29 C 9.281980 4.948104 10.949106 2.422059 8.982826 30 C 10.213301 5.202950 12.118633 2.791746 10.045054 31 C 11.475701 6.616685 13.395649 4.229676 11.164084 32 H 4.769706 4.230425 4.838895 5.697233 5.924831 33 H 3.245651 3.817522 6.102003 4.693242 3.888716 34 H 2.642699 4.445454 5.187965 5.972821 4.134719 35 H 6.321400 4.870228 5.693619 4.863818 6.510950 36 H 5.984409 5.798425 4.302197 6.375512 6.461836 37 H 6.875093 4.677661 5.930529 5.330752 7.535812 38 H 3.770807 5.622421 5.056709 5.623462 3.250877 39 H 4.680258 7.217228 3.372224 7.354265 4.237620 40 H 4.581651 8.524816 2.163075 9.987061 5.829758 41 H 5.641587 9.388894 2.141564 9.781135 5.299668 42 H 1.081186 6.862522 4.882267 8.274433 3.152496 43 H 7.558049 1.079927 9.796973 2.941672 8.488657 44 H 3.135929 8.551846 5.751156 8.775382 1.080509 45 H 9.163391 2.726813 11.317340 2.162018 9.695135 46 H 7.455812 4.031224 8.803508 2.146726 7.219627 47 H 10.969771 5.068017 13.169677 3.406306 11.139798 48 H 9.611235 5.890360 11.100870 3.406729 9.087118 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805463 6.152688 8.075677 7.531709 8.391818 33 H 5.793268 4.972665 6.892835 6.217022 7.073916 34 H 7.003610 6.440579 8.236066 7.761886 8.569067 35 H 6.184221 4.662878 7.124711 5.846256 6.978734 36 H 7.651221 6.349749 8.708951 7.585334 8.679115 37 H 6.461392 5.534649 7.555053 6.775407 7.690708 38 H 6.962332 5.267829 7.825237 6.357855 7.561286 39 H 8.745065 6.945651 9.631580 8.025276 9.311016 40 H 11.157977 10.231101 12.393770 11.563085 12.578290 41 H 11.162399 9.422335 12.094476 10.502122 11.793598 42 H 9.288462 8.601690 10.444501 9.837256 10.692706 43 H 2.915982 4.304279 4.246654 5.302432 5.276817 44 H 9.947492 8.449266 10.720983 9.341874 10.443020 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399574 3.328946 0.000000 34 H 9.947776 2.561958 1.782522 0.000000 35 H 8.227317 3.061646 4.270101 4.699876 0.000000 36 H 9.963709 2.502275 4.748157 4.521661 1.777465 37 H 9.003310 2.488040 4.909275 4.831443 1.774747 38 H 8.741801 4.038728 2.568323 3.507205 3.450932 39 H 10.468008 4.301443 4.513825 4.670693 3.444677 40 H 13.943330 4.520773 6.127507 4.696194 6.453152 41 H 12.943797 5.786133 6.577153 6.217231 5.484384 42 H 12.001794 4.678408 3.636342 2.534593 6.707246 43 H 6.618866 5.166484 4.632386 5.207295 5.932827 44 H 11.473953 6.864976 4.778356 5.186518 7.124877 45 H 4.587331 6.825705 5.997517 7.007494 6.639627 46 H 4.600626 5.592885 4.469267 5.940797 3.822522 47 H 2.674411 8.950984 7.787417 9.076055 8.139423 48 H 2.673186 8.068175 6.702784 8.301808 6.074630 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964121 4.801383 0.000000 39 H 3.096274 4.633116 2.389500 0.000000 40 H 4.974726 6.200479 5.988229 4.955803 0.000000 41 H 4.460771 6.230382 4.724364 2.501723 4.297704 42 H 6.205042 6.991432 4.582138 5.346088 4.212825 43 H 6.842647 5.654767 6.600764 8.272188 9.365783 44 H 7.148664 8.296918 3.767896 4.598422 6.605081 45 H 7.950895 6.661115 7.482277 9.248857 11.196937 46 H 5.533767 4.945408 4.346668 5.923816 9.469179 47 H 9.689190 8.460553 8.859450 10.691163 13.301582 48 H 7.840878 7.199153 6.450456 8.003920 11.903136 41 42 43 44 45 41 H 0.000000 42 H 6.127710 0.000000 43 H 10.431290 7.513821 0.000000 44 H 5.502442 4.168940 9.341244 0.000000 45 H 11.600565 9.311165 2.266888 10.393140 0.000000 46 H 8.400489 8.023742 4.774188 7.655984 4.295453 47 H 13.147596 11.272098 4.702551 11.668195 2.461196 48 H 10.446491 10.256994 6.322316 9.331681 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6308668997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 5.05D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000874 -0.000003483 -0.000001952 2 9 0.000000493 -0.000002435 -0.000000150 3 9 -0.000000387 0.000001263 0.000000635 4 8 -0.000000350 0.000001504 0.000000717 5 7 -0.000000159 -0.000001092 0.000003176 6 7 0.000000114 -0.000000294 -0.000001574 7 7 -0.000000063 0.000000285 0.000004156 8 7 -0.000000049 -0.000001223 0.000005489 9 7 -0.000000574 0.000002723 -0.000001132 10 6 -0.000000157 -0.000000015 0.000000251 11 6 0.000000075 -0.000000374 -0.000001570 12 6 0.000000200 -0.000001339 0.000001465 13 6 -0.000000246 0.000000318 0.000000357 14 6 -0.000000048 0.000001013 -0.000002745 15 6 0.000000487 -0.000000814 -0.000001701 16 6 0.000000341 -0.000000792 0.000000002 17 6 -0.000000300 0.000001913 0.000000900 18 6 0.000000173 -0.000001299 -0.000001781 19 6 0.000000163 -0.000000623 0.000000348 20 6 -0.000000468 0.000002285 0.000000709 21 6 0.000000301 -0.000002155 0.000003851 22 6 0.000000647 -0.000002541 -0.000001815 23 6 -0.000000268 0.000000963 0.000000610 24 6 0.000000250 -0.000000332 -0.000001589 25 6 -0.000000485 -0.000000014 0.000005039 26 6 0.000000440 -0.000001154 -0.000001998 27 6 -0.000000229 0.000001380 -0.000001166 28 6 0.000000159 -0.000000411 -0.000001888 29 6 -0.000000382 0.000002158 -0.000000954 30 6 -0.000000253 0.000001259 -0.000001347 31 6 -0.000000203 0.000002140 -0.000001315 32 1 0.000000427 -0.000001447 -0.000001907 33 1 0.000000185 -0.000001428 0.000001593 34 1 0.000000490 -0.000002571 0.000001008 35 1 -0.000000272 0.000002003 -0.000002382 36 1 -0.000000124 0.000001487 -0.000002673 37 1 0.000000112 0.000000653 -0.000004021 38 1 -0.000000406 0.000001510 0.000001876 39 1 -0.000000692 0.000002904 0.000000844 40 1 0.000000310 -0.000001608 0.000000105 41 1 -0.000000813 0.000003487 0.000000994 42 1 0.000000438 -0.000003106 0.000003403 43 1 0.000000895 -0.000003708 -0.000002085 44 1 -0.000000602 0.000001058 0.000006221 45 1 0.000000643 -0.000002403 -0.000002471 46 1 -0.000000370 0.000001977 -0.000000748 47 1 0.000000355 -0.000001020 -0.000002238 48 1 -0.000000673 0.000003403 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000082 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= -4.27D-11 DEPred=-7.59D-12 R= 5.63D+00 Trust test= 5.63D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00128 0.00250 0.00349 0.00484 0.00573 Eigenvalues --- 0.00810 0.00935 0.01240 0.01447 0.01492 Eigenvalues --- 0.01566 0.01806 0.01912 0.02088 0.02098 Eigenvalues --- 0.02143 0.02149 0.02156 0.02184 0.02188 Eigenvalues --- 0.02194 0.02199 0.02207 0.02213 0.02231 Eigenvalues --- 0.02237 0.02262 0.02272 0.02283 0.02304 Eigenvalues --- 0.02468 0.02504 0.02613 0.02805 0.04049 Eigenvalues --- 0.04880 0.05140 0.05263 0.05638 0.05664 Eigenvalues --- 0.05713 0.05861 0.06699 0.06789 0.07101 Eigenvalues --- 0.07739 0.08437 0.08631 0.09220 0.12464 Eigenvalues --- 0.14231 0.14970 0.15913 0.15950 0.15979 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16028 0.16034 0.16122 0.16293 0.17203 Eigenvalues --- 0.17447 0.19508 0.20510 0.20691 0.22071 Eigenvalues --- 0.22471 0.22735 0.23365 0.23900 0.24051 Eigenvalues --- 0.24299 0.24334 0.24900 0.24997 0.25014 Eigenvalues --- 0.25321 0.25595 0.25974 0.26680 0.27692 Eigenvalues --- 0.28207 0.28809 0.29542 0.30699 0.31476 Eigenvalues --- 0.32575 0.33755 0.33923 0.34275 0.34550 Eigenvalues --- 0.34568 0.34591 0.34738 0.34924 0.35101 Eigenvalues --- 0.35476 0.35495 0.35558 0.35579 0.35644 Eigenvalues --- 0.35658 0.35725 0.35893 0.36119 0.36377 Eigenvalues --- 0.36995 0.39806 0.40486 0.41924 0.42539 Eigenvalues --- 0.42876 0.43345 0.44232 0.45877 0.45954 Eigenvalues --- 0.46716 0.46981 0.47280 0.47561 0.47697 Eigenvalues --- 0.48026 0.49212 0.49516 0.50250 0.52589 Eigenvalues --- 0.52977 0.53314 0.54857 0.56700 0.60533 Eigenvalues --- 0.65097 0.65492 1.29972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.21046827D-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: 0.38993 0.61007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 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0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 -0.00000 0.00000 0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 -0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 0.00000 0.00000 -0.00000 0.00000 -3.12063 D105 3.13521 0.00000 -0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 -0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 0.00000 0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12440 -0.00000 -0.00000 0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 -0.00000 0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 -0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.063397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550225 2.613110 2 9 0 -3.555637 -0.925039 1.740166 3 9 0 -6.938570 -0.986904 -1.491859 4 8 0 -0.783425 0.307267 -1.221409 5 7 0 -2.204350 2.004703 0.784764 6 7 0 1.569342 -1.036720 0.238610 7 7 0 -1.995099 2.742733 -0.324966 8 7 0 -3.830415 3.466183 0.764822 9 7 0 8.697222 0.779586 -1.731497 10 6 0 -1.506736 -0.179295 -0.116405 11 6 0 -0.867494 -1.537583 0.291267 12 6 0 -1.388217 0.834176 1.047335 13 6 0 -2.976245 -0.397456 -0.489805 14 6 0 -0.783598 -2.491044 -0.903345 15 6 0 0.498882 -1.349174 0.899721 16 6 0 -3.934663 -0.764737 0.452954 17 6 0 -3.420155 -0.237150 -1.803062 18 6 0 2.669323 -0.932465 1.066503 19 6 0 -5.270033 -0.968935 0.152500 20 6 0 -4.751858 -0.433005 -2.158325 21 6 0 -3.307293 2.438480 1.413047 22 6 0 2.416521 -1.173448 2.389562 23 6 0 -5.651665 -0.795633 -1.169314 24 6 0 3.974131 -0.574148 0.479263 25 6 0 -2.994014 3.608050 -0.292433 26 6 0 5.158283 -0.666304 1.223013 27 6 0 4.034619 -0.132250 -0.848707 28 6 0 6.375591 -0.316984 0.660449 29 6 0 5.247466 0.218080 -1.422674 30 6 0 6.421305 0.127372 -0.666623 31 6 0 7.681994 0.488630 -1.256369 32 1 0 -1.519273 -1.969129 1.058053 33 1 0 -0.343967 1.144546 1.132529 34 1 0 -1.719489 0.407377 1.993870 35 1 0 -0.125532 -2.073291 -1.665972 36 1 0 -1.773749 -2.651118 -1.336005 37 1 0 -0.383483 -3.455187 -0.582665 38 1 0 -1.026871 1.242008 -1.341420 39 1 0 -2.694950 0.040078 -2.559033 40 1 0 -5.980307 -1.249779 0.919858 41 1 0 -5.093318 -0.309579 -3.178866 42 1 0 -3.675421 1.985388 2.323075 43 1 0 3.095860 -1.143147 3.228502 44 1 0 -3.115506 4.364831 -1.054025 45 1 0 5.135501 -1.024596 2.246362 46 1 0 3.117826 -0.065072 -1.422319 47 1 0 7.289737 -0.391503 1.238420 48 1 0 5.291168 0.562227 -2.449878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531038 4.239653 6.295540 0.000000 5 N 4.975625 3.364842 6.045292 2.987482 0.000000 6 N 2.561240 5.341587 8.682256 3.077901 4.877427 7 N 5.885765 4.489165 6.301566 2.864133 1.349064 8 N 7.045250 4.506620 5.880750 4.817469 2.186414 9 N 9.345176 12.848764 15.737086 9.506101 11.255077 10 C 3.802560 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569869 2.876207 6.369479 2.406368 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138202 6.363369 2.816329 5.007993 15 C 1.744520 4.162374 7.820906 2.981157 4.309196 16 C 5.225502 1.351396 3.585403 3.725987 3.282359 17 C 6.219733 3.611926 3.610848 2.754460 3.633309 18 C 2.534987 6.261310 9.942826 4.323535 5.697283 19 C 6.536944 2.337041 2.342702 4.862712 4.317487 20 C 7.373948 4.107466 2.352166 4.144186 4.592820 21 C 5.820468 3.388502 5.775630 4.225203 1.341412 22 C 1.715252 6.012495 10.130052 5.046908 5.833393 23 C 7.480777 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642670 11.096969 5.128696 6.702048 25 C 7.009194 4.999578 6.173471 4.079812 2.086778 26 C 4.698378 8.733086 12.401901 6.498225 7.844406 27 C 4.972927 8.058707 11.025196 4.852384 6.794080 28 C 6.073654 10.008237 13.503633 7.428499 8.889380 29 C 6.290335 9.423635 12.245662 6.034908 7.974608 30 C 6.755899 10.316955 13.431637 7.228297 8.946106 31 C 8.189582 11.715888 14.696718 8.467434 10.208061 32 H 2.789336 2.387924 6.069234 3.304451 4.041703 33 H 3.266283 3.868751 7.410754 2.536767 2.078903 34 H 3.217828 2.282792 6.429085 3.350262 2.061184 35 H 4.400575 4.968488 6.901307 2.509485 5.192074 36 H 4.818511 3.951873 5.428561 3.121844 5.134175 37 H 3.891685 4.675442 7.063160 3.837187 5.915727 38 H 5.159575 4.537281 6.319720 0.973349 2.547317 39 H 6.419043 4.489470 4.494647 2.348309 3.909146 40 H 6.954447 2.580191 2.608400 5.832409 4.986758 41 H 8.326224 5.190388 2.590312 4.773605 5.423320 42 H 5.678145 2.970643 5.834071 4.872689 2.128573 43 H 2.451378 6.819468 11.090357 6.079003 6.631218 44 H 7.964990 5.998662 6.591553 4.682995 3.127547 45 H 4.424013 8.706436 12.639577 6.988060 8.073806 46 H 4.904935 7.434780 10.098797 3.924125 6.122152 47 H 6.774503 10.870076 14.500126 8.468471 9.802311 48 H 7.116492 9.901232 12.364631 6.202808 8.290142 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050561 2.253753 0.000000 9 N 7.614917 10.961661 13.053394 0.000000 10 C 3.213015 2.969889 4.411978 10.375390 0.000000 11 C 2.488334 4.469042 5.834451 10.047121 1.555562 12 C 3.591858 2.427778 3.601611 10.461403 1.547727 13 C 4.647753 3.294026 4.151072 11.798180 1.531822 14 C 2.992565 5.403210 6.895972 10.063240 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082819 4.243679 12.912059 2.561590 17 C 5.450029 3.618737 4.525154 12.160168 2.551339 18 C 1.380664 6.099189 7.854025 6.862615 4.405225 19 C 6.840253 4.972891 4.702946 14.201795 3.854640 20 C 6.787293 4.587618 4.959588 13.510378 3.842477 21 C 6.102286 2.198889 1.322884 12.519923 3.526185 22 C 2.315815 6.493653 7.949224 7.761744 4.760268 23 C 7.360932 5.157852 5.022042 14.446035 4.320756 24 C 2.460670 6.876059 8.792995 5.387731 5.527263 25 C 6.533002 1.321992 1.355537 12.114293 4.072709 26 C 3.739887 8.073948 9.903740 4.831544 6.815694 27 C 2.842167 6.700546 8.798349 4.832249 5.589731 28 C 4.878114 8.966681 10.885118 3.509109 7.921713 29 C 4.226462 7.748134 9.886517 3.508771 6.890826 30 C 5.071104 8.820016 10.876325 2.595985 7.953025 31 C 6.475042 9.979710 12.061782 1.158054 9.283232 32 H 3.328726 4.933639 5.913542 10.941380 2.140798 33 H 3.036077 2.721163 4.204821 9.490992 2.159727 34 H 3.997844 3.302551 3.914442 11.069090 2.200615 35 H 2.752183 5.337383 7.093707 9.272766 2.810000 36 H 4.032611 5.492251 6.787099 11.025760 2.769229 37 H 3.215120 6.409206 7.848721 10.085252 3.494362 38 H 3.798607 2.054950 4.152478 9.742894 1.936758 39 H 5.212532 3.575639 4.906678 11.446103 2.725144 40 H 7.583317 5.776817 5.185206 15.052504 4.715148 41 H 7.523225 5.201953 5.603925 13.908995 4.717967 42 H 6.402005 3.226325 2.155210 13.075772 3.916645 43 H 3.358726 7.324279 8.676919 7.724878 5.770729 44 H 7.266048 2.101914 2.151016 12.363393 4.910840 45 H 4.092518 8.464629 10.136552 5.635982 7.100459 46 H 2.469937 5.935482 8.095146 5.651434 4.806769 47 H 5.842846 9.923497 11.779805 3.488964 8.902725 48 H 4.861748 7.896806 10.098046 3.487767 7.225403 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889627 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840429 4.494161 17 C 3.548720 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425496 5.880542 4.269910 2.216366 19 C 4.441280 4.372692 2.449614 4.853836 5.829520 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797926 2.527923 3.431177 6.002909 5.394144 22 C 3.914102 4.506457 6.162373 4.777034 2.434717 23 C 5.056884 5.074131 2.788933 5.161709 6.512798 24 C 4.940130 5.573227 7.019832 5.312446 3.585360 25 C 5.598243 3.473894 4.010405 6.515988 6.180260 26 C 6.159323 6.718553 8.317245 6.569400 4.720259 27 C 5.225439 5.825470 7.025052 5.364896 4.127874 28 C 7.354484 7.858216 9.422654 7.643689 5.971464 29 C 6.588830 7.107236 8.299310 6.631952 5.513516 30 C 7.537653 8.026571 9.413854 7.669600 6.301485 31 C 8.921573 9.364570 10.722445 8.981611 7.721616 32 H 1.094993 2.806387 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642581 34 H 2.721695 1.089874 2.897556 4.203640 3.033776 35 H 2.160619 4.172502 3.509752 1.090490 2.738068 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722375 38 H 3.227567 2.450112 2.685731 3.766533 3.750314 39 H 3.735347 3.917146 2.133604 3.577870 4.908519 40 H 5.159343 5.044444 3.426075 5.645405 6.479982 41 H 5.604231 5.735566 3.423560 5.339520 6.999166 42 H 4.942067 2.860787 3.752211 6.229837 5.529018 43 H 4.948849 5.364163 7.159073 5.825735 3.494277 44 H 6.457697 4.456991 4.797615 7.243171 7.037810 45 H 6.334154 6.888512 8.583725 6.863444 4.839115 46 H 4.581205 5.216537 6.173958 4.623395 3.728224 47 H 8.291623 8.766167 10.410437 8.612431 6.866409 48 H 7.060609 7.544444 8.550614 6.972590 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383901 2.789585 7.991878 0.000000 20 C 2.756200 1.392123 8.106967 2.428094 0.000000 21 C 3.402348 4.185104 6.870467 4.129383 4.804882 22 C 6.652446 7.247174 1.368380 8.008083 8.521573 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911134 7.745840 1.475048 9.258359 9.117000 25 C 4.534500 4.153211 7.384874 5.130986 4.785572 26 C 9.126025 9.106640 2.508039 10.487486 10.473718 27 C 8.099618 7.516345 2.484433 9.395691 8.888629 28 C 10.322057 10.101084 3.778904 11.674914 11.479507 29 C 9.423131 8.687898 3.763851 10.700840 10.047466 30 C 10.454443 9.913561 4.266655 11.771161 11.286220 31 C 11.808447 11.139270 5.704570 13.109707 12.500545 32 H 2.766010 3.846958 4.314983 3.986053 4.811899 33 H 4.123140 4.470986 3.660363 5.449164 5.722578 34 H 2.941984 4.210032 4.681544 4.229804 5.209821 35 H 4.551004 3.774221 4.071746 5.567076 4.933137 36 H 3.380585 2.959060 5.335420 4.155646 3.803337 37 H 4.574047 4.589826 4.289930 5.531754 5.540668 38 H 3.962582 2.851110 4.918158 5.012434 4.165157 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656691 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335828 4.693596 7.095676 3.997775 5.204833 43 H 7.568033 8.282266 2.213721 8.915173 9.545099 44 H 5.408740 4.672483 8.125407 5.877648 5.188097 45 H 9.249417 9.498271 2.735432 10.614259 10.840255 46 H 7.331015 6.551318 2.673530 8.582144 7.912585 47 H 11.258038 11.134461 4.655150 12.619845 12.511580 48 H 9.762337 8.771803 4.633909 10.984344 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838250 0.000000 23 C 4.756486 8.826323 0.000000 24 C 7.935177 2.536642 9.768460 0.000000 25 C 2.091578 7.702578 5.217706 8.163415 0.000000 26 C 9.018968 3.022464 11.072259 1.401382 9.328805 27 C 8.101102 3.766791 9.714266 1.400870 7.981288 28 C 10.095407 4.404270 12.175057 2.421977 10.203106 29 C 9.281993 4.948104 10.949103 2.422059 8.982835 30 C 10.213318 5.202950 12.118632 2.791746 10.045066 31 C 11.475719 6.616685 13.395647 4.229676 11.164098 32 H 4.769702 4.230425 4.838897 5.697233 5.924829 33 H 3.245652 3.817528 6.102003 4.693255 3.888716 34 H 2.642699 4.445465 5.187965 5.972833 4.134719 35 H 6.321396 4.870226 5.693613 4.863816 6.510947 36 H 5.984401 5.798424 4.302190 6.375510 6.461832 37 H 6.875089 4.677658 5.930525 5.330748 7.535809 38 H 3.770804 5.622419 5.056710 5.623463 3.250874 39 H 4.680248 7.217228 3.372224 7.354262 4.237610 40 H 4.581647 8.524822 2.163075 9.987064 5.829760 41 H 5.641576 9.388894 2.141564 9.781132 5.299659 42 H 1.081185 6.862537 4.882254 8.274450 3.152496 43 H 7.558063 1.079927 9.796977 2.941672 8.488665 44 H 3.135930 8.551851 5.751155 8.775389 1.080509 45 H 9.163410 2.726814 11.317342 2.162018 9.695148 46 H 7.455818 4.031223 8.803505 2.146726 7.219629 47 H 10.969793 5.068017 13.169677 3.406306 11.139815 48 H 9.611247 5.890360 11.100866 3.406729 9.087125 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805462 6.152688 8.075676 7.531709 8.391817 33 H 5.793282 4.972677 6.892851 6.217035 7.073930 34 H 7.003624 6.440589 8.236080 7.761898 8.569080 35 H 6.184217 4.662877 7.124707 5.846254 6.978731 36 H 7.651217 6.349747 8.708947 7.585333 8.679112 37 H 6.461385 5.534646 7.555046 6.775403 7.690702 38 H 6.962334 5.267829 7.825240 6.357856 7.561288 39 H 8.745062 6.945647 9.631577 8.025271 9.311012 40 H 11.157981 10.231101 12.393773 11.563086 12.578292 41 H 11.162397 9.422330 12.094472 10.502116 11.793592 42 H 9.288483 8.601703 10.444524 9.837272 10.692726 43 H 2.915982 4.304279 4.246654 5.302432 5.276817 44 H 9.947502 8.449270 10.720995 9.341881 10.443031 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399590 3.328944 0.000000 34 H 9.947790 2.561956 1.782522 0.000000 35 H 8.227313 3.061646 4.270105 4.699878 0.000000 36 H 9.963706 2.502275 4.748158 4.521659 1.777465 37 H 9.003303 2.488040 4.909277 4.831443 1.774747 38 H 8.741804 4.038729 2.568322 3.507205 3.450934 39 H 10.468004 4.301447 4.513824 4.670691 3.444676 40 H 13.943332 4.520773 6.127508 4.696194 6.453145 41 H 12.943791 5.786137 6.577153 6.217229 5.484380 42 H 12.001816 4.678403 3.636344 2.534594 6.707241 43 H 6.618866 5.166484 4.632392 5.207305 5.932825 44 H 11.473965 6.864975 4.778355 5.186518 7.124874 45 H 4.587331 6.825704 5.997530 7.007509 6.639623 46 H 4.600626 5.592885 4.469277 5.940805 3.822523 47 H 2.674411 8.950983 7.787432 9.076071 8.139418 48 H 2.673186 8.068175 6.702797 8.301818 6.074628 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096279 4.633119 2.389499 0.000000 40 H 4.974716 6.200472 5.988231 4.955803 0.000000 41 H 4.460771 6.230382 4.724364 2.501723 4.297704 42 H 6.205031 6.991426 4.582135 5.346077 4.212816 43 H 6.842646 5.654764 6.600763 8.272187 9.365790 44 H 7.148661 8.296916 3.767893 4.598413 6.605084 45 H 7.950891 6.661107 7.482279 9.248855 11.196942 46 H 5.533768 4.945408 4.346667 5.923811 9.469179 47 H 9.689185 8.460544 8.859453 10.691160 13.301586 48 H 7.840877 7.199150 6.450457 8.003915 11.903136 41 42 43 44 45 41 H 0.000000 42 H 6.127696 0.000000 43 H 10.431292 7.513839 0.000000 44 H 5.502435 4.168940 9.341249 0.000000 45 H 11.600564 9.311188 2.266890 10.393151 0.000000 46 H 8.400483 8.023750 4.774188 7.655985 4.295454 47 H 13.147592 11.272124 4.702552 11.668209 2.461196 48 H 10.446484 10.257007 6.322316 9.331687 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306378054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2402 727. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000715 -0.000003117 -0.000002016 2 9 0.000000521 -0.000002422 -0.000000090 3 9 -0.000000253 0.000001292 0.000000679 4 8 -0.000000355 0.000001405 0.000000655 5 7 0.000000149 -0.000001193 0.000003004 6 7 0.000000150 -0.000000198 -0.000001493 7 7 -0.000000336 0.000000220 0.000003873 8 7 -0.000000061 -0.000001181 0.000005264 9 7 -0.000000445 0.000002774 -0.000001173 10 6 0.000000120 -0.000000006 0.000000294 11 6 0.000000209 -0.000000401 -0.000001517 12 6 0.000000216 -0.000001435 0.000001480 13 6 -0.000000022 0.000000385 0.000000425 14 6 -0.000000047 0.000001007 -0.000002742 15 6 0.000000236 -0.000001145 -0.000001682 16 6 0.000000094 -0.000000902 0.000000303 17 6 -0.000000567 0.000001929 0.000000496 18 6 0.000000502 -0.000001087 -0.000001662 19 6 0.000000030 -0.000000596 0.000000157 20 6 -0.000000538 0.000002245 0.000000825 21 6 0.000000104 -0.000001928 0.000003975 22 6 0.000000722 -0.000002785 -0.000002047 23 6 -0.000000206 0.000000989 0.000000572 24 6 0.000000106 -0.000000324 -0.000001629 25 6 -0.000000324 0.000000066 0.000005389 26 6 0.000000306 -0.000001114 -0.000002055 27 6 -0.000000191 0.000001294 -0.000001045 28 6 0.000000199 -0.000000321 -0.000001927 29 6 -0.000000381 0.000002080 -0.000000938 30 6 -0.000000106 0.000001300 -0.000001393 31 6 -0.000000502 0.000002045 -0.000001197 32 1 0.000000401 -0.000001433 -0.000001920 33 1 0.000000189 -0.000001428 0.000001589 34 1 0.000000458 -0.000002614 0.000001054 35 1 -0.000000262 0.000002014 -0.000002409 36 1 -0.000000158 0.000001467 -0.000002693 37 1 0.000000113 0.000000676 -0.000004029 38 1 -0.000000447 0.000001550 0.000001908 39 1 -0.000000630 0.000002903 0.000000839 40 1 0.000000352 -0.000001591 0.000000110 41 1 -0.000000772 0.000003482 0.000001048 42 1 0.000000418 -0.000003164 0.000003525 43 1 0.000000919 -0.000003722 -0.000002078 44 1 -0.000000597 0.000001016 0.000006256 45 1 0.000000648 -0.000002370 -0.000002433 46 1 -0.000000344 0.000001945 -0.000000774 47 1 0.000000337 -0.000000973 -0.000002218 48 1 -0.000000670 0.000003367 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000041 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= -2.64D-11 DEPred=-1.06D-11 R= 2.48D+00 Trust test= 2.48D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00256 0.00349 0.00461 0.00535 Eigenvalues --- 0.00780 0.00938 0.01290 0.01456 0.01476 Eigenvalues --- 0.01551 0.01809 0.01899 0.02088 0.02098 Eigenvalues --- 0.02143 0.02149 0.02155 0.02185 0.02190 Eigenvalues --- 0.02195 0.02199 0.02206 0.02213 0.02233 Eigenvalues --- 0.02237 0.02261 0.02273 0.02282 0.02304 Eigenvalues --- 0.02487 0.02508 0.02559 0.02803 0.04044 Eigenvalues --- 0.04876 0.05095 0.05257 0.05639 0.05653 Eigenvalues --- 0.05715 0.05812 0.06717 0.06900 0.07060 Eigenvalues --- 0.07724 0.08494 0.08581 0.09219 0.12430 Eigenvalues --- 0.14200 0.14840 0.15843 0.15950 0.15976 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16023 0.16030 0.16089 0.16287 0.17175 Eigenvalues --- 0.17598 0.19518 0.20142 0.20377 0.22081 Eigenvalues --- 0.22469 0.22743 0.23346 0.23878 0.24071 Eigenvalues --- 0.24308 0.24432 0.24894 0.24974 0.25004 Eigenvalues --- 0.25355 0.25620 0.25979 0.26806 0.27714 Eigenvalues --- 0.28132 0.28794 0.29515 0.30623 0.31486 Eigenvalues --- 0.32542 0.33681 0.33883 0.34184 0.34547 Eigenvalues --- 0.34566 0.34594 0.34726 0.34922 0.35180 Eigenvalues --- 0.35476 0.35495 0.35544 0.35587 0.35644 Eigenvalues --- 0.35654 0.35742 0.35907 0.36117 0.36368 Eigenvalues --- 0.37121 0.39779 0.40763 0.41929 0.42524 Eigenvalues --- 0.42816 0.43294 0.44329 0.45914 0.46010 Eigenvalues --- 0.46735 0.46793 0.47289 0.47521 0.47651 Eigenvalues --- 0.48082 0.49335 0.49604 0.50273 0.52459 Eigenvalues --- 0.52946 0.53324 0.54856 0.56645 0.60447 Eigenvalues --- 0.64680 0.65562 1.29761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.72526201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70108 0.29892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 -0.00000 1.94884 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A22 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 0.00000 0.00000 1.87771 A24 1.89419 -0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 -0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 -0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 -0.00000 -0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 -0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 0.00000 0.00000 -0.00000 0.00000 2.06685 A52 2.12463 -0.00000 -0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -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 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.281734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550230 2.613108 2 9 0 -3.555636 -0.925037 1.740167 3 9 0 -6.938572 -0.986900 -1.491854 4 8 0 -0.783426 0.307263 -1.221413 5 7 0 -2.204346 2.004702 0.784761 6 7 0 1.569341 -1.036724 0.238609 7 7 0 -1.995098 2.742729 -0.324971 8 7 0 -3.830406 3.466187 0.764826 9 7 0 8.697220 0.779596 -1.731491 10 6 0 -1.506736 -0.179297 -0.116408 11 6 0 -0.867495 -1.537586 0.291264 12 6 0 -1.388214 0.834174 1.047332 13 6 0 -2.976246 -0.397457 -0.489805 14 6 0 -0.783599 -2.491047 -0.903348 15 6 0 0.498881 -1.349178 0.899719 16 6 0 -3.934663 -0.764735 0.452956 17 6 0 -3.420157 -0.237153 -1.803062 18 6 0 2.669322 -0.932468 1.066502 19 6 0 -5.270034 -0.968931 0.152504 20 6 0 -4.751861 -0.433006 -2.158324 21 6 0 -3.307285 2.438484 1.413049 22 6 0 2.416519 -1.173451 2.389561 23 6 0 -5.651667 -0.795631 -1.169311 24 6 0 3.974130 -0.574149 0.479263 25 6 0 -2.994009 3.608050 -0.292434 26 6 0 5.158281 -0.666302 1.223015 27 6 0 4.034618 -0.132251 -0.848707 28 6 0 6.375589 -0.316980 0.660452 29 6 0 5.247465 0.218081 -1.422672 30 6 0 6.421303 0.127376 -0.666620 31 6 0 7.681992 0.488637 -1.256365 32 1 0 -1.519274 -1.969132 1.058050 33 1 0 -0.343963 1.144543 1.132524 34 1 0 -1.719485 0.407376 1.993867 35 1 0 -0.125533 -2.073293 -1.665975 36 1 0 -1.773750 -2.651120 -1.336009 37 1 0 -0.383484 -3.455190 -0.582669 38 1 0 -1.026871 1.242004 -1.341424 39 1 0 -2.694953 0.040073 -2.559035 40 1 0 -5.980307 -1.249773 0.919862 41 1 0 -5.093322 -0.309581 -3.178864 42 1 0 -3.675410 1.985394 2.323080 43 1 0 3.095858 -1.143149 3.228502 44 1 0 -3.115503 4.364830 -1.054027 45 1 0 5.135499 -1.024593 2.246364 46 1 0 3.117826 -0.065075 -1.422320 47 1 0 7.289735 -0.391496 1.238425 48 1 0 5.291168 0.562228 -2.449876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741152 4.679107 0.000000 4 O 4.531040 4.239654 6.295540 0.000000 5 N 4.975624 3.364840 6.045292 2.987482 0.000000 6 N 2.561240 5.341586 8.682257 3.077902 4.877425 7 N 5.885765 4.489162 6.301563 2.864132 1.349064 8 N 7.045248 4.506621 5.880755 4.817471 2.186414 9 N 9.345176 12.848761 15.737088 9.506100 11.255069 10 C 3.802560 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387201 3.818182 12 C 3.569868 2.876206 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953179 4.138205 6.363371 2.816328 5.007993 15 C 1.744520 4.162373 7.820906 2.981159 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282358 17 C 6.219732 3.611926 3.610847 2.754460 3.633310 18 C 2.534987 6.261308 9.942826 4.323536 5.697279 19 C 6.536942 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592820 21 C 5.820465 3.388503 5.775635 4.225205 1.341412 22 C 1.715253 6.012492 10.130050 5.046910 5.833390 23 C 7.480775 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642668 11.096970 5.128697 6.702043 25 C 7.009194 4.999576 6.173471 4.079813 2.086778 26 C 4.698378 8.733082 12.401901 6.498226 7.844400 27 C 4.972927 8.058705 11.025197 4.852384 6.794076 28 C 6.073654 10.008233 13.503633 7.428499 8.889373 29 C 6.290334 9.423633 12.245664 6.034908 7.974602 30 C 6.755899 10.316952 13.431638 7.228297 8.946099 31 C 8.189582 11.715885 14.696720 8.467434 10.208053 32 H 2.789336 2.387925 6.069232 3.304451 4.041703 33 H 3.266283 3.868750 7.410754 2.536767 2.078903 34 H 3.217826 2.282792 6.429085 3.350262 2.061184 35 H 4.400575 4.968491 6.901309 2.509484 5.192073 36 H 4.818511 3.951877 5.428563 3.121843 5.134175 37 H 3.891685 4.675445 7.063162 3.837186 5.915727 38 H 5.159577 4.537281 6.319719 0.973349 2.547316 39 H 6.419043 4.489470 4.494647 2.348309 3.909148 40 H 6.954444 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423321 42 H 5.678141 2.970646 5.834079 4.872691 2.128573 43 H 2.451378 6.819463 11.090354 6.079004 6.631214 44 H 7.964990 5.998660 6.591552 4.682996 3.127547 45 H 4.424013 8.706432 12.639576 6.988061 8.073799 46 H 4.904935 7.434779 10.098799 3.924126 6.122148 47 H 6.774503 10.870072 14.500126 8.468471 9.802303 48 H 7.116492 9.901230 12.364633 6.202808 8.290136 6 7 8 9 10 6 N 0.000000 7 N 5.225621 0.000000 8 N 7.050559 2.253753 0.000000 9 N 7.614917 10.961654 13.053382 0.000000 10 C 3.213015 2.969888 4.411980 10.375388 0.000000 11 C 2.488334 4.469041 5.834453 10.047121 1.555562 12 C 3.591855 2.427778 3.601611 10.461396 1.547727 13 C 4.647754 3.294024 4.151076 11.798180 1.531822 14 C 2.992566 5.403208 6.895975 10.063243 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082817 4.243682 12.912058 2.561590 17 C 5.450030 3.618736 4.525160 12.160170 2.551339 18 C 1.380664 6.099187 7.854020 6.862615 4.405224 19 C 6.840253 4.972888 4.702950 14.201795 3.854640 20 C 6.787294 4.587616 4.959595 13.510380 3.842477 21 C 6.102283 2.198889 1.322884 12.519912 3.526187 22 C 2.315815 6.493651 7.949218 7.761744 4.760267 23 C 7.360932 5.157849 5.022048 14.446036 4.320756 24 C 2.460670 6.876057 8.792988 5.387731 5.527261 25 C 6.533001 1.321992 1.355537 12.114285 4.072710 26 C 3.739887 8.073944 9.903731 4.831544 6.815693 27 C 2.842167 6.700544 8.798343 4.832249 5.589729 28 C 4.878114 8.966676 10.885108 3.509109 7.921711 29 C 4.226462 7.748130 9.886510 3.508771 6.890825 30 C 5.071104 8.820011 10.876315 2.595985 7.953023 31 C 6.475042 9.979704 12.061771 1.158054 9.283230 32 H 3.328726 4.933639 5.913544 10.941380 2.140798 33 H 3.036074 2.721164 4.204820 9.490984 2.159727 34 H 3.997841 3.302551 3.914442 11.069082 2.200615 35 H 2.752184 5.337381 7.093710 9.272769 2.810000 36 H 4.032612 5.492249 6.787104 11.025763 2.769229 37 H 3.215121 6.409205 7.848724 10.085256 3.494362 38 H 3.798608 2.054949 4.152479 9.742891 1.936758 39 H 5.212534 3.575638 4.906685 11.446106 2.725144 40 H 7.583317 5.776814 5.185209 15.052502 4.715148 41 H 7.523226 5.201951 5.603933 13.908999 4.717967 42 H 6.402002 3.226326 2.155210 13.075759 3.916648 43 H 3.358726 7.324278 8.676912 7.724878 5.770727 44 H 7.266048 2.101914 2.151016 12.363385 4.910840 45 H 4.092518 8.464625 10.136543 5.635982 7.100457 46 H 2.469937 5.935480 8.095143 5.651433 4.806768 47 H 5.842846 9.923492 11.779794 3.488964 8.902723 48 H 4.861748 7.896802 10.098039 3.487767 7.225402 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902282 3.059712 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167169 3.064995 1.393648 3.840431 4.494160 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425493 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829519 20 C 4.723227 4.816232 2.436807 4.643016 6.145021 21 C 4.797927 2.527923 3.431181 6.002912 5.394143 22 C 3.914102 4.506454 6.162372 4.777035 2.434717 23 C 5.056884 5.074131 2.788933 5.161710 6.512798 24 C 4.940130 5.573222 7.019832 5.312447 3.585360 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159323 6.718547 8.317244 6.569403 4.720259 27 C 5.225439 5.825465 7.025052 5.364897 4.127874 28 C 7.354484 7.858210 9.422653 7.643691 5.971464 29 C 6.588830 7.107230 8.299310 6.631954 5.513516 30 C 7.537653 8.026565 9.413854 7.669602 6.301485 31 C 8.921573 9.364563 10.722444 8.981613 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721694 1.089874 2.897556 4.203640 3.033774 35 H 2.160619 4.172501 3.509753 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766532 3.750315 39 H 3.735346 3.917147 2.133605 3.577868 4.908520 40 H 5.159343 5.044443 3.426075 5.645408 6.479982 41 H 5.604230 5.735567 3.423561 5.339520 6.999166 42 H 4.942069 2.860788 3.752217 6.229841 5.529016 43 H 4.948849 5.364159 7.159072 5.825736 3.494277 44 H 6.457698 4.456991 4.797615 7.243171 7.037810 45 H 6.334154 6.888506 8.583724 6.863446 4.839115 46 H 4.581205 5.216533 6.173959 4.623396 3.728224 47 H 8.291624 8.766161 10.410436 8.612434 6.866409 48 H 7.060609 7.544439 8.550614 6.972592 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767542 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402351 4.185110 6.870461 4.129387 4.804889 22 C 6.652443 7.247174 1.368380 8.008080 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745841 1.475048 9.258358 9.117001 25 C 4.534499 4.153214 7.384872 5.130985 4.785574 26 C 9.126023 9.106641 2.508038 10.487484 10.473719 27 C 8.099617 7.516347 2.484433 9.395691 8.888631 28 C 10.322055 10.101085 3.778904 11.674913 11.479508 29 C 9.423130 8.687900 3.763851 10.700840 10.047469 30 C 10.454441 9.913562 4.266655 11.771160 11.286222 31 C 11.808446 11.139271 5.704570 13.109706 12.500547 32 H 2.766010 3.846956 4.314983 3.986052 4.811898 33 H 4.123140 4.470986 3.660358 5.449164 5.722578 34 H 2.941983 4.210033 4.681539 4.229804 5.209821 35 H 4.551007 3.774222 4.071748 5.567079 4.933139 36 H 3.380589 2.959059 5.335421 4.155650 3.803338 37 H 4.574050 4.589826 4.289932 5.531756 5.540668 38 H 3.962582 2.851110 4.918159 5.012433 4.165157 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335834 4.693604 7.095669 3.997782 5.204842 43 H 7.568030 8.282265 2.213721 8.915170 9.545097 44 H 5.408739 4.672484 8.125405 5.877646 5.188098 45 H 9.249414 9.498271 2.735432 10.614257 10.840255 46 H 7.331015 6.551320 2.673530 8.582145 7.912588 47 H 11.258036 11.134462 4.655150 12.619843 12.511581 48 H 9.762337 8.771805 4.633909 10.984344 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756491 8.826321 0.000000 24 C 7.935170 2.536641 9.768461 0.000000 25 C 2.091578 7.702575 5.217706 8.163411 0.000000 26 C 9.018958 3.022464 11.072259 1.401382 9.328800 27 C 8.101096 3.766791 9.714267 1.400870 7.981284 28 C 10.095396 4.404270 12.175058 2.421977 10.203099 29 C 9.281985 4.948104 10.949105 2.422059 8.982830 30 C 10.213309 5.202950 12.118632 2.791746 10.045059 31 C 11.475709 6.616685 13.395648 4.229676 11.164090 32 H 4.769705 4.230426 4.838896 5.697233 5.924830 33 H 3.245651 3.817526 6.102003 4.693249 3.888716 34 H 2.642699 4.445460 5.187965 5.972827 4.134719 35 H 6.321398 4.870228 5.693615 4.863817 6.510947 36 H 5.984406 5.798425 4.302193 6.375512 6.461833 37 H 6.875092 4.677660 5.930527 5.330750 7.535810 38 H 3.770805 5.622420 5.056710 5.623462 3.250875 39 H 4.680254 7.217228 3.372224 7.354263 4.237614 40 H 4.581650 8.524819 2.163075 9.987062 5.829758 41 H 5.641582 9.388894 2.141564 9.781133 5.299662 42 H 1.081186 6.862530 4.882262 8.274441 3.152496 43 H 7.558055 1.079927 9.796975 2.941672 8.488661 44 H 3.135929 8.551849 5.751154 8.775386 1.080509 45 H 9.163400 2.726814 11.317341 2.162018 9.695142 46 H 7.455815 4.031223 8.803507 2.146726 7.219627 47 H 10.969781 5.068017 13.169677 3.406306 11.139807 48 H 9.611239 5.890360 11.100868 3.406729 9.087120 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805463 6.152688 8.075677 7.531709 8.391818 33 H 5.793275 4.972671 6.892843 6.217028 7.073923 34 H 7.003617 6.440584 8.236073 7.761892 8.569073 35 H 6.184220 4.662878 7.124710 5.846256 6.978734 36 H 7.651219 6.349749 8.708949 7.585334 8.679114 37 H 6.461389 5.534648 7.555050 6.775405 7.690706 38 H 6.962333 5.267829 7.825238 6.357855 7.561287 39 H 8.745064 6.945649 9.631579 8.025273 9.311014 40 H 11.157978 10.231101 12.393771 11.563085 12.578291 41 H 11.162398 9.422333 12.094474 10.502119 11.793595 42 H 9.288472 8.601696 10.444512 9.837263 10.692715 43 H 2.915982 4.304279 4.246654 5.302432 5.276817 44 H 9.947497 8.449268 10.720989 9.341877 10.443025 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399581 3.328945 0.000000 34 H 9.947783 2.561958 1.782522 0.000000 35 H 8.227315 3.061646 4.270103 4.699877 0.000000 36 H 9.963708 2.502275 4.748158 4.521660 1.777465 37 H 9.003307 2.488040 4.909276 4.831443 1.774747 38 H 8.741802 4.038729 2.568322 3.507204 3.450933 39 H 10.468006 4.301445 4.513824 4.670692 3.444676 40 H 13.943330 4.520773 6.127507 4.696194 6.453148 41 H 12.943794 5.786135 6.577153 6.217230 5.484381 42 H 12.001803 4.678407 3.636342 2.534593 6.707244 43 H 6.618866 5.166484 4.632389 5.207300 5.932827 44 H 11.473958 6.864975 4.778356 5.186518 7.124874 45 H 4.587331 6.825705 5.997524 7.007502 6.639625 46 H 4.600626 5.592885 4.469272 5.940801 3.822523 47 H 2.674411 8.950984 7.787424 9.076063 8.139421 48 H 2.673186 8.068175 6.702790 8.301812 6.074630 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964123 4.801384 0.000000 39 H 3.096276 4.633117 2.389500 0.000000 40 H 4.974721 6.200475 5.988230 4.955803 0.000000 41 H 4.460771 6.230381 4.724364 2.501723 4.297704 42 H 6.205038 6.991430 4.582136 5.346084 4.212823 43 H 6.842647 5.654766 6.600763 8.272187 9.365786 44 H 7.148662 8.296916 3.767893 4.598416 6.605082 45 H 7.950893 6.661111 7.482278 9.248856 11.196939 46 H 5.533768 4.945408 4.346667 5.923814 9.469179 47 H 9.689188 8.460549 8.859451 10.691162 13.301584 48 H 7.840879 7.199152 6.450456 8.003917 11.903136 41 42 43 44 45 41 H 0.000000 42 H 6.127705 0.000000 43 H 10.431291 7.513829 0.000000 44 H 5.502437 4.168940 9.341246 0.000000 45 H 11.600565 9.311177 2.266889 10.393146 0.000000 46 H 8.400486 8.023745 4.774188 7.655984 4.295453 47 H 13.147594 11.272110 4.702552 11.668202 2.461196 48 H 10.446488 10.256999 6.322316 9.331682 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307203746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2433 728. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000713 -0.000003039 -0.000002012 2 9 0.000000519 -0.000002423 -0.000000105 3 9 -0.000000241 0.000001279 0.000000676 4 8 -0.000000333 0.000001370 0.000000672 5 7 0.000000199 -0.000001168 0.000003067 6 7 0.000000155 -0.000000140 -0.000001548 7 7 -0.000000322 0.000000359 0.000003945 8 7 -0.000000141 -0.000001322 0.000005160 9 7 -0.000000472 0.000002725 -0.000001181 10 6 0.000000110 0.000000022 0.000000267 11 6 0.000000258 -0.000000463 -0.000001533 12 6 0.000000226 -0.000001450 0.000001496 13 6 0.000000022 0.000000382 0.000000396 14 6 -0.000000042 0.000001013 -0.000002738 15 6 0.000000236 -0.000001175 -0.000001635 16 6 0.000000043 -0.000000930 0.000000314 17 6 -0.000000571 0.000001957 0.000000505 18 6 0.000000462 -0.000001040 -0.000001705 19 6 0.000000066 -0.000000613 0.000000178 20 6 -0.000000570 0.000002241 0.000000855 21 6 0.000000025 -0.000001933 0.000003977 22 6 0.000000721 -0.000002856 -0.000002021 23 6 -0.000000212 0.000000992 0.000000540 24 6 0.000000118 -0.000000288 -0.000001613 25 6 -0.000000257 0.000000111 0.000005394 26 6 0.000000260 -0.000001126 -0.000002055 27 6 -0.000000212 0.000001292 -0.000000984 28 6 0.000000196 -0.000000367 -0.000001846 29 6 -0.000000444 0.000002101 -0.000000997 30 6 -0.000000159 0.000001273 -0.000001385 31 6 -0.000000351 0.000002119 -0.000001245 32 1 0.000000402 -0.000001422 -0.000001914 33 1 0.000000201 -0.000001438 0.000001591 34 1 0.000000457 -0.000002606 0.000001065 35 1 -0.000000268 0.000002011 -0.000002408 36 1 -0.000000157 0.000001474 -0.000002693 37 1 0.000000108 0.000000668 -0.000004024 38 1 -0.000000455 0.000001560 0.000001897 39 1 -0.000000626 0.000002925 0.000000851 40 1 0.000000347 -0.000001604 0.000000100 41 1 -0.000000767 0.000003487 0.000001049 42 1 0.000000422 -0.000003184 0.000003498 43 1 0.000000913 -0.000003757 -0.000002074 44 1 -0.000000596 0.000001024 0.000006249 45 1 0.000000659 -0.000002377 -0.000002456 46 1 -0.000000344 0.000001957 -0.000000777 47 1 0.000000357 -0.000000989 -0.000002228 48 1 -0.000000657 0.000003368 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000053 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= 5.00D-11 DEPred=-2.28D-12 R=-2.19D+01 Trust test=-2.19D+01 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00240 0.00277 0.00443 0.00587 Eigenvalues --- 0.00779 0.00938 0.01269 0.01440 0.01485 Eigenvalues --- 0.01561 0.01813 0.01932 0.02089 0.02101 Eigenvalues --- 0.02147 0.02149 0.02162 0.02186 0.02189 Eigenvalues --- 0.02194 0.02200 0.02208 0.02214 0.02230 Eigenvalues --- 0.02238 0.02261 0.02272 0.02282 0.02304 Eigenvalues --- 0.02469 0.02504 0.02604 0.02806 0.04045 Eigenvalues --- 0.04885 0.05130 0.05261 0.05639 0.05671 Eigenvalues --- 0.05715 0.05812 0.06721 0.06936 0.07221 Eigenvalues --- 0.07741 0.08445 0.08685 0.09226 0.12487 Eigenvalues --- 0.14352 0.15031 0.15885 0.15947 0.15974 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16029 0.16034 0.16094 0.16303 0.17204 Eigenvalues --- 0.17456 0.19392 0.20359 0.20935 0.22080 Eigenvalues --- 0.22478 0.22741 0.23320 0.23836 0.24046 Eigenvalues --- 0.24291 0.24354 0.24907 0.24998 0.25043 Eigenvalues --- 0.25338 0.25648 0.25977 0.26795 0.27695 Eigenvalues --- 0.28321 0.28913 0.29561 0.30697 0.31515 Eigenvalues --- 0.32638 0.33743 0.33932 0.34211 0.34555 Eigenvalues --- 0.34572 0.34601 0.34765 0.34923 0.35132 Eigenvalues --- 0.35477 0.35495 0.35566 0.35576 0.35637 Eigenvalues --- 0.35661 0.35729 0.35913 0.36123 0.36375 Eigenvalues --- 0.37046 0.39793 0.40558 0.41930 0.42528 Eigenvalues --- 0.42930 0.43429 0.44344 0.45862 0.45973 Eigenvalues --- 0.46718 0.46777 0.47255 0.47523 0.47650 Eigenvalues --- 0.48082 0.49257 0.49464 0.50191 0.52482 Eigenvalues --- 0.52954 0.53263 0.54846 0.56658 0.60460 Eigenvalues --- 0.64614 0.65548 1.29745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.09086362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41599343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.483350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758171 -1.550196 2.613121 2 9 0 -3.555647 -0.925064 1.740156 3 9 0 -6.938550 -0.986913 -1.491900 4 8 0 -0.783418 0.307299 -1.221379 5 7 0 -2.204375 2.004706 0.784794 6 7 0 1.569347 -1.036704 0.238617 7 7 0 -1.995104 2.742757 -0.324918 8 7 0 -3.830479 3.466142 0.764813 9 7 0 8.697234 0.779516 -1.731539 10 6 0 -1.506735 -0.179278 -0.116387 11 6 0 -0.867488 -1.537565 0.291279 12 6 0 -1.388235 0.834183 1.047364 13 6 0 -2.976240 -0.397445 -0.489803 14 6 0 -0.783589 -2.491022 -0.903336 15 6 0 0.498888 -1.349153 0.899731 16 6 0 -3.934663 -0.764748 0.452943 17 6 0 -3.420140 -0.237124 -1.803061 18 6 0 2.669331 -0.932450 1.066506 19 6 0 -5.270029 -0.968953 0.152475 20 6 0 -4.751839 -0.432985 -2.158338 21 6 0 -3.307354 2.438444 1.413042 22 6 0 2.416531 -1.173427 2.389566 23 6 0 -5.651650 -0.795635 -1.169341 24 6 0 3.974140 -0.574145 0.479259 25 6 0 -2.994042 3.608048 -0.292409 26 6 0 5.158290 -0.666273 1.223015 27 6 0 4.034629 -0.132291 -0.848725 28 6 0 6.375599 -0.316971 0.660442 29 6 0 5.247477 0.218021 -1.422701 30 6 0 6.421314 0.127339 -0.666646 31 6 0 7.682005 0.488577 -1.256402 32 1 0 -1.519265 -1.969117 1.058064 33 1 0 -0.343988 1.144561 1.132569 34 1 0 -1.719512 0.407374 1.993892 35 1 0 -0.125528 -2.073262 -1.665964 36 1 0 -1.773740 -2.651101 -1.335994 37 1 0 -0.383466 -3.455163 -0.582661 38 1 0 -1.026866 1.242040 -1.341382 39 1 0 -2.694931 0.040121 -2.559023 40 1 0 -5.980308 -1.249814 0.919821 41 1 0 -5.093290 -0.309547 -3.178880 42 1 0 -3.675502 1.985328 2.323050 43 1 0 3.095872 -1.143129 3.228506 44 1 0 -3.115526 4.364837 -1.053994 45 1 0 5.135507 -1.024529 2.246377 46 1 0 3.117837 -0.065135 -1.422341 47 1 0 7.289744 -0.391469 1.238417 48 1 0 5.291181 0.562132 -2.449917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445434 0.000000 3 F 8.741167 4.679107 0.000000 4 O 4.531023 4.239654 6.295540 0.000000 5 N 4.975619 3.364848 6.045291 2.987480 0.000000 6 N 2.561240 5.341596 8.682251 3.077895 4.877444 7 N 5.885749 4.489180 6.301583 2.864137 1.349065 8 N 7.045253 4.506607 5.880694 4.817450 2.186414 9 N 9.345177 12.848787 15.737072 9.506103 11.255136 10 C 3.802556 2.863736 5.661177 1.407463 2.463456 11 C 2.834410 3.114579 6.351436 2.387200 3.818182 12 C 3.569862 2.876210 6.369478 2.406367 1.450914 13 C 4.990270 2.363643 4.129355 2.416679 2.826783 14 C 3.953182 4.138186 6.363356 2.816336 5.007992 15 C 1.744520 4.162381 7.820908 2.981149 4.309200 16 C 5.225513 1.351396 3.585402 3.725988 3.282362 17 C 6.219735 3.611926 3.610847 2.754461 3.633302 18 C 2.534987 6.261327 9.942826 4.323525 5.697303 19 C 6.536958 2.337041 2.342702 4.862712 4.317489 20 C 7.373954 4.107466 2.352166 4.144186 4.592814 21 C 5.820475 3.388485 5.775581 4.225187 1.341412 22 C 1.715252 6.012515 10.130060 5.046895 5.833403 23 C 7.480788 3.588197 1.340426 4.991880 4.852243 24 C 3.981017 7.642689 11.096965 5.128690 6.702079 25 C 7.009186 4.999582 6.173458 4.079802 2.086778 26 C 4.698378 8.733104 12.401899 6.498214 7.844424 27 C 4.972928 8.058727 11.025186 4.852390 6.794138 28 C 6.073656 10.008256 13.503627 7.428491 8.889409 29 C 6.290336 9.423656 12.245649 6.034914 7.974671 30 C 6.755900 10.316976 13.431626 7.228297 8.946155 31 C 8.189584 11.715910 14.696706 8.467436 10.208116 32 H 2.789339 2.387917 6.069242 3.304451 4.041698 33 H 3.266267 3.868754 7.410753 2.536765 2.078903 34 H 3.217831 2.282797 6.429086 3.350262 2.061184 35 H 4.400579 4.968474 6.901284 2.509491 5.192075 36 H 4.818514 3.951847 5.428544 3.121859 5.134173 37 H 3.891691 4.675426 7.063151 3.837192 5.915726 38 H 5.159558 4.537284 6.319723 0.973349 2.547314 39 H 6.419042 4.489471 4.494647 2.348310 3.909137 40 H 6.954465 2.580192 2.608399 5.832410 4.986763 41 H 8.326229 5.190387 2.590312 4.773605 5.423312 42 H 5.678162 2.970608 5.833999 4.872670 2.128573 43 H 2.451377 6.819490 11.090368 6.078989 6.631230 44 H 7.964978 5.998669 6.591548 4.682986 3.127548 45 H 4.424014 8.706452 12.639580 6.988044 8.073807 46 H 4.904935 7.434800 10.098784 3.924141 6.122224 47 H 6.774504 10.870095 14.500122 8.468460 9.802332 48 H 7.116493 9.901254 12.364613 6.202822 8.290219 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050576 2.253753 0.000000 9 N 7.614915 10.961705 13.053479 0.000000 10 C 3.213019 2.969895 4.411959 10.375403 0.000000 11 C 2.488333 4.469047 5.834435 10.047117 1.555562 12 C 3.591877 2.427778 3.601610 10.461451 1.547728 13 C 4.647753 3.294038 4.151035 11.798183 1.531822 14 C 2.992559 5.403219 6.895945 10.063217 2.546839 15 C 1.296372 4.946058 6.476780 8.869481 2.534487 16 C 5.514891 4.082836 4.243648 12.912069 2.561590 17 C 5.450024 3.618747 4.525101 12.160156 2.551340 18 C 1.380664 6.099194 7.854054 6.862616 4.405228 19 C 6.840254 4.972910 4.702906 14.201798 3.854640 20 C 6.787287 4.587630 4.959527 13.510361 3.842477 21 C 6.102306 2.198889 1.322884 12.520006 3.526166 22 C 2.315814 6.493647 7.949248 7.761747 4.760268 23 C 7.360929 5.157868 5.021988 14.446025 4.320756 24 C 2.460669 6.876075 8.793039 5.387731 5.527269 25 C 6.533011 1.321992 1.355538 12.114356 4.072702 26 C 3.739888 8.073947 9.903775 4.831544 6.815696 27 C 2.842163 6.700593 8.798417 4.832249 5.589745 28 C 4.878114 8.966690 10.885167 3.509109 7.921718 29 C 4.226458 7.748186 9.886596 3.508772 6.890841 30 C 5.071102 8.820050 10.876394 2.595985 7.953035 31 C 6.475040 9.979750 12.061861 1.158054 9.283243 32 H 3.328725 4.933641 5.913522 10.941376 2.140797 33 H 3.036103 2.721155 4.204830 9.491052 2.159727 34 H 3.997868 3.302552 3.914445 11.069142 2.200616 35 H 2.752178 5.337392 7.093682 9.272743 2.810000 36 H 4.032606 5.492266 6.787063 11.025737 2.769232 37 H 3.215108 6.409214 7.848697 10.085213 3.494362 38 H 3.798605 2.054953 4.152461 9.742909 1.936758 39 H 5.212525 3.575643 4.906625 11.446085 2.725145 40 H 7.583320 5.776838 5.185174 15.052512 4.715148 41 H 7.523216 5.201963 5.603859 13.908968 4.717967 42 H 6.402030 3.226326 2.155210 13.075866 3.916621 43 H 3.358726 7.324273 8.676952 7.724885 5.770729 44 H 7.266053 2.101914 2.151016 12.363450 4.910835 45 H 4.092523 8.464609 10.136570 5.635981 7.100457 46 H 2.469929 5.935550 8.095224 5.651434 4.806789 47 H 5.842847 9.923497 11.779848 3.488964 8.902728 48 H 4.861742 7.896878 10.098140 3.487767 7.225422 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059704 0.000000 15 C 1.507546 2.889634 3.861743 2.489912 0.000000 16 C 3.167167 3.064998 1.393649 3.840414 4.494165 17 C 3.548723 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425517 5.880544 4.269904 2.216366 19 C 4.441278 4.372694 2.449614 4.853820 5.829523 20 C 4.723230 4.816230 2.436807 4.643011 6.145021 21 C 4.797911 2.527922 3.431140 6.002885 5.394150 22 C 3.914101 4.506467 6.162377 4.777032 2.434717 23 C 5.056884 5.074131 2.788934 5.161697 6.512800 24 C 4.940129 5.573257 7.019834 5.312435 3.585360 25 C 5.598237 3.473893 4.010393 6.515979 6.180258 26 C 6.159324 6.718571 8.317246 6.569399 4.720261 27 C 5.225433 5.825519 7.025056 5.364869 4.127871 28 C 7.354484 7.858242 9.422654 7.643681 5.971465 29 C 6.588824 7.107288 8.299314 6.631924 5.513513 30 C 7.537650 8.026613 9.413856 7.669581 6.301484 31 C 8.921569 9.364616 10.722448 8.981589 7.721615 32 H 1.094993 2.806380 2.643637 2.158864 2.117159 33 H 2.859304 1.092724 3.455231 4.189943 2.642586 34 H 2.721696 1.089874 2.897557 4.203639 3.033788 35 H 2.160619 4.172507 3.509740 1.090490 2.738069 36 H 2.170086 4.239837 2.690912 1.092345 3.443599 37 H 2.162227 4.697343 4.010079 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766539 3.750306 39 H 3.735353 3.917144 2.133605 3.577878 4.908517 40 H 5.159340 5.044447 3.426076 5.645386 6.479988 41 H 5.604234 5.735564 3.423560 5.339518 6.999164 42 H 4.942046 2.860787 3.752162 6.229802 5.529026 43 H 4.948849 5.364174 7.159078 5.825732 3.494276 44 H 6.457692 4.456990 4.797608 7.243164 7.037806 45 H 6.334158 6.888516 8.583726 6.863453 4.839119 46 H 4.581196 5.216598 6.173964 4.623356 3.728219 47 H 8.291625 8.766187 10.410437 8.612429 6.866411 48 H 7.060601 7.544507 8.550619 6.972553 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634555 6.767537 0.000000 19 C 1.383901 2.789585 7.991885 0.000000 20 C 2.756199 1.392123 8.106963 2.428094 0.000000 21 C 3.402314 4.185057 6.870501 4.129343 4.804830 22 C 6.652458 7.247173 1.368380 8.008095 8.521574 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911143 7.745833 1.475048 9.258364 9.116992 25 C 4.534497 4.153188 7.384888 5.130981 4.785549 26 C 9.126034 9.106632 2.508039 10.487492 10.473711 27 C 8.099627 7.516337 2.484432 9.395694 8.888617 28 C 10.322066 10.101075 3.778905 11.674919 11.479496 29 C 9.423140 8.687888 3.763851 10.700842 10.047451 30 C 10.454452 9.913551 4.266655 11.771165 11.286206 31 C 11.808457 11.139259 5.704570 13.109710 12.500529 32 H 2.766012 3.846968 4.314984 3.986057 4.811910 33 H 4.123142 4.470983 3.660387 5.449165 5.722575 34 H 2.941987 4.210032 4.681572 4.229807 5.209820 35 H 4.550987 3.774210 4.071742 5.567055 4.933122 36 H 3.380564 2.959065 5.335415 4.155622 3.803335 37 H 4.574036 4.589830 4.289919 5.531741 5.540668 38 H 3.962585 2.851110 4.918151 5.012437 4.165158 39 H 3.355099 1.083637 6.547188 3.873187 2.148312 40 H 2.153584 3.872220 8.656702 1.082682 3.413417 41 H 3.839240 2.167384 8.869589 3.400585 1.083204 42 H 3.335773 4.693538 7.095720 3.997711 5.204765 43 H 7.568048 8.282266 2.213722 8.915189 9.545101 44 H 5.408742 4.672466 8.125414 5.877649 5.188081 45 H 9.249426 9.498265 2.735433 10.614268 10.840251 46 H 7.331024 6.551310 2.673529 8.582146 7.912572 47 H 11.258047 11.134452 4.655151 12.619851 12.511570 48 H 9.762346 8.771792 4.633909 10.984344 10.096411 21 22 23 24 25 21 C 0.000000 22 C 6.838280 0.000000 23 C 4.756437 8.826330 0.000000 24 C 7.935225 2.536642 9.768458 0.000000 25 C 2.091578 7.702583 5.217693 8.163441 0.000000 26 C 9.019008 3.022464 11.072258 1.401382 9.328818 27 C 8.101172 3.766794 9.714259 1.400870 7.981343 28 C 10.095459 4.404271 12.175054 2.421977 10.203130 29 C 9.282071 4.948107 10.949094 2.422059 8.982899 30 C 10.213388 5.202952 12.118625 2.791746 10.045114 31 C 11.475797 6.616688 13.395639 4.229677 11.164155 32 H 4.769681 4.230427 4.838905 5.697232 5.924821 33 H 3.245664 3.817535 6.102002 4.693292 3.888716 34 H 2.642702 4.445486 5.187966 5.972869 4.134720 35 H 6.321375 4.870226 5.693592 4.863806 6.510937 36 H 5.984366 5.798422 4.302175 6.375501 6.461822 37 H 6.875067 4.677653 5.930518 5.330728 7.535801 38 H 3.770790 5.622405 5.056713 5.623462 3.250864 39 H 4.680204 7.217221 3.372223 7.354250 4.237582 40 H 4.581614 8.524840 2.163075 9.987074 5.829760 41 H 5.641521 9.388892 2.141564 9.781118 5.299632 42 H 1.081186 6.862581 4.882184 8.274508 3.152496 43 H 7.558100 1.079927 9.796987 2.941675 8.488673 44 H 3.135930 8.551850 5.751148 8.775407 1.080509 45 H 9.163434 2.726812 11.317344 2.162018 9.695141 46 H 7.455896 4.031226 8.803497 2.146726 7.219701 47 H 10.969840 5.068018 13.169675 3.406306 11.139830 48 H 9.611337 5.890363 11.100854 3.406729 9.087209 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805464 6.152683 8.075677 7.531704 8.391814 33 H 5.793303 4.972742 6.892882 6.217103 7.073983 34 H 7.003651 6.440640 8.236114 7.761952 8.569127 35 H 6.184218 4.662849 7.124701 5.846224 6.978713 36 H 7.651216 6.349724 8.708940 7.585306 8.679094 37 H 6.461380 5.534603 7.555032 6.775357 7.690670 38 H 6.962323 5.267849 7.825235 6.357878 7.561298 39 H 8.745049 6.945634 9.631562 8.025255 9.310995 40 H 11.157992 10.231108 12.393784 11.563092 12.578301 41 H 11.162384 9.422311 12.094455 10.502093 11.793570 42 H 9.288538 8.601778 10.444590 9.837356 10.692806 43 H 2.915982 4.304285 4.246657 5.302439 5.276823 44 H 9.947505 8.449320 10.721010 9.341940 10.443072 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801039 0.000000 33 H 8.399647 3.328935 0.000000 34 H 9.947840 2.561948 1.782523 0.000000 35 H 8.227292 3.061646 4.270117 4.699882 0.000000 36 H 9.963685 2.502274 4.748162 4.521654 1.777465 37 H 9.003268 2.488041 4.909280 4.831442 1.774747 38 H 8.741817 4.038728 2.568319 3.507204 3.450940 39 H 10.467986 4.301458 4.513820 4.670691 3.444673 40 H 13.943340 4.520776 6.127511 4.696199 6.453123 41 H 12.943766 5.786149 6.577149 6.217228 5.484365 42 H 12.001904 4.678374 3.636360 2.534597 6.707213 43 H 6.618873 5.166484 4.632398 5.207327 5.932824 44 H 11.474015 6.864969 4.778353 5.186519 7.124866 45 H 4.587330 6.825710 5.997531 7.007523 6.639634 46 H 4.600626 5.592877 4.469358 5.940864 3.822479 47 H 2.674411 8.950985 7.787455 9.076100 8.139417 48 H 2.673186 8.068167 6.702877 8.301880 6.074588 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964139 4.801389 0.000000 39 H 3.096299 4.633129 2.389498 0.000000 40 H 4.974688 6.200456 5.988235 4.955803 0.000000 41 H 4.460775 6.230385 4.724365 2.501722 4.297703 42 H 6.204980 6.991394 4.582119 5.346025 4.212757 43 H 6.842643 5.654758 6.600748 8.272181 9.365813 44 H 7.148657 8.296909 3.767884 4.598389 6.605091 45 H 7.950900 6.661119 7.482258 9.248844 11.196957 46 H 5.533734 4.945349 4.346703 5.923800 9.469183 47 H 9.689183 8.460537 8.859443 10.691144 13.301599 48 H 7.840842 7.199092 6.450492 8.003899 11.903140 41 42 43 44 45 41 H 0.000000 42 H 6.127627 0.000000 43 H 10.431291 7.513894 0.000000 44 H 5.502413 4.168940 9.341251 0.000000 45 H 11.600556 9.311229 2.266882 10.393135 0.000000 46 H 8.400463 8.023827 4.774194 7.656053 4.295453 47 H 13.147576 11.272187 4.702553 11.668215 2.461195 48 H 10.446456 10.257100 6.322324 9.331768 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894092 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6308074414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1537 403. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000734 -0.000003373 -0.000001955 2 9 0.000000429 -0.000002388 -0.000000139 3 9 -0.000000509 0.000001263 0.000000589 4 8 -0.000000444 0.000001407 0.000000578 5 7 -0.000000489 -0.000001083 0.000002974 6 7 -0.000000011 -0.000000619 -0.000001396 7 7 -0.000000086 -0.000000073 0.000003789 8 7 0.000000072 -0.000001167 0.000005474 9 7 -0.000000604 0.000002761 -0.000001081 10 6 0.000000108 -0.000000139 0.000000427 11 6 0.000000030 -0.000000218 -0.000001530 12 6 0.000000321 -0.000001244 0.000001382 13 6 -0.000000520 0.000000292 0.000000345 14 6 -0.000000094 0.000000948 -0.000002812 15 6 0.000000630 -0.000000778 -0.000001899 16 6 0.000000628 -0.000000842 0.000000152 17 6 -0.000000388 0.000001923 0.000000809 18 6 0.000000117 -0.000001073 -0.000001617 19 6 -0.000000108 -0.000000580 0.000000049 20 6 -0.000000419 0.000002273 0.000000668 21 6 0.000000591 -0.000001952 0.000003965 22 6 0.000000808 -0.000002688 -0.000001809 23 6 -0.000000079 0.000000995 0.000000808 24 6 0.000000245 -0.000000427 -0.000001580 25 6 -0.000000503 0.000000051 0.000005500 26 6 0.000000584 -0.000001093 -0.000002032 27 6 -0.000000201 0.000001445 -0.000001395 28 6 0.000000041 -0.000000349 -0.000002000 29 6 -0.000000247 0.000002045 -0.000000786 30 6 -0.000000079 0.000001319 -0.000001396 31 6 -0.000000423 0.000002063 -0.000001293 32 1 0.000000433 -0.000001535 -0.000001935 33 1 0.000000131 -0.000001331 0.000001690 34 1 0.000000385 -0.000002625 0.000000978 35 1 -0.000000263 0.000002021 -0.000002379 36 1 -0.000000128 0.000001468 -0.000002665 37 1 0.000000136 0.000000686 -0.000004067 38 1 -0.000000340 0.000001598 0.000001879 39 1 -0.000000633 0.000002877 0.000000883 40 1 0.000000383 -0.000001600 0.000000188 41 1 -0.000000818 0.000003489 0.000001002 42 1 0.000000348 -0.000003100 0.000003402 43 1 0.000000963 -0.000003649 -0.000002109 44 1 -0.000000617 0.000001021 0.000006237 45 1 0.000000611 -0.000002395 -0.000002383 46 1 -0.000000339 0.000001956 -0.000000759 47 1 0.000000322 -0.000000979 -0.000002192 48 1 -0.000000708 0.000003397 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000093 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= -1.41D-11 DEPred=-2.48D-11 R= 5.68D-01 Trust test= 5.68D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00259 0.00354 0.00468 0.00547 Eigenvalues --- 0.00779 0.00937 0.01275 0.01441 0.01480 Eigenvalues --- 0.01554 0.01817 0.01927 0.02089 0.02101 Eigenvalues --- 0.02148 0.02150 0.02167 0.02188 0.02190 Eigenvalues --- 0.02194 0.02199 0.02208 0.02215 0.02236 Eigenvalues --- 0.02238 0.02261 0.02273 0.02282 0.02304 Eigenvalues --- 0.02485 0.02505 0.02614 0.02802 0.04044 Eigenvalues --- 0.04880 0.05125 0.05261 0.05640 0.05661 Eigenvalues --- 0.05716 0.05815 0.06722 0.06920 0.07099 Eigenvalues --- 0.07699 0.08471 0.08626 0.09231 0.12464 Eigenvalues --- 0.14188 0.14868 0.15898 0.15950 0.15973 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16033 0.16035 0.16093 0.16293 0.17210 Eigenvalues --- 0.17479 0.19258 0.20387 0.20546 0.22088 Eigenvalues --- 0.22470 0.22747 0.23302 0.23849 0.24066 Eigenvalues --- 0.24284 0.24387 0.24904 0.24995 0.25048 Eigenvalues --- 0.25350 0.25665 0.25980 0.26861 0.27753 Eigenvalues --- 0.28185 0.28825 0.29545 0.30741 0.31498 Eigenvalues --- 0.32636 0.33686 0.33946 0.34210 0.34548 Eigenvalues --- 0.34569 0.34613 0.34762 0.34923 0.35114 Eigenvalues --- 0.35477 0.35496 0.35559 0.35587 0.35636 Eigenvalues --- 0.35655 0.35732 0.35908 0.36123 0.36389 Eigenvalues --- 0.37097 0.39766 0.40629 0.41949 0.42466 Eigenvalues --- 0.42777 0.43349 0.44262 0.45977 0.46002 Eigenvalues --- 0.46719 0.46810 0.47284 0.47521 0.47667 Eigenvalues --- 0.48078 0.49280 0.49439 0.50272 0.52478 Eigenvalues --- 0.52958 0.53307 0.54876 0.56638 0.60384 Eigenvalues --- 0.64564 0.65628 1.29748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.49753826D-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= 1.27333509D-03 Quartic linear search produced a step of -0.31992. Iteration 1 RMS(Cart)= 0.00002850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 0.00000 2.93959 R17 2.92478 0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91336 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 -0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 3.14038 D101 -3.13350 0.00000 0.00000 -0.00000 0.00000 -3.13350 D102 0.02102 0.00000 0.00000 -0.00000 -0.00000 0.02102 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 -0.00001 -0.00000 -3.12064 D105 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13521 D106 -0.00349 -0.00000 -0.00000 0.00000 -0.00000 -0.00349 D107 -0.00632 -0.00000 -0.00000 0.00000 0.00000 -0.00632 D108 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 -0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 -0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 -0.00000 0.00000 0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.735265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758167 -1.550212 2.613111 2 9 0 -3.555647 -0.925067 1.740154 3 9 0 -6.938557 -0.986898 -1.491895 4 8 0 -0.783420 0.307295 -1.221385 5 7 0 -2.204367 2.004701 0.784798 6 7 0 1.569347 -1.036717 0.238609 7 7 0 -1.995100 2.742752 -0.324915 8 7 0 -3.830454 3.466154 0.764841 9 7 0 8.697230 0.779539 -1.731526 10 6 0 -1.506736 -0.179284 -0.116392 11 6 0 -0.867491 -1.537574 0.291268 12 6 0 -1.388230 0.834174 1.047361 13 6 0 -2.976242 -0.397447 -0.489805 14 6 0 -0.783594 -2.491025 -0.903351 15 6 0 0.498886 -1.349166 0.899721 16 6 0 -3.934664 -0.764748 0.452942 17 6 0 -3.420144 -0.237121 -1.803063 18 6 0 2.669328 -0.932459 1.066501 19 6 0 -5.270032 -0.968947 0.152476 20 6 0 -4.751844 -0.432976 -2.158338 21 6 0 -3.307333 2.438449 1.413061 22 6 0 2.416526 -1.173437 2.389560 23 6 0 -5.651655 -0.795626 -1.169339 24 6 0 3.974137 -0.574150 0.479257 25 6 0 -2.994029 3.608053 -0.292391 26 6 0 5.158279 -0.666224 1.223031 27 6 0 4.034635 -0.132342 -0.848743 28 6 0 6.375588 -0.316917 0.660461 29 6 0 5.247483 0.217975 -1.422716 30 6 0 6.421312 0.127346 -0.666642 31 6 0 7.682002 0.488592 -1.256394 32 1 0 -1.519267 -1.969128 1.058052 33 1 0 -0.343983 1.144548 1.132565 34 1 0 -1.719506 0.407362 1.993889 35 1 0 -0.125535 -2.073261 -1.665979 36 1 0 -1.773746 -2.651103 -1.336008 37 1 0 -0.383470 -3.455167 -0.582681 38 1 0 -1.026866 1.242037 -1.341384 39 1 0 -2.694936 0.040123 -2.559024 40 1 0 -5.980309 -1.249807 0.919824 41 1 0 -5.093297 -0.309535 -3.178878 42 1 0 -3.675476 1.985335 2.323072 43 1 0 3.095865 -1.143139 3.228501 44 1 0 -3.115515 4.364845 -1.053973 45 1 0 5.135491 -1.024439 2.246407 46 1 0 3.117849 -0.065225 -1.422374 47 1 0 7.289727 -0.391373 1.238453 48 1 0 5.291193 0.562051 -2.449944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445430 0.000000 3 F 8.741164 4.679107 0.000000 4 O 4.531024 4.239654 6.295539 0.000000 5 N 4.975614 3.364848 6.045292 2.987482 0.000000 6 N 2.561240 5.341597 8.682255 3.077899 4.877444 7 N 5.885746 4.489177 6.301579 2.864137 1.349064 8 N 7.045245 4.506615 5.880717 4.817458 2.186414 9 N 9.345178 12.848784 15.737076 9.506103 11.255120 10 C 3.802554 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351438 2.387200 3.818183 12 C 3.569858 2.876210 6.369478 2.406368 1.450914 13 C 4.990267 2.363643 4.129355 2.416679 2.826786 14 C 3.953184 4.138190 6.363360 2.816334 5.007993 15 C 1.744520 4.162381 7.820909 2.981151 4.309200 16 C 5.225509 1.351396 3.585403 3.725988 3.282363 17 C 6.219733 3.611926 3.610847 2.754460 3.633305 18 C 2.534987 6.261324 9.942827 4.323527 5.697295 19 C 6.536954 2.337041 2.342702 4.862712 4.317490 20 C 7.373951 4.107466 2.352166 4.144185 4.592816 21 C 5.820466 3.388494 5.775600 4.225193 1.341412 22 C 1.715252 6.012509 10.130058 5.046895 5.833393 23 C 7.480785 3.588197 1.340426 4.991879 4.852245 24 C 3.981017 7.642686 11.096967 5.128692 6.702069 25 C 7.009181 4.999583 6.173466 4.079807 2.086778 26 C 4.698377 8.733094 12.401899 6.498208 7.844389 27 C 4.972930 8.058733 11.025191 4.852401 6.794156 28 C 6.073655 10.008247 13.503628 7.428485 8.889375 29 C 6.290337 9.423661 12.245655 6.034924 7.974683 30 C 6.755901 10.316974 13.431630 7.228298 8.946143 31 C 8.189584 11.715907 14.696709 8.467436 10.208101 32 H 2.789338 2.387921 6.069242 3.304451 4.041700 33 H 3.266264 3.868754 7.410753 2.536766 2.078902 34 H 3.217825 2.282797 6.429086 3.350262 2.061184 35 H 4.400582 4.968476 6.901286 2.509487 5.192073 36 H 4.818515 3.951853 5.428549 3.121858 5.134176 37 H 3.891694 4.675433 7.063157 3.837189 5.915727 38 H 5.159557 4.537284 6.319723 0.973349 2.547315 39 H 6.419040 4.489471 4.494647 2.348309 3.909140 40 H 6.954461 2.580191 2.608399 5.832409 4.986762 41 H 8.326227 5.190388 2.590312 4.773605 5.423314 42 H 5.678151 2.970622 5.834025 4.872677 2.128573 43 H 2.451377 6.819483 11.090364 6.078988 6.631217 44 H 7.964974 5.998669 6.591554 4.682991 3.127547 45 H 4.424012 8.706437 12.639579 6.988033 8.073754 46 H 4.904939 7.434814 10.098793 3.924165 6.122269 47 H 6.774502 10.870081 14.500121 8.468450 9.802285 48 H 7.116495 9.901263 12.364622 6.202837 8.290248 6 7 8 9 10 6 N 0.000000 7 N 5.225632 0.000000 8 N 7.050576 2.253753 0.000000 9 N 7.614916 10.961692 13.053453 0.000000 10 C 3.213021 2.969895 4.411967 10.375400 0.000000 11 C 2.488334 4.469046 5.834442 10.047119 1.555562 12 C 3.591876 2.427777 3.601610 10.461440 1.547728 13 C 4.647755 3.294036 4.151051 11.798183 1.531822 14 C 2.992560 5.403217 6.895956 10.063225 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534488 16 C 5.514893 4.082833 4.243663 12.912068 2.561590 17 C 5.450027 3.618745 4.525122 12.160159 2.551339 18 C 1.380664 6.099189 7.854042 6.862616 4.405227 19 C 6.840256 4.972905 4.702925 14.201798 3.854640 20 C 6.787290 4.587628 4.959552 13.510365 3.842477 21 C 6.102305 2.198889 1.322884 12.519983 3.526173 22 C 2.315814 6.493640 7.949232 7.761747 4.760265 23 C 7.360931 5.157864 5.022011 14.446028 4.320756 24 C 2.460670 6.876069 8.793024 5.387731 5.527268 25 C 6.533012 1.321992 1.355537 12.114337 4.072706 26 C 3.739892 8.073914 9.903728 4.831544 6.815688 27 C 2.842160 6.700617 8.798435 4.832249 5.589753 28 C 4.878117 8.966658 10.885119 3.509109 7.921709 29 C 4.226457 7.748204 9.886608 3.508771 6.890847 30 C 5.071104 8.820041 10.876373 2.595985 7.953034 31 C 6.475041 9.979739 12.061837 1.158054 9.283241 32 H 3.328725 4.933642 5.913531 10.941377 2.140798 33 H 3.036100 2.721156 4.204826 9.491037 2.159727 34 H 3.997865 3.302552 3.914444 11.069130 2.200616 35 H 2.752181 5.337388 7.093690 9.272753 2.809998 36 H 4.032608 5.492265 6.787080 11.025746 2.769232 37 H 3.215106 6.409212 7.848708 10.085221 3.494362 38 H 3.798607 2.054953 4.152468 9.742903 1.936759 39 H 5.212528 3.575642 4.906646 11.446089 2.725144 40 H 7.583322 5.776833 5.185190 15.052511 4.715148 41 H 7.523220 5.201960 5.603885 13.908974 4.717967 42 H 6.402027 3.226326 2.155210 13.075839 3.916630 43 H 3.358726 7.324264 8.676929 7.724886 5.770725 44 H 7.266056 2.101914 2.151016 12.363432 4.910838 45 H 4.092529 8.464559 10.136501 5.635981 7.100443 46 H 2.469923 5.935605 8.095275 5.651433 4.806806 47 H 5.842851 9.923450 11.779781 3.488965 8.902716 48 H 4.861740 7.896915 10.098173 3.487767 7.225433 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902283 3.059705 0.000000 15 C 1.507547 2.889632 3.861744 2.489913 0.000000 16 C 3.167168 3.064998 1.393648 3.840418 4.494165 17 C 3.548723 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425510 5.880543 4.269908 2.216367 19 C 4.441280 4.372693 2.449614 4.853825 5.829524 20 C 4.723230 4.816230 2.436807 4.643013 6.145022 21 C 4.797917 2.527922 3.431154 6.002894 5.394149 22 C 3.914102 4.506459 6.162374 4.777036 2.434717 23 C 5.056886 5.074130 2.788933 5.161700 6.512801 24 C 4.940130 5.573249 7.019834 5.312440 3.585361 25 C 5.598240 3.473893 4.010401 6.515984 6.180259 26 C 6.159329 6.718545 8.317240 6.569418 4.720264 27 C 5.225431 5.825533 7.025063 5.364857 4.127870 28 C 7.354488 7.858217 9.422650 7.643700 5.971467 29 C 6.588823 7.107297 8.299320 6.631916 5.513512 30 C 7.537652 8.026603 9.413857 7.669587 6.301485 31 C 8.921571 9.364605 10.722448 8.981596 7.721615 32 H 1.094993 2.806383 2.643637 2.158864 2.117159 33 H 2.859304 1.092724 3.455231 4.189941 2.642585 34 H 2.721695 1.089874 2.897557 4.203639 3.033786 35 H 2.160619 4.172504 3.509739 1.090490 2.738071 36 H 2.170086 4.239838 2.690915 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722372 38 H 3.227567 2.450110 2.685733 3.766538 3.750307 39 H 3.735351 3.917144 2.133605 3.577875 4.908517 40 H 5.159342 5.044446 3.426075 5.645391 6.479988 41 H 5.604234 5.735564 3.423560 5.339519 6.999165 42 H 4.942054 2.860787 3.752180 6.229815 5.529025 43 H 4.948849 5.364163 7.159074 5.825737 3.494276 44 H 6.457695 4.456990 4.797614 7.243169 7.037807 45 H 6.334167 6.888475 8.583717 6.863485 4.839124 46 H 4.581191 5.216633 6.173978 4.623326 3.728216 47 H 8.291630 8.766152 10.410429 8.612455 6.866413 48 H 7.060598 7.544527 8.550629 6.972536 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634554 6.767537 0.000000 19 C 1.383901 2.789585 7.991884 0.000000 20 C 2.756200 1.392123 8.106964 2.428094 0.000000 21 C 3.402329 4.185074 6.870488 4.129359 4.804849 22 C 6.652453 7.247171 1.368381 8.008092 8.521572 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911141 7.745835 1.475048 9.258364 9.116994 25 C 4.534501 4.153199 7.384880 5.130986 4.785560 26 C 9.126027 9.106630 2.508039 10.487488 10.473710 27 C 8.099633 7.516344 2.484433 9.395699 8.888624 28 C 10.322060 10.101073 3.778905 11.674915 11.479497 29 C 9.423145 8.687895 3.763852 10.700847 10.047458 30 C 10.454451 9.913554 4.266656 11.771165 11.286210 31 C 11.808456 11.139261 5.704571 13.109710 12.500533 32 H 2.766014 3.846967 4.314984 3.986058 4.811910 33 H 4.123142 4.470983 3.660378 5.449165 5.722575 34 H 2.941987 4.210032 4.681564 4.229806 5.209821 35 H 4.550989 3.774209 4.071748 5.567058 4.933122 36 H 3.380569 2.959066 5.335419 4.155628 3.803338 37 H 4.574041 4.589830 4.289922 5.531748 5.540670 38 H 3.962586 2.851111 4.918149 5.012437 4.165159 39 H 3.355098 1.083637 6.547189 3.873186 2.148312 40 H 2.153584 3.872220 8.656700 1.082682 3.413417 41 H 3.839240 2.167384 8.869591 3.400585 1.083204 42 H 3.335795 4.693559 7.095705 3.997735 5.204790 43 H 7.568042 8.282263 2.213722 8.915184 9.545099 44 H 5.408745 4.672475 8.125408 5.877653 5.188091 45 H 9.249415 9.498261 2.735434 10.614261 10.840249 46 H 7.331036 6.551322 2.673530 8.582156 7.912582 47 H 11.258037 11.134448 4.655150 12.619844 12.511569 48 H 9.762355 8.771802 4.633909 10.984352 10.096420 21 22 23 24 25 21 C 0.000000 22 C 6.838263 0.000000 23 C 4.756455 8.826328 0.000000 24 C 7.935210 2.536643 9.768459 0.000000 25 C 2.091578 7.702572 5.217700 8.163431 0.000000 26 C 9.018964 3.022460 11.072257 1.401382 9.328777 27 C 8.101186 3.766797 9.714265 1.400870 7.981366 28 C 10.095416 4.404269 12.175053 2.421977 10.203090 29 C 9.282080 4.948110 10.949100 2.422059 8.982916 30 C 10.213369 5.202953 12.118627 2.791746 10.045100 31 C 11.475775 6.616688 13.395641 4.229677 11.164138 32 H 4.769690 4.230426 4.838906 5.697232 5.924826 33 H 3.245659 3.817525 6.102002 4.693282 3.888715 34 H 2.642701 4.445475 5.187966 5.972859 4.134719 35 H 6.321380 4.870232 5.693594 4.863813 6.510939 36 H 5.984380 5.798425 4.302180 6.375506 6.461831 37 H 6.875076 4.677659 5.930524 5.330732 7.535806 38 H 3.770795 5.622402 5.056713 5.623459 3.250869 39 H 4.680219 7.217220 3.372224 7.354252 4.237594 40 H 4.581628 8.524835 2.163075 9.987072 5.829763 41 H 5.641541 9.388891 2.141564 9.781121 5.299644 42 H 1.081186 6.862561 4.882209 8.274491 3.152496 43 H 7.558078 1.079927 9.796983 2.941676 8.488658 44 H 3.135929 8.551840 5.751154 8.775399 1.080509 45 H 9.163370 2.726805 11.317341 2.162019 9.695080 46 H 7.455940 4.031232 8.803506 2.146726 7.219757 47 H 10.969780 5.068013 13.169672 3.406306 11.139772 48 H 9.611364 5.890367 11.100863 3.406729 9.087247 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805469 6.152680 8.075681 7.531702 8.391816 33 H 5.793269 4.972758 6.892851 6.217112 7.073971 34 H 7.003624 6.440650 8.236089 7.761958 8.569116 35 H 6.184240 4.662837 7.124722 5.846217 6.978721 36 H 7.651235 6.349714 8.708959 7.585300 8.679102 37 H 6.461407 5.534582 7.555056 6.775342 7.690677 38 H 6.962306 5.267865 7.825218 6.357890 7.561294 39 H 8.745048 6.945641 9.631561 8.025263 9.310999 40 H 11.157987 10.231113 12.393779 11.563096 12.578300 41 H 11.162386 9.422318 12.094458 10.502100 11.793576 42 H 9.288492 8.601789 10.444545 9.837361 10.692784 43 H 2.915975 4.304291 4.246652 5.302444 5.276824 44 H 9.947466 8.449346 10.720971 9.341960 10.443059 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399633 3.328937 0.000000 34 H 9.947828 2.561951 1.782523 0.000000 35 H 8.227301 3.061646 4.270113 4.699880 0.000000 36 H 9.963694 2.502273 4.748162 4.521655 1.777465 37 H 9.003275 2.488043 4.909278 4.831443 1.774747 38 H 8.741812 4.038729 2.568318 3.507204 3.450936 39 H 10.467990 4.301456 4.513820 4.670690 3.444669 40 H 13.943339 4.520777 6.127510 4.696198 6.453126 41 H 12.943772 5.786148 6.577149 6.217228 5.484365 42 H 12.001880 4.678385 3.636355 2.534596 6.707221 43 H 6.618873 5.166484 4.632387 5.207314 5.932831 44 H 11.474000 6.864974 4.778352 5.186518 7.124868 45 H 4.587330 6.825719 5.997481 7.007482 6.639668 46 H 4.600625 5.592871 4.469401 5.940892 3.822446 47 H 2.674411 8.950991 7.787412 9.076064 8.139446 48 H 2.673186 8.068163 6.702901 8.301896 6.074570 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964139 4.801387 0.000000 39 H 3.096297 4.633127 2.389499 0.000000 40 H 4.974694 6.200464 5.988234 4.955803 0.000000 41 H 4.460777 6.230387 4.724365 2.501723 4.297704 42 H 6.204998 6.991407 4.582125 5.346043 4.212780 43 H 6.842647 5.654764 6.600744 8.272179 9.365806 44 H 7.148665 8.296914 3.767889 4.598400 6.605092 45 H 7.950930 6.661164 7.482232 9.248841 11.196948 46 H 5.533708 4.945303 4.346741 5.923812 9.469193 47 H 9.689209 8.460574 8.859418 10.691142 13.301590 48 H 7.840827 7.199062 6.450515 8.003909 11.903148 41 42 43 44 45 41 H 0.000000 42 H 6.127651 0.000000 43 H 10.431289 7.513868 0.000000 44 H 5.502424 4.168940 9.341237 0.000000 45 H 11.600557 9.311163 2.266864 10.393074 0.000000 46 H 8.400471 8.023866 4.774203 7.656113 4.295454 47 H 13.147578 11.272125 4.702544 11.668156 2.461194 48 H 10.446465 10.257123 6.322331 9.331811 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304825911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000734 -0.000003044 -0.000001979 2 9 0.000000517 -0.000002429 -0.000000159 3 9 -0.000000308 0.000001285 0.000000656 4 8 -0.000000360 0.000001415 0.000000625 5 7 -0.000000125 -0.000001373 0.000002762 6 7 0.000000164 -0.000000115 -0.000001598 7 7 -0.000000372 0.000000145 0.000004060 8 7 -0.000000290 -0.000001192 0.000005144 9 7 -0.000000376 0.000002762 -0.000001222 10 6 0.000000121 0.000000076 0.000000391 11 6 0.000000257 -0.000000509 -0.000001529 12 6 0.000000292 -0.000001285 0.000001510 13 6 -0.000000093 0.000000363 0.000000464 14 6 -0.000000055 0.000001040 -0.000002748 15 6 0.000000084 -0.000001172 -0.000001642 16 6 0.000000179 -0.000000829 0.000000287 17 6 -0.000000515 0.000001922 0.000000550 18 6 0.000000626 -0.000001128 -0.000001556 19 6 -0.000000000 -0.000000599 0.000000111 20 6 -0.000000517 0.000002249 0.000000799 21 6 0.000000532 -0.000001954 0.000004176 22 6 0.000000677 -0.000002752 -0.000002043 23 6 -0.000000171 0.000000961 0.000000695 24 6 0.000000095 -0.000000301 -0.000001671 25 6 -0.000000206 0.000000173 0.000005327 26 6 0.000000257 -0.000001190 -0.000002081 27 6 -0.000000227 0.000001350 -0.000000924 28 6 0.000000245 -0.000000329 -0.000002015 29 6 -0.000000341 0.000002134 -0.000000896 30 6 0.000000046 0.000001318 -0.000001431 31 6 -0.000000729 0.000002025 -0.000001084 32 1 0.000000395 -0.000001459 -0.000001959 33 1 0.000000197 -0.000001430 0.000001683 34 1 0.000000428 -0.000002630 0.000000984 35 1 -0.000000262 0.000001998 -0.000002416 36 1 -0.000000133 0.000001479 -0.000002683 37 1 0.000000114 0.000000670 -0.000004033 38 1 -0.000000412 0.000001540 0.000001901 39 1 -0.000000644 0.000002901 0.000000852 40 1 0.000000369 -0.000001595 0.000000112 41 1 -0.000000787 0.000003482 0.000001032 42 1 0.000000361 -0.000003181 0.000003478 43 1 0.000000906 -0.000003742 -0.000002126 44 1 -0.000000622 0.000001038 0.000006230 45 1 0.000000659 -0.000002444 -0.000002469 46 1 -0.000000354 0.000001984 -0.000000777 47 1 0.000000326 -0.000001032 -0.000002236 48 1 -0.000000681 0.000003401 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000078 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= 5.91D-12 DEPred=-1.74D-11 R=-3.41D-01 Trust test=-3.41D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00260 0.00303 0.00479 0.00549 Eigenvalues --- 0.00780 0.00938 0.01270 0.01444 0.01483 Eigenvalues --- 0.01556 0.01817 0.01944 0.02087 0.02101 Eigenvalues --- 0.02148 0.02151 0.02179 0.02189 0.02190 Eigenvalues --- 0.02199 0.02201 0.02208 0.02216 0.02237 Eigenvalues --- 0.02249 0.02268 0.02272 0.02283 0.02307 Eigenvalues --- 0.02473 0.02504 0.02657 0.02806 0.04047 Eigenvalues --- 0.04883 0.05129 0.05266 0.05638 0.05659 Eigenvalues --- 0.05715 0.05832 0.06704 0.06857 0.07118 Eigenvalues --- 0.07738 0.08466 0.08656 0.09227 0.12460 Eigenvalues --- 0.14358 0.14970 0.15866 0.15947 0.15975 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16035 0.16038 0.16108 0.16285 0.17192 Eigenvalues --- 0.17505 0.19494 0.20455 0.20734 0.22091 Eigenvalues --- 0.22474 0.22744 0.23305 0.23852 0.24059 Eigenvalues --- 0.24261 0.24359 0.24900 0.24997 0.25079 Eigenvalues --- 0.25355 0.25704 0.25979 0.26839 0.27716 Eigenvalues --- 0.28285 0.28913 0.29581 0.30724 0.31581 Eigenvalues --- 0.32632 0.33724 0.33930 0.34176 0.34549 Eigenvalues --- 0.34571 0.34607 0.34815 0.34930 0.35136 Eigenvalues --- 0.35478 0.35495 0.35557 0.35594 0.35637 Eigenvalues --- 0.35656 0.35736 0.35908 0.36123 0.36375 Eigenvalues --- 0.37077 0.39772 0.40619 0.41943 0.42509 Eigenvalues --- 0.42914 0.43363 0.44347 0.45977 0.46062 Eigenvalues --- 0.46711 0.46812 0.47283 0.47533 0.47667 Eigenvalues --- 0.48062 0.49305 0.49449 0.50275 0.52455 Eigenvalues --- 0.52927 0.53324 0.54895 0.56637 0.60351 Eigenvalues --- 0.64331 0.65638 1.29658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.25110738D-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: 0.36174 0.63826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 -0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 -0.00000 1.94884 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 0.00000 1.88191 A21 1.92743 -0.00000 -0.00000 0.00000 0.00000 1.92744 A22 1.89917 0.00000 0.00000 -0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 -0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 -0.00000 -0.00000 0.00000 -0.00000 2.18060 A39 2.07455 -0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06351 0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A45 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 -0.00000 -0.00000 0.00000 0.00000 2.07644 A47 2.20326 0.00000 -0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 -0.00000 0.00000 0.00000 2.12642 A51 2.06685 0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 -0.00000 0.00000 0.00000 2.12463 A53 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 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3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 -0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.348588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550218 2.613109 2 9 0 -3.555640 -0.925040 1.740164 3 9 0 -6.938569 -0.986905 -1.491865 4 8 0 -0.783427 0.307269 -1.221409 5 7 0 -2.204352 2.004701 0.784768 6 7 0 1.569343 -1.036726 0.238608 7 7 0 -1.995106 2.742731 -0.324963 8 7 0 -3.830409 3.466189 0.764841 9 7 0 8.697224 0.779580 -1.731497 10 6 0 -1.506737 -0.179295 -0.116406 11 6 0 -0.867494 -1.537584 0.291263 12 6 0 -1.388218 0.834174 1.047336 13 6 0 -2.976246 -0.397456 -0.489806 14 6 0 -0.783596 -2.491041 -0.903351 15 6 0 0.498881 -1.349175 0.899718 16 6 0 -3.934664 -0.764738 0.452952 17 6 0 -3.420154 -0.237151 -1.803064 18 6 0 2.669322 -0.932465 1.066502 19 6 0 -5.270035 -0.968935 0.152497 20 6 0 -4.751858 -0.433006 -2.158329 21 6 0 -3.307288 2.438483 1.413060 22 6 0 2.416518 -1.173439 2.389561 23 6 0 -5.651665 -0.795634 -1.169318 24 6 0 3.974131 -0.574150 0.479262 25 6 0 -2.994016 3.608053 -0.292421 26 6 0 5.158280 -0.666291 1.223017 27 6 0 4.034622 -0.132266 -0.848713 28 6 0 6.375589 -0.316973 0.660454 29 6 0 5.247470 0.218062 -1.422679 30 6 0 6.421306 0.127368 -0.666624 31 6 0 7.681995 0.488624 -1.256369 32 1 0 -1.519273 -1.969133 1.058047 33 1 0 -0.343969 1.144545 1.132531 34 1 0 -1.719490 0.407373 1.993870 35 1 0 -0.125533 -2.073283 -1.665978 36 1 0 -1.773747 -2.651118 -1.336011 37 1 0 -0.383476 -3.455183 -0.582675 38 1 0 -1.026874 1.242010 -1.341419 39 1 0 -2.694949 0.040076 -2.559034 40 1 0 -5.980309 -1.249780 0.919854 41 1 0 -5.093316 -0.309581 -3.178869 42 1 0 -3.675411 1.985392 2.323091 43 1 0 3.095856 -1.143132 3.228503 44 1 0 -3.115511 4.364834 -1.054012 45 1 0 5.135496 -1.024570 2.246371 46 1 0 3.117831 -0.065099 -1.422329 47 1 0 7.289734 -0.391480 1.238430 48 1 0 5.291174 0.562197 -2.449887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531035 4.239654 6.295539 0.000000 5 N 4.975616 3.364839 6.045294 2.987483 0.000000 6 N 2.561240 5.341591 8.682257 3.077904 4.877433 7 N 5.885758 4.489160 6.301562 2.864132 1.349064 8 N 7.045239 4.506622 5.880768 4.817475 2.186414 9 N 9.345176 12.848768 15.737087 9.506103 11.255082 10 C 3.802556 2.863737 5.661177 1.407464 2.463458 11 C 2.834410 3.114587 6.351436 2.387200 3.818183 12 C 3.569861 2.876206 6.369479 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826787 14 C 3.953183 4.138207 6.363369 2.816328 5.007994 15 C 1.744521 4.162377 7.820906 2.981158 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282358 17 C 6.219730 3.611927 3.610847 2.754460 3.633312 18 C 2.534987 6.261313 9.942826 4.323535 5.697282 19 C 6.536943 2.337041 2.342702 4.862712 4.317487 20 C 7.373945 4.107466 2.352166 4.144185 4.592823 21 C 5.820457 3.388505 5.775645 4.225208 1.341412 22 C 1.715253 6.012495 10.130051 5.046905 5.833385 23 C 7.480776 3.588196 1.340426 4.991879 4.852247 24 C 3.981016 7.642673 11.096970 5.128697 6.702050 25 C 7.009186 4.999575 6.173476 4.079816 2.086778 26 C 4.698377 8.733087 12.401901 6.498224 7.844401 27 C 4.972928 8.058713 11.025197 4.852390 6.794092 28 C 6.073654 10.008238 13.503633 7.428499 8.889377 29 C 6.290335 9.423641 12.245664 6.034913 7.974620 30 C 6.755899 10.316959 13.431638 7.228300 8.946111 31 C 8.189582 11.715891 14.696719 8.467437 10.208066 32 H 2.789338 2.387929 6.069233 3.304451 4.041704 33 H 3.266274 3.868751 7.410755 2.536767 2.078902 34 H 3.217820 2.282792 6.429086 3.350262 2.061184 35 H 4.400579 4.968491 6.901304 2.509481 5.192072 36 H 4.818514 3.951878 5.428561 3.121846 5.134177 37 H 3.891691 4.675450 7.063162 3.837185 5.915728 38 H 5.159571 4.537280 6.319718 0.973349 2.547317 39 H 6.419039 4.489471 4.494647 2.348308 3.909150 40 H 6.954447 2.580191 2.608400 5.832409 4.986757 41 H 8.326221 5.190388 2.590311 4.773605 5.423323 42 H 5.678133 2.970650 5.834093 4.872694 2.128573 43 H 2.451378 6.819466 11.090355 6.078998 6.631207 44 H 7.964982 5.998658 6.591556 4.682998 3.127547 45 H 4.424012 8.706435 12.639576 6.988057 8.073794 46 H 4.904936 7.434788 10.098799 3.924135 6.122172 47 H 6.774502 10.870076 14.500125 8.468469 9.802304 48 H 7.116492 9.901239 12.364633 6.202816 8.290159 6 7 8 9 10 6 N 0.000000 7 N 5.225629 0.000000 8 N 7.050567 2.253753 0.000000 9 N 7.614917 10.961670 13.053397 0.000000 10 C 3.213018 2.969888 4.411984 10.375392 0.000000 11 C 2.488334 4.469042 5.834457 10.047120 1.555562 12 C 3.591862 2.427778 3.601612 10.461407 1.547728 13 C 4.647756 3.294022 4.151083 11.798182 1.531823 14 C 2.992562 5.403208 6.895979 10.063237 2.546839 15 C 1.296372 4.946059 6.476780 8.869482 2.534488 16 C 5.514891 4.082815 4.243688 12.912062 2.561590 17 C 5.450030 3.618735 4.525171 12.160169 2.551339 18 C 1.380664 6.099191 7.854023 6.862615 4.405225 19 C 6.840255 4.972886 4.702958 14.201797 3.854640 20 C 6.787294 4.587616 4.959608 13.510379 3.842477 21 C 6.102291 2.198889 1.322884 12.519925 3.526190 22 C 2.315815 6.493647 7.949212 7.761744 4.760265 23 C 7.360933 5.157847 5.022059 14.446036 4.320756 24 C 2.460670 6.876064 8.792994 5.387731 5.527264 25 C 6.533009 1.321992 1.355537 12.114301 4.072712 26 C 3.739887 8.073946 9.903730 4.831544 6.815693 27 C 2.842167 6.700562 8.798361 4.832249 5.589735 28 C 4.878115 8.966681 10.885110 3.509109 7.921712 29 C 4.226462 7.748150 9.886529 3.508771 6.890831 30 C 5.071105 8.820025 10.876327 2.595985 7.953027 31 C 6.475042 9.979719 12.061785 1.158054 9.283234 32 H 3.328725 4.933639 5.913547 10.941380 2.140798 33 H 3.036083 2.721165 4.204818 9.490997 2.159727 34 H 3.997848 3.302551 3.914442 11.069093 2.200615 35 H 2.752181 5.337379 7.093712 9.272764 2.809998 36 H 4.032609 5.492251 6.787111 11.025758 2.769231 37 H 3.215112 6.409204 7.848729 10.085243 3.494362 38 H 3.798613 2.054950 4.152483 9.742899 1.936758 39 H 5.212532 3.575640 4.906696 11.446104 2.725144 40 H 7.583319 5.776812 5.185215 15.052506 4.715148 41 H 7.523225 5.201951 5.603947 13.908995 4.717967 42 H 6.402009 3.226326 2.155210 13.075770 3.916652 43 H 3.358726 7.324271 8.676902 7.724878 5.770724 44 H 7.266056 2.101914 2.151016 12.363403 4.910842 45 H 4.092519 8.464620 10.136534 5.635982 7.100455 46 H 2.469936 5.935506 8.095168 5.651433 4.806776 47 H 5.842846 9.923493 11.779791 3.488965 8.902724 48 H 4.861748 7.896829 10.098066 3.487766 7.225409 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889627 3.861743 2.489913 0.000000 16 C 3.167171 3.064996 1.393648 3.840431 4.494162 17 C 3.548719 3.660777 1.395492 3.583426 4.888811 18 C 3.670999 4.425496 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829521 20 C 4.723227 4.816233 2.436807 4.643013 6.145020 21 C 4.797930 2.527923 3.431187 6.002916 5.394145 22 C 3.914102 4.506451 6.162371 4.777037 2.434717 23 C 5.056884 5.074131 2.788933 5.161709 6.512798 24 C 4.940130 5.573229 7.019833 5.312444 3.585361 25 C 5.598246 3.473894 4.010409 6.515991 6.180261 26 C 6.159324 6.718549 8.317245 6.569403 4.720260 27 C 5.225438 5.825479 7.025056 5.364889 4.127873 28 C 7.354485 7.858214 9.422653 7.643690 5.971464 29 C 6.588829 7.107244 8.299314 6.631945 5.513516 30 C 7.537653 8.026575 9.413856 7.669597 6.301485 31 C 8.921572 9.364574 10.722447 8.981608 7.721616 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189937 2.642581 34 H 2.721695 1.089874 2.897557 4.203640 3.033776 35 H 2.160619 4.172500 3.509750 1.090490 2.738070 36 H 2.170086 4.239839 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722373 38 H 3.227567 2.450112 2.685730 3.766531 3.750315 39 H 3.735344 3.917148 2.133604 3.577864 4.908517 40 H 5.159344 5.044444 3.426075 5.645408 6.479984 41 H 5.604229 5.735568 3.423561 5.339517 6.999164 42 H 4.942073 2.860788 3.752225 6.229846 5.529018 43 H 4.948850 5.364154 7.159070 5.825739 3.494277 44 H 6.457699 4.456991 4.797618 7.243173 7.037811 45 H 6.334155 6.888502 8.583723 6.863450 4.839116 46 H 4.581203 5.216552 6.173964 4.623383 3.728224 47 H 8.291625 8.766162 10.410436 8.612435 6.866410 48 H 7.060608 7.544457 8.550619 6.972581 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767540 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402357 4.185119 6.870464 4.129394 4.804899 22 C 6.652444 7.247172 1.368380 8.008082 8.521570 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745840 1.475048 9.258360 9.117000 25 C 4.534501 4.153219 7.384875 5.130988 4.785580 26 C 9.126025 9.106639 2.508038 10.487486 10.473717 27 C 8.099622 7.516347 2.484433 9.395694 8.888631 28 C 10.322058 10.101083 3.778904 11.674914 11.479506 29 C 9.423135 8.687901 3.763851 10.700843 10.047468 30 C 10.454445 9.913562 4.266655 11.771163 11.286221 31 C 11.808450 11.139271 5.704570 13.109709 12.500545 32 H 2.766012 3.846956 4.314984 3.986054 4.811898 33 H 4.123140 4.470986 3.660363 5.449164 5.722578 34 H 2.941984 4.210034 4.681544 4.229805 5.209822 35 H 4.551004 3.774216 4.071748 5.567076 4.933133 36 H 3.380589 2.959059 5.335420 4.155649 3.803336 37 H 4.574053 4.589825 4.289927 5.531759 5.540667 38 H 3.962581 2.851109 4.918159 5.012432 4.165156 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839241 2.167384 8.869595 3.400585 1.083204 42 H 3.335843 4.693614 7.095671 3.997794 5.204854 43 H 7.568030 8.282262 2.213721 8.915172 9.545095 44 H 5.408740 4.672490 8.125408 5.877647 5.188104 45 H 9.249415 9.498269 2.735432 10.614258 10.840253 46 H 7.331020 6.551321 2.673530 8.582149 7.912588 47 H 11.258037 11.134460 4.655150 12.619845 12.511579 48 H 9.762343 8.771806 4.633909 10.984348 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756501 8.826321 0.000000 24 C 7.935176 2.536642 9.768461 0.000000 25 C 2.091578 7.702570 5.217711 8.163418 0.000000 26 C 9.018958 3.022463 11.072259 1.401382 9.328800 27 C 8.101112 3.766792 9.714268 1.400870 7.981303 28 C 10.095399 4.404269 12.175058 2.421977 10.203102 29 C 9.282003 4.948105 10.949105 2.422059 8.982851 30 C 10.213319 5.202950 12.118633 2.791746 10.045073 31 C 11.475721 6.616685 13.395649 4.229676 11.164105 32 H 4.769708 4.230427 4.838897 5.697233 5.924831 33 H 3.245649 3.817521 6.102003 4.693257 3.888715 34 H 2.642698 4.445459 5.187966 5.972834 4.134718 35 H 6.321399 4.870231 5.693610 4.863816 6.510947 36 H 5.984411 5.798426 4.302192 6.375509 6.461838 37 H 6.875096 4.677661 5.930528 5.330742 7.535812 38 H 3.770808 5.622416 5.056709 5.623466 3.250877 39 H 4.680262 7.217224 3.372224 7.354261 4.237621 40 H 4.581656 8.524821 2.163075 9.987066 5.829759 41 H 5.641593 9.388892 2.141564 9.781131 5.299669 42 H 1.081186 6.862524 4.882275 8.274446 3.152496 43 H 7.558046 1.079927 9.796975 2.941672 8.488652 44 H 3.135929 8.551843 5.751157 8.775393 1.080509 45 H 9.163392 2.726813 11.317341 2.162018 9.695134 46 H 7.455837 4.031224 8.803508 2.146726 7.219654 47 H 10.969780 5.068016 13.169677 3.406306 11.139806 48 H 9.611263 5.890360 11.100869 3.406729 9.087149 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805463 6.152687 8.075677 7.531709 8.391817 33 H 5.793277 4.972688 6.892848 6.217045 7.073934 34 H 7.003620 6.440597 8.236078 7.761905 8.569083 35 H 6.184222 4.662870 7.124711 5.846248 6.978730 36 H 7.651220 6.349742 8.708949 7.585327 8.679110 37 H 6.461386 5.534631 7.555045 6.775389 7.690694 38 H 6.962333 5.267840 7.825240 6.357866 7.561294 39 H 8.745060 6.945648 9.631576 8.025272 9.311012 40 H 11.157981 10.231105 12.393774 11.563089 12.578295 41 H 11.162396 9.422331 12.094472 10.502117 11.793592 42 H 9.288471 8.601711 10.444513 9.837279 10.692724 43 H 2.915981 4.304280 4.246653 5.302432 5.276817 44 H 9.947497 8.449287 10.720993 9.341899 10.443039 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399594 3.328945 0.000000 34 H 9.947793 2.561958 1.782522 0.000000 35 H 8.227311 3.061646 4.270104 4.699877 0.000000 36 H 9.963704 2.502274 4.748159 4.521661 1.777465 37 H 9.003295 2.488042 4.909276 4.831444 1.774747 38 H 8.741809 4.038729 2.568323 3.507205 3.450931 39 H 10.468004 4.301443 4.513824 4.670692 3.444668 40 H 13.943334 4.520775 6.127508 4.696195 6.453146 41 H 12.943791 5.786135 6.577154 6.217231 5.484374 42 H 12.001814 4.678411 3.636340 2.534593 6.707247 43 H 6.618866 5.166486 4.632382 5.207297 5.932830 44 H 11.473974 6.864977 4.778355 5.186517 7.124874 45 H 4.587331 6.825707 5.997519 7.007500 6.639632 46 H 4.600625 5.592883 4.469295 5.940818 3.822509 47 H 2.674411 8.950985 7.787426 9.076065 8.139424 48 H 2.673186 8.068174 6.702812 8.301829 6.074618 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801382 0.000000 39 H 3.096276 4.633114 2.389499 0.000000 40 H 4.974719 6.200478 5.988229 4.955803 0.000000 41 H 4.460769 6.230380 4.724363 2.501723 4.297704 42 H 6.205044 6.991436 4.582139 5.346093 4.212833 43 H 6.842649 5.654769 6.600757 8.272182 9.365789 44 H 7.148667 8.296918 3.767896 4.598423 6.605082 45 H 7.950897 6.661115 7.482274 9.248852 11.196941 46 H 5.533758 4.945386 4.346683 5.923814 9.469183 47 H 9.689189 8.460547 8.859451 10.691158 13.301586 48 H 7.840869 7.199131 6.450472 8.003917 11.903140 41 42 43 44 45 41 H 0.000000 42 H 6.127718 0.000000 43 H 10.431288 7.513820 0.000000 44 H 5.502444 4.168940 9.341237 0.000000 45 H 11.600562 9.311168 2.266886 10.393138 0.000000 46 H 8.400484 8.023766 4.774189 7.656011 4.295454 47 H 13.147591 11.272108 4.702550 11.668201 2.461196 48 H 10.446485 10.257020 6.322317 9.331713 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303004750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 0.000002 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 4.91D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000756 -0.000002916 -0.000001966 2 9 0.000000555 -0.000002439 -0.000000168 3 9 -0.000000367 0.000001282 0.000000656 4 8 -0.000000254 0.000001442 0.000000650 5 7 -0.000000068 -0.000001242 0.000003229 6 7 0.000000004 0.000000053 -0.000001586 7 7 -0.000000341 0.000000295 0.000003979 8 7 -0.000000188 -0.000001474 0.000005169 9 7 -0.000000535 0.000002715 -0.000001141 10 6 -0.000000103 0.000000084 0.000000280 11 6 0.000000273 -0.000000513 -0.000001511 12 6 0.000000209 -0.000001496 0.000001450 13 6 -0.000000102 0.000000325 0.000000366 14 6 -0.000000043 0.000001051 -0.000002743 15 6 0.000000416 -0.000001240 -0.000001711 16 6 0.000000196 -0.000000801 0.000000157 17 6 -0.000000377 0.000001921 0.000000757 18 6 0.000000273 -0.000001131 -0.000001764 19 6 0.000000085 -0.000000612 0.000000265 20 6 -0.000000547 0.000002253 0.000000756 21 6 0.000000284 -0.000001945 0.000004001 22 6 0.000000655 -0.000002927 -0.000001869 23 6 -0.000000165 0.000000957 0.000000628 24 6 0.000000170 -0.000000263 -0.000001604 25 6 -0.000000223 0.000000301 0.000005249 26 6 0.000000460 -0.000001114 -0.000001966 27 6 -0.000000205 0.000001304 -0.000001121 28 6 0.000000191 -0.000000265 -0.000002061 29 6 -0.000000209 0.000002111 -0.000000925 30 6 -0.000000170 0.000001263 -0.000001367 31 6 -0.000000446 0.000002101 -0.000001208 32 1 0.000000397 -0.000001432 -0.000001866 33 1 0.000000268 -0.000001471 0.000001601 34 1 0.000000495 -0.000002586 0.000001031 35 1 -0.000000292 0.000001978 -0.000002391 36 1 -0.000000148 0.000001481 -0.000002699 37 1 0.000000097 0.000000644 -0.000004017 38 1 -0.000000447 0.000001523 0.000001912 39 1 -0.000000689 0.000002920 0.000000836 40 1 0.000000323 -0.000001601 0.000000091 41 1 -0.000000785 0.000003486 0.000001017 42 1 0.000000447 -0.000003150 0.000003445 43 1 0.000000898 -0.000003796 -0.000002083 44 1 -0.000000608 0.000001041 0.000006229 45 1 0.000000636 -0.000002377 -0.000002451 46 1 -0.000000397 0.000001916 -0.000000785 47 1 0.000000311 -0.000000980 -0.000002209 48 1 -0.000000688 0.000003324 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000054 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= 3.05D-11 DEPred=-4.35D-11 R=-7.01D-01 Trust test=-7.01D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00265 0.00292 0.00447 0.00563 Eigenvalues --- 0.00789 0.00934 0.01297 0.01456 0.01480 Eigenvalues --- 0.01554 0.01818 0.01920 0.02089 0.02100 Eigenvalues --- 0.02148 0.02152 0.02168 0.02187 0.02189 Eigenvalues --- 0.02196 0.02202 0.02208 0.02215 0.02234 Eigenvalues --- 0.02238 0.02263 0.02273 0.02282 0.02306 Eigenvalues --- 0.02483 0.02507 0.02584 0.02811 0.04048 Eigenvalues --- 0.04883 0.05119 0.05266 0.05638 0.05672 Eigenvalues --- 0.05717 0.05809 0.06724 0.07007 0.07155 Eigenvalues --- 0.07745 0.08488 0.08675 0.09229 0.12455 Eigenvalues --- 0.14412 0.14929 0.15754 0.15952 0.15973 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16010 Eigenvalues --- 0.16030 0.16043 0.16088 0.16280 0.17192 Eigenvalues --- 0.17616 0.19521 0.20289 0.20622 0.22105 Eigenvalues --- 0.22476 0.22745 0.23298 0.23794 0.24081 Eigenvalues --- 0.24304 0.24388 0.24899 0.24990 0.25008 Eigenvalues --- 0.25362 0.25730 0.25980 0.26894 0.27740 Eigenvalues --- 0.28287 0.28911 0.29544 0.30676 0.31549 Eigenvalues --- 0.32621 0.33655 0.33914 0.34122 0.34556 Eigenvalues --- 0.34568 0.34611 0.34800 0.34931 0.35142 Eigenvalues --- 0.35476 0.35494 0.35541 0.35617 0.35638 Eigenvalues --- 0.35660 0.35747 0.35903 0.36125 0.36372 Eigenvalues --- 0.37091 0.39858 0.40832 0.41958 0.42518 Eigenvalues --- 0.42816 0.43354 0.44245 0.45973 0.46148 Eigenvalues --- 0.46696 0.46853 0.47317 0.47519 0.47683 Eigenvalues --- 0.48057 0.49323 0.49446 0.50573 0.52461 Eigenvalues --- 0.52916 0.53395 0.54898 0.56654 0.60444 Eigenvalues --- 0.64113 0.65738 1.29707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.51302293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62257 0.37743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 -0.00000 2.61800 R37 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.185915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758163 -1.550201 2.613114 2 9 0 -3.555641 -0.925056 1.740159 3 9 0 -6.938561 -0.986906 -1.491879 4 8 0 -0.783423 0.307286 -1.221395 5 7 0 -2.204365 2.004702 0.784782 6 7 0 1.569346 -1.036714 0.238611 7 7 0 -1.995106 2.742744 -0.324939 8 7 0 -3.830446 3.466162 0.764829 9 7 0 8.697231 0.779545 -1.731516 10 6 0 -1.506736 -0.179286 -0.116397 11 6 0 -0.867490 -1.537574 0.291268 12 6 0 -1.388227 0.834177 1.047350 13 6 0 -2.976243 -0.397451 -0.489805 14 6 0 -0.783592 -2.491030 -0.903347 15 6 0 0.498885 -1.349163 0.899723 16 6 0 -3.934663 -0.764745 0.452948 17 6 0 -3.420149 -0.237135 -1.803062 18 6 0 2.669327 -0.932457 1.066503 19 6 0 -5.270031 -0.968945 0.152487 20 6 0 -4.751850 -0.432991 -2.158332 21 6 0 -3.307323 2.438461 1.413052 22 6 0 2.416524 -1.173432 2.389563 23 6 0 -5.651659 -0.795633 -1.169328 24 6 0 3.974136 -0.574148 0.479260 25 6 0 -2.994030 3.608050 -0.292412 26 6 0 5.158284 -0.666274 1.223019 27 6 0 4.034628 -0.132288 -0.848722 28 6 0 6.375594 -0.316965 0.660451 29 6 0 5.247477 0.218031 -1.422693 30 6 0 6.421312 0.127352 -0.666634 31 6 0 7.682002 0.488598 -1.256385 32 1 0 -1.519268 -1.969126 1.058053 33 1 0 -0.343979 1.144552 1.132551 34 1 0 -1.719501 0.407371 1.993880 35 1 0 -0.125531 -2.073270 -1.665975 36 1 0 -1.773743 -2.651109 -1.336005 37 1 0 -0.383469 -3.455171 -0.582673 38 1 0 -1.026869 1.242027 -1.341399 39 1 0 -2.694943 0.040104 -2.559028 40 1 0 -5.980307 -1.249799 0.919839 41 1 0 -5.093307 -0.309557 -3.178872 42 1 0 -3.675458 1.985356 2.323071 43 1 0 3.095863 -1.143130 3.228504 44 1 0 -3.115520 4.364836 -1.053999 45 1 0 5.135500 -1.024534 2.246379 46 1 0 3.117838 -0.065132 -1.422341 47 1 0 7.289737 -0.391461 1.238430 48 1 0 5.291183 0.562147 -2.449907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445421 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531027 4.239653 6.295540 0.000000 5 N 4.975612 3.364844 6.045289 2.987481 0.000000 6 N 2.561240 5.341592 8.682255 3.077900 4.877438 7 N 5.885747 4.489171 6.301570 2.864134 1.349064 8 N 7.045240 4.506616 5.880725 4.817462 2.186414 9 N 9.345176 12.848777 15.737083 9.506106 11.255113 10 C 3.802553 2.863736 5.661177 1.407464 2.463456 11 C 2.834409 3.114581 6.351437 2.387200 3.818182 12 C 3.569856 2.876208 6.369477 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826783 14 C 3.953184 4.138195 6.363365 2.816332 5.007992 15 C 1.744520 4.162376 7.820907 2.981153 4.309197 16 C 5.225503 1.351396 3.585403 3.725988 3.282359 17 C 6.219731 3.611926 3.610847 2.754461 3.633304 18 C 2.534987 6.261317 9.942827 4.323531 5.697292 19 C 6.536947 2.337041 2.342702 4.862712 4.317486 20 C 7.373948 4.107466 2.352166 4.144186 4.592815 21 C 5.820460 3.388497 5.775609 4.225197 1.341412 22 C 1.715252 6.012501 10.130055 5.046900 5.833393 23 C 7.480779 3.588196 1.340426 4.991880 4.852242 24 C 3.981017 7.642679 11.096969 5.128695 6.702066 25 C 7.009179 4.999580 6.173465 4.079809 2.086778 26 C 4.698378 8.733092 12.401901 6.498220 7.844410 27 C 4.972928 8.058721 11.025195 4.852394 6.794122 28 C 6.073655 10.008245 13.503632 7.428495 8.889392 29 C 6.290336 9.423649 12.245660 6.034918 7.974653 30 C 6.755900 10.316967 13.431635 7.228301 8.946136 31 C 8.189583 11.715900 14.696715 8.467438 10.208094 32 H 2.789338 2.387920 6.069238 3.304451 4.041700 33 H 3.266264 3.868752 7.410753 2.536767 2.078903 34 H 3.217819 2.282793 6.429083 3.350262 2.061184 35 H 4.400581 4.968480 6.901296 2.509485 5.192072 36 H 4.818515 3.951861 5.428556 3.121853 5.134174 37 H 3.891695 4.675436 7.063160 3.837188 5.915726 38 H 5.159559 4.537283 6.319722 0.973349 2.547315 39 H 6.419040 4.489471 4.494647 2.348310 3.909140 40 H 6.954452 2.580191 2.608400 5.832409 4.986758 41 H 8.326224 5.190388 2.590311 4.773606 5.423314 42 H 5.678141 2.970630 5.834040 4.872682 2.128573 43 H 2.451378 6.819475 11.090360 6.078993 6.631217 44 H 7.964974 5.998666 6.591550 4.682992 3.127547 45 H 4.424013 8.706439 12.639578 6.988050 8.073794 46 H 4.904936 7.434797 10.098796 3.924144 6.122210 47 H 6.774503 10.870082 14.500125 8.468464 9.802314 48 H 7.116493 9.901248 12.364628 6.202824 8.290200 6 7 8 9 10 6 N 0.000000 7 N 5.225629 0.000000 8 N 7.050571 2.253753 0.000000 9 N 7.614916 10.961692 13.053442 0.000000 10 C 3.213019 2.969891 4.411971 10.375399 0.000000 11 C 2.488333 4.469044 5.834445 10.047119 1.555562 12 C 3.591870 2.427778 3.601611 10.461431 1.547727 13 C 4.647755 3.294030 4.151057 11.798185 1.531822 14 C 2.992561 5.403213 6.895961 10.063227 2.546839 15 C 1.296372 4.946058 6.476779 8.869481 2.534487 16 C 5.514890 4.082825 4.243667 12.912066 2.561590 17 C 5.450028 3.618739 4.525132 12.160167 2.551340 18 C 1.380664 6.099192 7.854038 6.862615 4.405227 19 C 6.840255 4.972897 4.702929 14.201799 3.854640 20 C 6.787292 4.587620 4.959562 13.510374 3.842477 21 C 6.102298 2.198889 1.322884 12.519969 3.526178 22 C 2.315815 6.493645 7.949229 7.761745 4.760266 23 C 7.360932 5.157856 5.022019 14.446034 4.320756 24 C 2.460670 6.876071 8.793018 5.387731 5.527267 25 C 6.533010 1.321992 1.355537 12.114333 4.072707 26 C 3.739888 8.073944 9.903749 4.831544 6.815694 27 C 2.842165 6.700586 8.798397 4.832249 5.589743 28 C 4.878115 8.966684 10.885137 3.509108 7.921715 29 C 4.226460 7.748177 9.886572 3.508771 6.890839 30 C 5.071104 8.820041 10.876364 2.595985 7.953033 31 C 6.475041 9.979739 12.061827 1.158054 9.283240 32 H 3.328725 4.933640 5.913534 10.941377 2.140798 33 H 3.036093 2.721160 4.204824 9.491027 2.159728 34 H 3.997858 3.302551 3.914443 11.069119 2.200615 35 H 2.752181 5.337384 7.093695 9.272754 2.809998 36 H 4.032608 5.492258 6.787086 11.025748 2.769231 37 H 3.215110 6.409208 7.848712 10.085226 3.494362 38 H 3.798608 2.054951 4.152471 9.742906 1.936758 39 H 5.212531 3.575638 4.906656 11.446099 2.725145 40 H 7.583319 5.776824 5.185193 15.052509 4.715148 41 H 7.523223 5.201954 5.603896 13.908987 4.717967 42 H 6.402019 3.226326 2.155210 13.075821 3.916636 43 H 3.358726 7.324270 8.676926 7.724882 5.770726 44 H 7.266055 2.101914 2.151016 12.363432 4.910839 45 H 4.092522 8.464608 10.136544 5.635981 7.100454 46 H 2.469932 5.935542 8.095209 5.651433 4.806788 47 H 5.842847 9.923491 11.779815 3.488964 8.902725 48 H 4.861744 7.896866 10.098116 3.487766 7.225420 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507546 2.889629 3.861743 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840422 4.494162 17 C 3.548722 3.660774 1.395492 3.583429 4.888811 18 C 3.670999 4.425506 5.880543 4.269908 2.216366 19 C 4.441280 4.372692 2.449614 4.853830 5.829521 20 C 4.723229 4.816230 2.436807 4.643015 6.145021 21 C 4.797920 2.527923 3.431162 6.002900 5.394146 22 C 3.914102 4.506458 6.162373 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161705 6.512799 24 C 4.940129 5.573243 7.019835 5.312440 3.585360 25 C 5.598241 3.473894 4.010401 6.515985 6.180259 26 C 6.159325 6.718558 8.317245 6.569403 4.720261 27 C 5.225436 5.825505 7.025059 5.364876 4.127872 28 C 7.354485 7.858227 9.422654 7.643688 5.971465 29 C 6.588827 7.107272 8.299317 6.631932 5.513514 30 C 7.537652 8.026596 9.413858 7.669589 6.301485 31 C 8.921571 9.364597 10.722449 8.981598 7.721615 32 H 1.094993 2.806384 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189940 2.642583 34 H 2.721695 1.089874 2.897556 4.203639 3.033781 35 H 2.160619 4.172503 3.509744 1.090490 2.738070 36 H 2.170086 4.239838 2.690917 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722373 38 H 3.227567 2.450110 2.685732 3.766535 3.750309 39 H 3.735350 3.917145 2.133605 3.577874 4.908519 40 H 5.159342 5.044444 3.426075 5.645397 6.479984 41 H 5.604233 5.735564 3.423560 5.339521 6.999166 42 H 4.942058 2.860787 3.752191 6.229823 5.529021 43 H 4.948849 5.364163 7.159073 5.825736 3.494276 44 H 6.457696 4.456990 4.797613 7.243169 7.037808 45 H 6.334158 6.888504 8.583723 6.863456 4.839118 46 H 4.581199 5.216585 6.173968 4.623364 3.728221 47 H 8.291625 8.766171 10.410436 8.612435 6.866410 48 H 7.060604 7.544489 8.550623 6.972563 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767540 0.000000 19 C 1.383901 2.789585 7.991881 0.000000 20 C 2.756200 1.392123 8.106966 2.428094 0.000000 21 C 3.402335 4.185085 6.870482 4.129366 4.804860 22 C 6.652449 7.247173 1.368380 8.008087 8.521572 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911139 7.745839 1.475048 9.258362 9.116998 25 C 4.534499 4.153202 7.384881 5.130984 4.785562 26 C 9.126028 9.106637 2.508039 10.487488 10.473716 27 C 8.099626 7.516346 2.484433 9.395696 8.888628 28 C 10.322061 10.101081 3.778905 11.674917 11.479504 29 C 9.423140 8.687899 3.763852 10.700845 10.047464 30 C 10.454449 9.913560 4.266656 11.771165 11.286217 31 C 11.808454 11.139268 5.704570 13.109711 12.500541 32 H 2.766011 3.846963 4.314983 3.986055 4.811905 33 H 4.123140 4.470984 3.660375 5.449164 5.722576 34 H 2.941984 4.210031 4.681557 4.229803 5.209819 35 H 4.550995 3.774214 4.071747 5.567066 4.933129 36 H 3.380576 2.959065 5.335418 4.155636 3.803339 37 H 4.574045 4.589830 4.289923 5.531751 5.540670 38 H 3.962584 2.851112 4.918154 5.012436 4.165159 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335806 4.693572 7.095695 3.997748 5.204805 43 H 7.568037 8.282264 2.213721 8.915178 9.545098 44 H 5.408742 4.672476 8.125411 5.877648 5.188090 45 H 9.249418 9.498268 2.735433 10.614261 10.840253 46 H 7.331025 6.551321 2.673530 8.582151 7.912585 47 H 11.258040 11.134458 4.655150 12.619847 12.511576 48 H 9.762348 8.771805 4.633909 10.984350 10.096427 21 22 23 24 25 21 C 0.000000 22 C 6.838257 0.000000 23 C 4.756465 8.826325 0.000000 24 C 7.935201 2.536642 9.768461 0.000000 25 C 2.091578 7.702575 5.217700 8.163431 0.000000 26 C 9.018979 3.022463 11.072259 1.401382 9.328805 27 C 8.101149 3.766794 9.714267 1.400870 7.981331 28 C 10.095427 4.404270 12.175057 2.421977 10.203114 29 C 9.282045 4.948107 10.949104 2.422059 8.982884 30 C 10.213356 5.202951 12.118631 2.791746 10.045097 31 C 11.475762 6.616686 13.395646 4.229676 11.164134 32 H 4.769694 4.230426 4.838901 5.697232 5.924826 33 H 3.245656 3.817527 6.102002 4.693276 3.888716 34 H 2.642700 4.445471 5.187963 5.972852 4.134719 35 H 6.321386 4.870230 5.693602 4.863812 6.510941 36 H 5.984388 5.798425 4.302186 6.375506 6.461831 37 H 6.875081 4.677658 5.930526 5.330734 7.535806 38 H 3.770799 5.622408 5.056713 5.623464 3.250871 39 H 4.680230 7.217224 3.372224 7.354259 4.237599 40 H 4.581634 8.524828 2.163075 9.987069 5.829760 41 H 5.641552 9.388893 2.141564 9.781128 5.299647 42 H 1.081186 6.862551 4.882224 8.274478 3.152496 43 H 7.558071 1.079927 9.796980 2.941674 8.488661 44 H 3.135930 8.551845 5.751151 8.775402 1.080509 45 H 9.163406 2.726811 11.317342 2.162018 9.695130 46 H 7.455879 4.031226 8.803506 2.146726 7.219691 47 H 10.969805 5.068016 13.169676 3.406306 11.139813 48 H 9.611311 5.890362 11.100866 3.406729 9.087192 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437930 32 H 6.805464 6.152685 8.075677 7.531706 8.391816 33 H 5.793288 4.972722 6.892864 6.217081 7.073961 34 H 7.003633 6.440623 8.236095 7.761933 8.569107 35 H 6.184224 4.662857 7.124709 5.846234 6.978722 36 H 7.651221 6.349731 8.708947 7.585315 8.679103 37 H 6.461385 5.534611 7.555040 6.775367 7.690680 38 H 6.962325 5.267849 7.825236 6.357877 7.561297 39 H 8.745057 6.945646 9.631572 8.025269 9.311008 40 H 11.157985 10.231108 12.393778 11.563092 12.578298 41 H 11.162393 9.422326 12.094467 10.502110 11.793586 42 H 9.288502 8.601751 10.444550 9.837325 10.692768 43 H 2.915980 4.304283 4.246654 5.302437 5.276820 44 H 9.947498 8.449313 10.721000 9.341929 10.443060 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399623 3.328941 0.000000 34 H 9.947818 2.561953 1.782523 0.000000 35 H 8.227302 3.061646 4.270110 4.699879 0.000000 36 H 9.963695 2.502274 4.748161 4.521656 1.777465 37 H 9.003279 2.488042 4.909278 4.831443 1.774747 38 H 8.741815 4.038728 2.568320 3.507204 3.450935 39 H 10.468000 4.301452 4.513822 4.670690 3.444673 40 H 13.943337 4.520774 6.127508 4.696194 6.453134 41 H 12.943783 5.786143 6.577151 6.217227 5.484372 42 H 12.001862 4.678392 3.636350 2.534595 6.707228 43 H 6.618869 5.166484 4.632389 5.207311 5.932829 44 H 11.474000 6.864973 4.778354 5.186518 7.124869 45 H 4.587330 6.825709 5.997519 7.007506 6.639639 46 H 4.600625 5.592880 4.469339 5.940849 3.822488 47 H 2.674411 8.950985 7.787437 9.076079 8.139425 48 H 2.673186 8.068170 6.702854 8.301861 6.074600 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964133 4.801385 0.000000 39 H 3.096291 4.633124 2.389500 0.000000 40 H 4.974704 6.200468 5.988233 4.955803 0.000000 41 H 4.460776 6.230386 4.724366 2.501723 4.297704 42 H 6.205011 6.991414 4.582129 5.346055 4.212792 43 H 6.842646 5.654764 6.600750 8.272183 9.365798 44 H 7.148663 8.296914 3.767891 4.598403 6.605087 45 H 7.950903 6.661122 7.482262 9.248850 11.196946 46 H 5.533742 4.945358 4.346702 5.923813 9.469186 47 H 9.689189 8.460545 8.859444 10.691154 13.301590 48 H 7.840853 7.199103 6.450489 8.003914 11.903143 41 42 43 44 45 41 H 0.000000 42 H 6.127667 0.000000 43 H 10.431290 7.513856 0.000000 44 H 5.502425 4.168940 9.341242 0.000000 45 H 11.600561 9.311192 2.266881 10.393129 0.000000 46 H 8.400479 8.023808 4.774194 7.656047 4.295454 47 H 13.147587 11.272143 4.702550 11.668204 2.461195 48 H 10.446477 10.257071 6.322322 9.331755 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307563527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3671 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000818 -0.000003524 -0.000002021 2 9 0.000000478 -0.000002405 -0.000000068 3 9 -0.000000290 0.000001278 0.000000664 4 8 -0.000000404 0.000001377 0.000000648 5 7 0.000000021 -0.000001058 0.000003037 6 7 0.000000247 -0.000000509 -0.000001532 7 7 -0.000000203 0.000000251 0.000003967 8 7 0.000000151 -0.000000986 0.000005502 9 7 -0.000000482 0.000002778 -0.000001154 10 6 0.000000072 -0.000000031 0.000000280 11 6 0.000000164 -0.000000411 -0.000001558 12 6 0.000000209 -0.000001318 0.000001472 13 6 -0.000000092 0.000000357 0.000000335 14 6 -0.000000034 0.000001005 -0.000002737 15 6 0.000000254 -0.000000781 -0.000001634 16 6 0.000000176 -0.000000937 0.000000200 17 6 -0.000000494 0.000001935 0.000000633 18 6 0.000000402 -0.000001134 -0.000001710 19 6 0.000000062 -0.000000595 0.000000225 20 6 -0.000000510 0.000002253 0.000000795 21 6 0.000000081 -0.000002067 0.000003860 22 6 0.000000697 -0.000002504 -0.000001981 23 6 -0.000000236 0.000001008 0.000000557 24 6 0.000000135 -0.000000357 -0.000001609 25 6 -0.000000541 -0.000000138 0.000005227 26 6 0.000000311 -0.000001115 -0.000002041 27 6 -0.000000227 0.000001305 -0.000001071 28 6 0.000000155 -0.000000401 -0.000001790 29 6 -0.000000489 0.000002105 -0.000000968 30 6 -0.000000152 0.000001292 -0.000001398 31 6 -0.000000294 0.000002094 -0.000001297 32 1 0.000000442 -0.000001454 -0.000001945 33 1 0.000000156 -0.000001411 0.000001611 34 1 0.000000448 -0.000002598 0.000001055 35 1 -0.000000262 0.000002016 -0.000002391 36 1 -0.000000150 0.000001486 -0.000002676 37 1 0.000000110 0.000000666 -0.000004027 38 1 -0.000000437 0.000001560 0.000001877 39 1 -0.000000621 0.000002901 0.000000850 40 1 0.000000338 -0.000001594 0.000000116 41 1 -0.000000785 0.000003474 0.000001036 42 1 0.000000423 -0.000003131 0.000003489 43 1 0.000000915 -0.000003692 -0.000002073 44 1 -0.000000588 0.000001024 0.000006250 45 1 0.000000653 -0.000002375 -0.000002453 46 1 -0.000000326 0.000001955 -0.000000759 47 1 0.000000361 -0.000000981 -0.000002219 48 1 -0.000000664 0.000003385 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000055 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 DE= -3.73D-11 DEPred=-2.19D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00265 0.00343 0.00456 0.00552 Eigenvalues --- 0.00785 0.00931 0.01254 0.01447 0.01483 Eigenvalues --- 0.01557 0.01818 0.01893 0.02091 0.02101 Eigenvalues --- 0.02148 0.02153 0.02180 0.02186 0.02191 Eigenvalues --- 0.02194 0.02201 0.02209 0.02215 0.02230 Eigenvalues --- 0.02239 0.02265 0.02273 0.02282 0.02306 Eigenvalues --- 0.02478 0.02504 0.02572 0.02802 0.04049 Eigenvalues --- 0.04880 0.05112 0.05271 0.05639 0.05681 Eigenvalues --- 0.05716 0.05813 0.06718 0.06934 0.07061 Eigenvalues --- 0.07705 0.08436 0.08678 0.09221 0.12420 Eigenvalues --- 0.14047 0.14941 0.15848 0.15954 0.15976 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16010 Eigenvalues --- 0.16030 0.16054 0.16085 0.16263 0.17205 Eigenvalues --- 0.17460 0.19326 0.20383 0.20805 0.22101 Eigenvalues --- 0.22467 0.22748 0.23283 0.23797 0.24043 Eigenvalues --- 0.24279 0.24437 0.24882 0.24977 0.25000 Eigenvalues --- 0.25348 0.25730 0.25973 0.26899 0.27785 Eigenvalues --- 0.28223 0.28947 0.29570 0.30676 0.31547 Eigenvalues --- 0.32605 0.33654 0.33961 0.34136 0.34559 Eigenvalues --- 0.34569 0.34623 0.34819 0.34929 0.35119 Eigenvalues --- 0.35475 0.35496 0.35537 0.35607 0.35641 Eigenvalues --- 0.35666 0.35730 0.35906 0.36130 0.36380 Eigenvalues --- 0.37056 0.39806 0.40484 0.41954 0.42420 Eigenvalues --- 0.42840 0.43341 0.44286 0.45902 0.45991 Eigenvalues --- 0.46682 0.46786 0.47282 0.47514 0.47666 Eigenvalues --- 0.48060 0.49096 0.49428 0.50269 0.52530 Eigenvalues --- 0.52915 0.53293 0.54906 0.56645 0.60350 Eigenvalues --- 0.64006 0.65654 1.29752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.05365381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31343394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61520 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 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0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.420384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550220 2.613108 2 9 0 -3.555640 -0.925046 1.740162 3 9 0 -6.938569 -0.986902 -1.491867 4 8 0 -0.783427 0.307271 -1.221407 5 7 0 -2.204354 2.004700 0.784772 6 7 0 1.569344 -1.036727 0.238607 7 7 0 -1.995104 2.742733 -0.324957 8 7 0 -3.830410 3.466188 0.764843 9 7 0 8.697224 0.779578 -1.731499 10 6 0 -1.506737 -0.179295 -0.116405 11 6 0 -0.867494 -1.537584 0.291262 12 6 0 -1.388220 0.834172 1.047339 13 6 0 -2.976246 -0.397456 -0.489806 14 6 0 -0.783596 -2.491040 -0.903353 15 6 0 0.498882 -1.349175 0.899717 16 6 0 -3.934664 -0.764741 0.452951 17 6 0 -3.420154 -0.237147 -1.803064 18 6 0 2.669323 -0.932465 1.066501 19 6 0 -5.270034 -0.968938 0.152494 20 6 0 -4.751857 -0.433001 -2.158329 21 6 0 -3.307291 2.438481 1.413062 22 6 0 2.416518 -1.173438 2.389561 23 6 0 -5.651665 -0.795632 -1.169320 24 6 0 3.974132 -0.574150 0.479261 25 6 0 -2.994015 3.608054 -0.292416 26 6 0 5.158279 -0.666278 1.223020 27 6 0 4.034624 -0.132281 -0.848718 28 6 0 6.375588 -0.316960 0.660457 29 6 0 5.247472 0.218047 -1.422685 30 6 0 6.421306 0.127366 -0.666625 31 6 0 7.681996 0.488623 -1.256372 32 1 0 -1.519272 -1.969134 1.058046 33 1 0 -0.343971 1.144543 1.132536 34 1 0 -1.719493 0.407369 1.993872 35 1 0 -0.125533 -2.073282 -1.665980 36 1 0 -1.773748 -2.651115 -1.336013 37 1 0 -0.383477 -3.455183 -0.582678 38 1 0 -1.026873 1.242012 -1.341414 39 1 0 -2.694949 0.040084 -2.559033 40 1 0 -5.980309 -1.249784 0.919850 41 1 0 -5.093315 -0.309572 -3.178869 42 1 0 -3.675416 1.985387 2.323091 43 1 0 3.095855 -1.143130 3.228503 44 1 0 -3.115507 4.364837 -1.054006 45 1 0 5.135494 -1.024545 2.246378 46 1 0 3.117834 -0.065124 -1.422338 47 1 0 7.289731 -0.391457 1.238436 48 1 0 5.291177 0.562171 -2.449897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531034 4.239654 6.295539 0.000000 5 N 4.975616 3.364842 6.045293 2.987482 0.000000 6 N 2.561240 5.341592 8.682258 3.077905 4.877435 7 N 5.885756 4.489164 6.301564 2.864133 1.349064 8 N 7.045240 4.506627 5.880766 4.817474 2.186414 9 N 9.345176 12.848769 15.737087 9.506104 11.255085 10 C 3.802556 2.863737 5.661177 1.407464 2.463458 11 C 2.834409 3.114586 6.351437 2.387200 3.818183 12 C 3.569860 2.876207 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826787 14 C 3.953183 4.138205 6.363369 2.816328 5.007994 15 C 1.744521 4.162377 7.820907 2.981157 4.309197 16 C 5.225500 1.351396 3.585403 3.725987 3.282360 17 C 6.219730 3.611927 3.610847 2.754460 3.633310 18 C 2.534987 6.261313 9.942826 4.323534 5.697283 19 C 6.536944 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144185 4.592821 21 C 5.820458 3.388508 5.775642 4.225207 1.341412 22 C 1.715253 6.012495 10.130051 5.046903 5.833383 23 C 7.480776 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642674 11.096970 5.128697 6.702051 25 C 7.009185 4.999579 6.173476 4.079815 2.086778 26 C 4.698377 8.733086 12.401901 6.498222 7.844396 27 C 4.972928 8.058715 11.025197 4.852392 6.794101 28 C 6.073654 10.008238 13.503632 7.428497 8.889373 29 C 6.290335 9.423643 12.245663 6.034916 7.974628 30 C 6.755899 10.316960 13.431637 7.228300 8.946113 31 C 8.189582 11.715893 14.696719 8.467437 10.208068 32 H 2.789337 2.387927 6.069235 3.304451 4.041705 33 H 3.266272 3.868751 7.410754 2.536768 2.078902 34 H 3.217821 2.282792 6.429084 3.350262 2.061184 35 H 4.400580 4.968489 6.901304 2.509482 5.192072 36 H 4.818514 3.951874 5.428561 3.121846 5.134177 37 H 3.891692 4.675446 7.063162 3.837186 5.915728 38 H 5.159568 4.537281 6.319719 0.973349 2.547316 39 H 6.419039 4.489471 4.494647 2.348308 3.909147 40 H 6.954448 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773604 5.423321 42 H 5.678136 2.970652 5.834087 4.872693 2.128573 43 H 2.451378 6.819466 11.090355 6.078996 6.631204 44 H 7.964981 5.998663 6.591558 4.682998 3.127547 45 H 4.424012 8.706433 12.639577 6.988053 8.073784 46 H 4.904936 7.434792 10.098799 3.924141 6.122188 47 H 6.774502 10.870075 14.500125 8.468466 9.802297 48 H 7.116492 9.901242 12.364633 6.202820 8.290172 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050569 2.253753 0.000000 9 N 7.614917 10.961670 13.053399 0.000000 10 C 3.213019 2.969889 4.411984 10.375393 0.000000 11 C 2.488334 4.469042 5.834457 10.047120 1.555562 12 C 3.591865 2.427778 3.601612 10.461410 1.547727 13 C 4.647756 3.294025 4.151083 11.798183 1.531823 14 C 2.992562 5.403209 6.895979 10.063236 2.546839 15 C 1.296372 4.946059 6.476781 8.869482 2.534488 16 C 5.514891 4.082818 4.243690 12.912062 2.561590 17 C 5.450031 3.618736 4.525169 12.160169 2.551339 18 C 1.380664 6.099189 7.854023 6.862615 4.405225 19 C 6.840256 4.972889 4.702960 14.201797 3.854640 20 C 6.787294 4.587616 4.959605 13.510378 3.842477 21 C 6.102293 2.198889 1.322884 12.519929 3.526190 22 C 2.315815 6.493643 7.949211 7.761744 4.760264 23 C 7.360934 5.157850 5.022058 14.446036 4.320756 24 C 2.460670 6.876063 8.792995 5.387731 5.527264 25 C 6.533010 1.321992 1.355537 12.114302 4.072712 26 C 3.739888 8.073938 9.903724 4.831544 6.815691 27 C 2.842166 6.700570 8.798370 4.832249 5.589738 28 C 4.878115 8.966674 10.885105 3.509109 7.921711 29 C 4.226461 7.748157 9.886538 3.508771 6.890833 30 C 5.071104 8.820025 10.876329 2.595985 7.953028 31 C 6.475042 9.979719 12.061787 1.158054 9.283234 32 H 3.328725 4.933640 5.913549 10.941379 2.140798 33 H 3.036086 2.721164 4.204818 9.491001 2.159728 34 H 3.997852 3.302551 3.914442 11.069098 2.200615 35 H 2.752181 5.337380 7.093712 9.272764 2.809999 36 H 4.032609 5.492252 6.787110 11.025757 2.769230 37 H 3.215112 6.409205 7.848729 10.085243 3.494362 38 H 3.798613 2.054950 4.152481 9.742899 1.936758 39 H 5.212533 3.575639 4.906692 11.446103 2.725144 40 H 7.583320 5.776815 5.185218 15.052506 4.715148 41 H 7.523226 5.201951 5.603942 13.908994 4.717967 42 H 6.402012 3.226326 2.155210 13.075776 3.916651 43 H 3.358726 7.324266 8.676900 7.724879 5.770722 44 H 7.266056 2.101914 2.151016 12.363402 4.910843 45 H 4.092521 8.464607 10.136522 5.635981 7.100452 46 H 2.469934 5.935523 8.095185 5.651433 4.806782 47 H 5.842847 9.923482 11.779782 3.488965 8.902721 48 H 4.861746 7.896842 10.098081 3.487767 7.225413 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840430 4.494162 17 C 3.548720 3.660775 1.395492 3.583427 4.888811 18 C 3.670999 4.425497 5.880542 4.269910 2.216366 19 C 4.441282 4.372692 2.449614 4.853837 5.829521 20 C 4.723228 4.816232 2.436807 4.643014 6.145021 21 C 4.797931 2.527923 3.431186 6.002915 5.394146 22 C 3.914102 4.506449 6.162370 4.777038 2.434717 23 C 5.056885 5.074130 2.788933 5.161709 6.512799 24 C 4.940130 5.573230 7.019833 5.312445 3.585360 25 C 5.598246 3.473894 4.010410 6.515991 6.180261 26 C 6.159325 6.718546 8.317243 6.569407 4.720260 27 C 5.225436 5.825487 7.025057 5.364884 4.127873 28 C 7.354485 7.858212 9.422652 7.643693 5.971465 29 C 6.588828 7.107252 8.299315 6.631941 5.513515 30 C 7.537653 8.026578 9.413856 7.669597 6.301485 31 C 8.921572 9.364577 10.722447 8.981607 7.721616 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642581 34 H 2.721695 1.089874 2.897555 4.203640 3.033778 35 H 2.160619 4.172501 3.509749 1.090490 2.738070 36 H 2.170086 4.239838 2.690920 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685730 3.766532 3.750313 39 H 3.735346 3.917146 2.133605 3.577867 4.908518 40 H 5.159344 5.044443 3.426075 5.645406 6.479984 41 H 5.604230 5.735566 3.423561 5.339518 6.999165 42 H 4.942073 2.860788 3.752222 6.229845 5.529020 43 H 4.948850 5.364152 7.159069 5.825740 3.494277 44 H 6.457700 4.456991 4.797619 7.243173 7.037811 45 H 6.334157 6.888496 8.583722 6.863458 4.839117 46 H 4.581200 5.216565 6.173967 4.623373 3.728222 47 H 8.291626 8.766158 10.410434 8.612440 6.866410 48 H 7.060606 7.544468 8.550621 6.972573 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402358 4.185115 6.870466 4.129394 4.804894 22 C 6.652444 7.247171 1.368380 8.008082 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911136 7.745840 1.475048 9.258361 9.117000 25 C 4.534504 4.153218 7.384874 5.130990 4.785578 26 C 9.126025 9.106638 2.508039 10.487486 10.473717 27 C 8.099623 7.516348 2.484433 9.395695 8.888631 28 C 10.322057 10.101082 3.778904 11.674914 11.479506 29 C 9.423137 8.687901 3.763851 10.700844 10.047468 30 C 10.454446 9.913562 4.266655 11.771163 11.286220 31 C 11.808450 11.139270 5.704570 13.109709 12.500544 32 H 2.766012 3.846958 4.314984 3.986055 4.811900 33 H 4.123140 4.470986 3.660363 5.449164 5.722578 34 H 2.941983 4.210032 4.681547 4.229803 5.209820 35 H 4.551003 3.774217 4.071748 5.567075 4.933133 36 H 3.380586 2.959060 5.335420 4.155646 3.803337 37 H 4.574050 4.589826 4.289928 5.531757 5.540668 38 H 3.962582 2.851110 4.918157 5.012433 4.165156 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335841 4.693609 7.095674 3.997791 5.204849 43 H 7.568030 8.282261 2.213721 8.915172 9.545095 44 H 5.408744 4.672489 8.125406 5.877651 5.188104 45 H 9.249414 9.498268 2.735432 10.614258 10.840253 46 H 7.331023 6.551323 2.673530 8.582151 7.912588 47 H 11.258036 11.134459 4.655150 12.619844 12.511578 48 H 9.762345 8.771807 4.633909 10.984349 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756498 8.826321 0.000000 24 C 7.935178 2.536642 9.768461 0.000000 25 C 2.091578 7.702566 5.217711 8.163417 0.000000 26 C 9.018954 3.022463 11.072259 1.401382 9.328792 27 C 8.101122 3.766792 9.714268 1.400870 7.981311 28 C 10.095396 4.404269 12.175057 2.421977 10.203095 29 C 9.282012 4.948105 10.949105 2.422059 8.982859 30 C 10.213323 5.202950 12.118633 2.791746 10.045073 31 C 11.475724 6.616685 13.395648 4.229676 11.164106 32 H 4.769708 4.230427 4.838898 5.697233 5.924832 33 H 3.245649 3.817518 6.102003 4.693259 3.888715 34 H 2.642699 4.445459 5.187964 5.972837 4.134718 35 H 6.321399 4.870231 5.693610 4.863816 6.510947 36 H 5.984409 5.798427 4.302191 6.375509 6.461837 37 H 6.875096 4.677664 5.930528 5.330743 7.535812 38 H 3.770807 5.622412 5.056710 5.623464 3.250876 39 H 4.680258 7.217223 3.372224 7.354260 4.237618 40 H 4.581657 8.524821 2.163075 9.987066 5.829763 41 H 5.641587 9.388891 2.141564 9.781131 5.299667 42 H 1.081186 6.862526 4.882270 8.274450 3.152496 43 H 7.558045 1.079927 9.796974 2.941673 8.488647 44 H 3.135929 8.551839 5.751160 8.775391 1.080509 45 H 9.163383 2.726812 11.317340 2.162018 9.695121 46 H 7.455854 4.031225 8.803509 2.146726 7.219671 47 H 10.969773 5.068016 13.169676 3.406306 11.139795 48 H 9.611277 5.890361 11.100869 3.406729 9.087163 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805464 6.152686 8.075678 7.531707 8.391817 33 H 5.793273 4.972699 6.892845 6.217055 7.073938 34 H 7.003619 6.440605 8.236078 7.761913 8.569087 35 H 6.184226 4.662865 7.124714 5.846243 6.978730 36 H 7.651224 6.349737 8.708952 7.585323 8.679110 37 H 6.461393 5.534625 7.555050 6.775383 7.690694 38 H 6.962327 5.267844 7.825235 6.357870 7.561293 39 H 8.745059 6.945648 9.631575 8.025272 9.311011 40 H 11.157981 10.231106 12.393774 11.563090 12.578295 41 H 11.162395 9.422330 12.094471 10.502116 11.793591 42 H 9.288469 8.601721 10.444513 9.837289 10.692729 43 H 2.915980 4.304281 4.246653 5.302434 5.276818 44 H 9.947488 8.449295 10.720984 9.341906 10.443038 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399598 3.328944 0.000000 34 H 9.947797 2.561958 1.782522 0.000000 35 H 8.227310 3.061646 4.270105 4.699878 0.000000 36 H 9.963703 2.502274 4.748159 4.521659 1.777465 37 H 9.003295 2.488041 4.909276 4.831445 1.774747 38 H 8.741809 4.038729 2.568323 3.507204 3.450932 39 H 10.468003 4.301446 4.513824 4.670691 3.444670 40 H 13.943334 4.520775 6.127507 4.696193 6.453144 41 H 12.943789 5.786137 6.577153 6.217228 5.484375 42 H 12.001819 4.678412 3.636340 2.534593 6.707246 43 H 6.618867 5.166485 4.632378 5.207297 5.932831 44 H 11.473973 6.864978 4.778355 5.186517 7.124874 45 H 4.587331 6.825709 5.997510 7.007495 6.639639 46 H 4.600625 5.592881 4.469313 5.940830 3.822498 47 H 2.674411 8.950986 7.787420 9.076063 8.139429 48 H 2.673186 8.068172 6.702826 8.301840 6.074610 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801383 0.000000 39 H 3.096279 4.633116 2.389499 0.000000 40 H 4.974717 6.200476 5.988230 4.955803 0.000000 41 H 4.460771 6.230381 4.724364 2.501723 4.297704 42 H 6.205041 6.991435 4.582138 5.346088 4.212831 43 H 6.842650 5.654772 6.600752 8.272181 9.365789 44 H 7.148667 8.296918 3.767895 4.598421 6.605087 45 H 7.950904 6.661126 7.482266 9.248851 11.196941 46 H 5.533749 4.945372 4.346694 5.923815 9.469185 47 H 9.689194 8.460555 8.859444 10.691156 13.301586 48 H 7.840862 7.199121 6.450479 8.003918 11.903142 41 42 43 44 45 41 H 0.000000 42 H 6.127711 0.000000 43 H 10.431287 7.513821 0.000000 44 H 5.502443 4.168940 9.341232 0.000000 45 H 11.600562 9.311161 2.266883 10.393123 0.000000 46 H 8.400484 8.023782 4.774191 7.656028 4.295453 47 H 13.147590 11.272104 4.702550 11.668188 2.461196 48 H 10.446484 10.257034 6.322319 9.331727 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302409991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3486. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3486. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000710 -0.000002626 -0.000001945 2 9 0.000000524 -0.000002446 -0.000000219 3 9 -0.000000363 0.000001268 0.000000648 4 8 -0.000000211 0.000001446 0.000000707 5 7 -0.000000001 -0.000001206 0.000003242 6 7 -0.000000013 0.000000195 -0.000001567 7 7 -0.000000321 0.000000131 0.000004014 8 7 -0.000000405 -0.000001680 0.000005017 9 7 -0.000000598 0.000002680 -0.000001133 10 6 -0.000000173 0.000000061 0.000000291 11 6 0.000000222 -0.000000517 -0.000001551 12 6 0.000000203 -0.000001419 0.000001496 13 6 -0.000000200 0.000000319 0.000000363 14 6 -0.000000070 0.000001025 -0.000002772 15 6 0.000000451 -0.000001499 -0.000001692 16 6 0.000000206 -0.000000805 0.000000129 17 6 -0.000000319 0.000001921 0.000000832 18 6 0.000000192 -0.000001036 -0.000001708 19 6 0.000000232 -0.000000625 0.000000366 20 6 -0.000000540 0.000002274 0.000000732 21 6 0.000000404 -0.000001971 0.000004001 22 6 0.000000744 -0.000003168 -0.000001899 23 6 -0.000000253 0.000000959 0.000000580 24 6 0.000000207 -0.000000258 -0.000001590 25 6 -0.000000119 0.000000547 0.000005411 26 6 0.000000461 -0.000001096 -0.000001980 27 6 -0.000000194 0.000001331 -0.000001189 28 6 0.000000156 -0.000000371 -0.000001838 29 6 -0.000000404 0.000002097 -0.000001000 30 6 -0.000000338 0.000001227 -0.000001335 31 6 -0.000000105 0.000002203 -0.000001333 32 1 0.000000399 -0.000001407 -0.000001882 33 1 0.000000239 -0.000001456 0.000001593 34 1 0.000000513 -0.000002576 0.000001005 35 1 -0.000000278 0.000001990 -0.000002399 36 1 -0.000000123 0.000001474 -0.000002691 37 1 0.000000104 0.000000660 -0.000004017 38 1 -0.000000442 0.000001529 0.000001879 39 1 -0.000000697 0.000002922 0.000000839 40 1 0.000000302 -0.000001612 0.000000087 41 1 -0.000000803 0.000003494 0.000000993 42 1 0.000000433 -0.000003141 0.000003412 43 1 0.000000908 -0.000003819 -0.000002091 44 1 -0.000000610 0.000001041 0.000006207 45 1 0.000000646 -0.000002372 -0.000002454 46 1 -0.000000362 0.000001946 -0.000000765 47 1 0.000000348 -0.000000987 -0.000002226 48 1 -0.000000660 0.000003354 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000093 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= 3.82D-11 DEPred=-1.42D-11 R=-2.69D+00 Trust test=-2.69D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00101 0.00210 0.00275 0.00448 0.00594 Eigenvalues --- 0.00807 0.00937 0.01296 0.01454 0.01485 Eigenvalues --- 0.01554 0.01819 0.01959 0.02090 0.02103 Eigenvalues --- 0.02148 0.02153 0.02185 0.02189 0.02193 Eigenvalues --- 0.02200 0.02207 0.02214 0.02227 0.02238 Eigenvalues --- 0.02263 0.02272 0.02281 0.02300 0.02342 Eigenvalues --- 0.02476 0.02504 0.02683 0.02854 0.04046 Eigenvalues --- 0.04898 0.05166 0.05293 0.05638 0.05691 Eigenvalues --- 0.05716 0.05822 0.06728 0.07059 0.07454 Eigenvalues --- 0.07780 0.08474 0.08743 0.09236 0.12539 Eigenvalues --- 0.14477 0.15086 0.15794 0.15958 0.15975 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16011 Eigenvalues --- 0.16031 0.16042 0.16088 0.16283 0.17212 Eigenvalues --- 0.17538 0.19534 0.20387 0.21097 0.22106 Eigenvalues --- 0.22498 0.22750 0.23265 0.23762 0.24068 Eigenvalues --- 0.24249 0.24347 0.24914 0.24998 0.25003 Eigenvalues --- 0.25357 0.25764 0.25988 0.26879 0.27761 Eigenvalues --- 0.28450 0.28951 0.29588 0.30783 0.31610 Eigenvalues --- 0.32673 0.33709 0.33959 0.34103 0.34562 Eigenvalues --- 0.34570 0.34624 0.34809 0.34934 0.35163 Eigenvalues --- 0.35476 0.35496 0.35553 0.35611 0.35645 Eigenvalues --- 0.35669 0.35741 0.35904 0.36131 0.36380 Eigenvalues --- 0.37089 0.39980 0.40679 0.41968 0.42553 Eigenvalues --- 0.42989 0.43433 0.44278 0.45981 0.46107 Eigenvalues --- 0.46713 0.46902 0.47297 0.47545 0.47711 Eigenvalues --- 0.48071 0.49342 0.49440 0.50474 0.52497 Eigenvalues --- 0.52903 0.53376 0.54934 0.56629 0.60475 Eigenvalues --- 0.63984 0.65773 1.29825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.08125474D-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: 0.26016 0.73984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61520 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 0.00000 1.87576 A3 2.09782 0.00000 -0.00000 0.00000 -0.00000 2.09782 A4 1.91337 0.00000 -0.00000 0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 0.00000 -0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 0.00000 1.92929 A12 1.92117 0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 0.00000 1.88191 A21 1.92744 -0.00000 -0.00000 0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 -0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 0.00000 2.11554 A29 2.03546 0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 -0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 -0.00000 0.00000 2.11380 A38 2.18060 -0.00000 -0.00000 0.00000 -0.00000 2.18060 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 -0.00000 0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 -0.00000 0.00000 2.06351 A44 2.09226 -0.00000 -0.00000 0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 -0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 A49 2.11463 0.00000 0.00000 -0.00000 0.00000 2.11464 A50 2.12642 -0.00000 -0.00000 0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 -0.00000 0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 -0.00000 0.00000 2.09171 A54 1.92501 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 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.864115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550210 2.613110 2 9 0 -3.555643 -0.925059 1.740157 3 9 0 -6.938562 -0.986905 -1.491882 4 8 0 -0.783424 0.307284 -1.221396 5 7 0 -2.204364 2.004700 0.784784 6 7 0 1.569345 -1.036720 0.238608 7 7 0 -1.995108 2.742741 -0.324938 8 7 0 -3.830431 3.466176 0.764847 9 7 0 8.697229 0.779552 -1.731513 10 6 0 -1.506737 -0.179289 -0.116399 11 6 0 -0.867491 -1.537578 0.291265 12 6 0 -1.388227 0.834174 1.047350 13 6 0 -2.976244 -0.397452 -0.489806 14 6 0 -0.783593 -2.491031 -0.903352 15 6 0 0.498884 -1.349168 0.899719 16 6 0 -3.934664 -0.764746 0.452946 17 6 0 -3.420149 -0.237136 -1.803064 18 6 0 2.669326 -0.932460 1.066502 19 6 0 -5.270033 -0.968946 0.152484 20 6 0 -4.751851 -0.432992 -2.158334 21 6 0 -3.307311 2.438469 1.413065 22 6 0 2.416522 -1.173433 2.389561 23 6 0 -5.651660 -0.795633 -1.169330 24 6 0 3.974135 -0.574149 0.479259 25 6 0 -2.994025 3.608055 -0.292403 26 6 0 5.158280 -0.666256 1.223025 27 6 0 4.034630 -0.132307 -0.848729 28 6 0 6.375589 -0.316945 0.660458 29 6 0 5.247478 0.218014 -1.422699 30 6 0 6.421311 0.127354 -0.666634 31 6 0 7.682001 0.488603 -1.256383 32 1 0 -1.519269 -1.969130 1.058049 33 1 0 -0.343979 1.144547 1.132552 34 1 0 -1.719503 0.407366 1.993879 35 1 0 -0.125532 -2.073270 -1.665979 36 1 0 -1.773745 -2.651108 -1.336011 37 1 0 -0.383471 -3.455173 -0.582680 38 1 0 -1.026872 1.242025 -1.341400 39 1 0 -2.694943 0.040102 -2.559029 40 1 0 -5.980309 -1.249800 0.919836 41 1 0 -5.093307 -0.309557 -3.178875 42 1 0 -3.675442 1.985367 2.323087 43 1 0 3.095860 -1.143129 3.228503 44 1 0 -3.115515 4.364842 -1.053989 45 1 0 5.135494 -1.024500 2.246390 46 1 0 3.117842 -0.065166 -1.422353 47 1 0 7.289731 -0.391426 1.238442 48 1 0 5.291186 0.562116 -2.449918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445423 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531028 4.239654 6.295539 0.000000 5 N 4.975613 3.364845 6.045292 2.987482 0.000000 6 N 2.561240 5.341594 8.682256 3.077903 4.877441 7 N 5.885750 4.489169 6.301568 2.864134 1.349064 8 N 7.045240 4.506626 5.880751 4.817469 2.186414 9 N 9.345177 12.848778 15.737083 9.506106 11.255109 10 C 3.802554 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351437 2.387200 3.818183 12 C 3.569857 2.876208 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826786 14 C 3.953184 4.138197 6.363364 2.816331 5.007993 15 C 1.744521 4.162379 7.820908 2.981154 4.309198 16 C 5.225504 1.351396 3.585403 3.725988 3.282361 17 C 6.219731 3.611927 3.610847 2.754460 3.633307 18 C 2.534987 6.261318 9.942827 4.323531 5.697291 19 C 6.536948 2.337041 2.342702 4.862712 4.317488 20 C 7.373948 4.107466 2.352166 4.144185 4.592818 21 C 5.820459 3.388506 5.775629 4.225203 1.341412 22 C 1.715252 6.012501 10.130054 5.046899 5.833388 23 C 7.480780 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642680 11.096969 5.128696 6.702063 25 C 7.009181 4.999583 6.173474 4.079813 2.086778 26 C 4.698377 8.733091 12.401901 6.498217 7.844398 27 C 4.972929 8.058724 11.025195 4.852398 6.794130 28 C 6.073655 10.008244 13.503631 7.428493 8.889381 29 C 6.290336 9.423652 12.245660 6.034921 7.974658 30 C 6.755900 10.316968 13.431635 7.228301 8.946133 31 C 8.189583 11.715901 14.696715 8.467439 10.208090 32 H 2.789338 2.387923 6.069238 3.304451 4.041702 33 H 3.266265 3.868752 7.410754 2.536768 2.078903 34 H 3.217822 2.282793 6.429083 3.350262 2.061184 35 H 4.400581 4.968483 6.901296 2.509485 5.192073 36 H 4.818515 3.951863 5.428555 3.121851 5.134175 37 H 3.891695 4.675439 7.063159 3.837188 5.915727 38 H 5.159562 4.537283 6.319720 0.973349 2.547316 39 H 6.419039 4.489471 4.494647 2.348309 3.909143 40 H 6.954453 2.580191 2.608400 5.832409 4.986760 41 H 8.326224 5.190388 2.590311 4.773605 5.423317 42 H 5.678140 2.970646 5.834068 4.872688 2.128573 43 H 2.451378 6.819474 11.090359 6.078992 6.631211 44 H 7.964976 5.998668 6.591558 4.682996 3.127547 45 H 4.424012 8.706436 12.639578 6.988046 8.073776 46 H 4.904937 7.434803 10.098797 3.924153 6.122228 47 H 6.774502 10.870079 14.500124 8.468461 9.802298 48 H 7.116494 9.901253 12.364629 6.202829 8.290212 6 7 8 9 10 6 N 0.000000 7 N 5.225633 0.000000 8 N 7.050574 2.253753 0.000000 9 N 7.614917 10.961689 13.053430 0.000000 10 C 3.213021 2.969890 4.411979 10.375399 0.000000 11 C 2.488334 4.469043 5.834453 10.047119 1.555562 12 C 3.591872 2.427778 3.601611 10.461429 1.547727 13 C 4.647756 3.294028 4.151074 11.798185 1.531823 14 C 2.992560 5.403212 6.895972 10.063228 2.546839 15 C 1.296372 4.946059 6.476781 8.869482 2.534488 16 C 5.514892 4.082823 4.243683 12.912066 2.561590 17 C 5.450029 3.618737 4.525154 12.160166 2.551339 18 C 1.380664 6.099192 7.854033 6.862616 4.405226 19 C 6.840256 4.972895 4.702951 14.201799 3.854640 20 C 6.787293 4.587619 4.959588 13.510374 3.842477 21 C 6.102300 2.198889 1.322884 12.519959 3.526185 22 C 2.315815 6.493643 7.949219 7.761746 4.760264 23 C 7.360933 5.157854 5.022044 14.446033 4.320756 24 C 2.460670 6.876071 8.793011 5.387731 5.527267 25 C 6.533013 1.321992 1.355537 12.114326 4.072711 26 C 3.739889 8.073934 9.903729 4.831544 6.815691 27 C 2.842163 6.700596 8.798403 4.832249 5.589746 28 C 4.878116 8.966675 10.885116 3.509109 7.921712 29 C 4.226459 7.748185 9.886574 3.508771 6.890841 30 C 5.071104 8.820040 10.876354 2.595985 7.953032 31 C 6.475041 9.979737 12.061816 1.158054 9.283240 32 H 3.328725 4.933640 5.913543 10.941378 2.140798 33 H 3.036095 2.721162 4.204820 9.491024 2.159728 34 H 3.997860 3.302551 3.914442 11.069118 2.200615 35 H 2.752180 5.337383 7.093705 9.272756 2.809999 36 H 4.032608 5.492256 6.787100 11.025749 2.769231 37 H 3.215108 6.409207 7.848722 10.085229 3.494362 38 H 3.798612 2.054950 4.152477 9.742906 1.936758 39 H 5.212531 3.575638 4.906676 11.446098 2.725144 40 H 7.583321 5.776821 5.185212 15.052510 4.715148 41 H 7.523223 5.201952 5.603923 13.908986 4.717967 42 H 6.402020 3.226326 2.155210 13.075809 3.916645 43 H 3.358726 7.324266 8.676912 7.724882 5.770724 44 H 7.266058 2.101914 2.151016 12.363425 4.910842 45 H 4.092524 8.464592 10.136516 5.635981 7.100450 46 H 2.469929 5.935563 8.095228 5.651433 4.806794 47 H 5.842849 9.923476 11.779787 3.488965 8.902721 48 H 4.861743 7.896882 10.098127 3.487767 7.225424 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507547 2.889630 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840424 4.494163 17 C 3.548721 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425505 5.880543 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853831 5.829522 20 C 4.723229 4.816231 2.436807 4.643013 6.145021 21 C 4.797927 2.527923 3.431176 6.002909 5.394148 22 C 3.914102 4.506454 6.162372 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161704 6.512799 24 C 4.940130 5.573242 7.019835 5.312441 3.585361 25 C 5.598245 3.473894 4.010408 6.515989 6.180261 26 C 6.159326 6.718550 8.317243 6.569410 4.720262 27 C 5.225434 5.825511 7.025061 5.364871 4.127871 28 C 7.354486 7.858219 9.422653 7.643694 5.971465 29 C 6.588826 7.107277 8.299319 6.631928 5.513514 30 C 7.537652 8.026594 9.413858 7.669590 6.301485 31 C 8.921571 9.364595 10.722449 8.981600 7.721615 32 H 1.094993 2.806385 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189940 2.642583 34 H 2.721695 1.089874 2.897555 4.203640 3.033783 35 H 2.160619 4.172503 3.509745 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766535 3.750310 39 H 3.735349 3.917145 2.133605 3.577871 4.908518 40 H 5.159343 5.044444 3.426075 5.645398 6.479986 41 H 5.604232 5.735565 3.423561 5.339519 6.999165 42 H 4.942067 2.860788 3.752209 6.229835 5.529023 43 H 4.948849 5.364158 7.159071 5.825738 3.494277 44 H 6.457699 4.456991 4.797619 7.243173 7.037810 45 H 6.334161 6.888491 8.583720 6.863467 4.839120 46 H 4.581196 5.216599 6.173973 4.623351 3.728220 47 H 8.291627 8.766160 10.410433 8.612444 6.866411 48 H 7.060602 7.544498 8.550626 6.972555 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634551 6.767539 0.000000 19 C 1.383902 2.789585 7.991882 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402350 4.185102 6.870477 4.129384 4.804880 22 C 6.652448 7.247171 1.368380 8.008087 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911139 7.745839 1.475048 9.258363 9.116998 25 C 4.534505 4.153212 7.384879 5.130991 4.785573 26 C 9.126027 9.106636 2.508039 10.487487 10.473715 27 C 8.099629 7.516347 2.484433 9.395698 8.888628 28 C 10.322060 10.101080 3.778905 11.674916 11.479503 29 C 9.423142 8.687900 3.763852 10.700846 10.047465 30 C 10.454450 9.913559 4.266656 11.771165 11.286217 31 C 11.808454 11.139268 5.704570 13.109711 12.500540 32 H 2.766012 3.846962 4.314984 3.986056 4.811904 33 H 4.123140 4.470985 3.660373 5.449164 5.722577 34 H 2.941983 4.210031 4.681557 4.229803 5.209819 35 H 4.550996 3.774213 4.071747 5.567067 4.933128 36 H 3.380577 2.959062 5.335419 4.155637 3.803337 37 H 4.574046 4.589828 4.289925 5.531752 5.540669 38 H 3.962583 2.851110 4.918155 5.012434 4.165157 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335828 4.693593 7.095689 3.997774 5.204829 43 H 7.568035 8.282262 2.213721 8.915177 9.545096 44 H 5.408746 4.672485 8.125409 5.877654 5.188100 45 H 9.249415 9.498266 2.735433 10.614260 10.840252 46 H 7.331030 6.551324 2.673530 8.582154 7.912586 47 H 11.258038 11.134455 4.655150 12.619845 12.511575 48 H 9.762351 8.771806 4.633909 10.984352 10.096427 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756485 8.826324 0.000000 24 C 7.935195 2.536642 9.768461 0.000000 25 C 2.091578 7.702569 5.217709 8.163427 0.000000 26 C 9.018962 3.022462 11.072258 1.401382 9.328791 27 C 8.101154 3.766795 9.714268 1.400870 7.981340 28 C 10.095409 4.404269 12.175056 2.421977 10.203100 29 C 9.282047 4.948107 10.949104 2.422059 8.982891 30 C 10.213348 5.202952 12.118631 2.791746 10.045092 31 C 11.475753 6.616686 13.395646 4.229677 11.164128 32 H 4.769702 4.230427 4.838901 5.697232 5.924830 33 H 3.245652 3.817521 6.102002 4.693274 3.888715 34 H 2.642699 4.445468 5.187963 5.972852 4.134719 35 H 6.321394 4.870231 5.693602 4.863813 6.510946 36 H 5.984400 5.798426 4.302185 6.375506 6.461836 37 H 6.875090 4.677662 5.930525 5.330736 7.535811 38 H 3.770803 5.622408 5.056711 5.623465 3.250874 39 H 4.680245 7.217222 3.372224 7.354257 4.237609 40 H 4.581650 8.524827 2.163075 9.987069 5.829765 41 H 5.641572 9.388891 2.141564 9.781127 5.299659 42 H 1.081186 6.862541 4.882251 8.274470 3.152496 43 H 7.558059 1.079927 9.796979 2.941674 8.488652 44 H 3.135929 8.551839 5.751159 8.775399 1.080509 45 H 9.163381 2.726809 11.317341 2.162018 9.695108 46 H 7.455895 4.031228 8.803508 2.146726 7.219713 47 H 10.969781 5.068015 13.169675 3.406306 11.139792 48 H 9.611321 5.890364 11.100868 3.406729 9.087207 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805466 6.152683 8.075679 7.531705 8.391816 33 H 5.793277 4.972730 6.892854 6.217087 7.073959 34 H 7.003626 6.440630 8.236089 7.761938 8.569106 35 H 6.184230 4.662851 7.124715 5.846230 6.978723 36 H 7.651227 6.349726 8.708952 7.585311 8.679104 37 H 6.461396 5.534604 7.555049 6.775362 7.690683 38 H 6.962321 5.267856 7.825232 6.357883 7.561298 39 H 8.745055 6.945646 9.631570 8.025269 9.311007 40 H 11.157984 10.231110 12.393777 11.563094 12.578299 41 H 11.162392 9.422325 12.094466 10.502110 11.793585 42 H 9.288482 8.601754 10.444531 9.837325 10.692758 43 H 2.915978 4.304285 4.246653 5.302438 5.276821 44 H 9.947484 8.449323 10.720985 9.341937 10.443055 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399620 3.328940 0.000000 34 H 9.947817 2.561954 1.782522 0.000000 35 H 8.227303 3.061646 4.270110 4.699879 0.000000 36 H 9.963696 2.502274 4.748161 4.521656 1.777465 37 H 9.003282 2.488042 4.909278 4.831444 1.774747 38 H 8.741815 4.038729 2.568323 3.507204 3.450934 39 H 10.467999 4.301451 4.513823 4.670690 3.444670 40 H 13.943338 4.520776 6.127508 4.696193 6.453135 41 H 12.943783 5.786142 6.577152 6.217227 5.484371 42 H 12.001851 4.678403 3.636344 2.534594 6.707239 43 H 6.618870 5.166485 4.632382 5.207307 5.932831 44 H 11.473994 6.864977 4.778354 5.186518 7.124873 45 H 4.587330 6.825712 5.997502 7.007495 6.639649 46 H 4.600625 5.592877 4.469357 5.940861 3.822474 47 H 2.674412 8.950987 7.787423 9.076070 8.139434 48 H 2.673186 8.068168 6.702865 8.301870 6.074590 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964131 4.801385 0.000000 39 H 3.096287 4.633121 2.389498 0.000000 40 H 4.974705 6.200469 5.988232 4.955803 0.000000 41 H 4.460773 6.230383 4.724364 2.501723 4.297704 42 H 6.205027 6.991426 4.582134 5.346073 4.212817 43 H 6.842648 5.654769 6.600749 8.272180 9.365797 44 H 7.148667 8.296917 3.767893 4.598413 6.605091 45 H 7.950914 6.661140 7.482254 9.248847 11.196945 46 H 5.533730 4.945340 4.346717 5.923814 9.469189 47 H 9.689198 8.460559 8.859437 10.691151 13.301589 48 H 7.840844 7.199092 6.450499 8.003915 11.903145 41 42 43 44 45 41 H 0.000000 42 H 6.127691 0.000000 43 H 10.431288 7.513840 0.000000 44 H 5.502436 4.168940 9.341234 0.000000 45 H 11.600560 9.311164 2.266876 10.393107 0.000000 46 H 8.400479 8.023822 4.774196 7.656070 4.295454 47 H 13.147585 11.272117 4.702548 11.668182 2.461195 48 H 10.446477 10.257078 6.322324 9.331772 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301232692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2356 2249. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000706 -0.000002909 -0.000001947 2 9 0.000000532 -0.000002426 -0.000000112 3 9 -0.000000281 0.000001284 0.000000681 4 8 -0.000000303 0.000001408 0.000000699 5 7 0.000000125 -0.000001179 0.000003081 6 7 0.000000160 -0.000000025 -0.000001539 7 7 -0.000000407 0.000000153 0.000003838 8 7 -0.000000158 -0.000001357 0.000005199 9 7 -0.000000500 0.000002755 -0.000001155 10 6 0.000000000 0.000000032 0.000000264 11 6 0.000000219 -0.000000492 -0.000001560 12 6 0.000000191 -0.000001458 0.000001478 13 6 -0.000000064 0.000000376 0.000000384 14 6 -0.000000057 0.000001033 -0.000002764 15 6 0.000000322 -0.000001292 -0.000001657 16 6 0.000000108 -0.000000866 0.000000213 17 6 -0.000000475 0.000001922 0.000000638 18 6 0.000000323 -0.000001072 -0.000001753 19 6 0.000000114 -0.000000603 0.000000262 20 6 -0.000000538 0.000002252 0.000000818 21 6 0.000000162 -0.000001924 0.000004033 22 6 0.000000744 -0.000002928 -0.000001989 23 6 -0.000000237 0.000000985 0.000000520 24 6 0.000000170 -0.000000294 -0.000001597 25 6 -0.000000197 0.000000239 0.000005412 26 6 0.000000305 -0.000001135 -0.000002045 27 6 -0.000000210 0.000001301 -0.000001031 28 6 0.000000191 -0.000000369 -0.000001844 29 6 -0.000000428 0.000002120 -0.000000993 30 6 -0.000000201 0.000001277 -0.000001377 31 6 -0.000000315 0.000002102 -0.000001266 32 1 0.000000397 -0.000001430 -0.000001905 33 1 0.000000219 -0.000001430 0.000001586 34 1 0.000000478 -0.000002598 0.000001053 35 1 -0.000000269 0.000002004 -0.000002401 36 1 -0.000000139 0.000001474 -0.000002687 37 1 0.000000109 0.000000669 -0.000004016 38 1 -0.000000437 0.000001539 0.000001899 39 1 -0.000000658 0.000002895 0.000000843 40 1 0.000000324 -0.000001594 0.000000098 41 1 -0.000000781 0.000003478 0.000001030 42 1 0.000000448 -0.000003139 0.000003488 43 1 0.000000906 -0.000003761 -0.000002079 44 1 -0.000000604 0.000001021 0.000006228 45 1 0.000000656 -0.000002387 -0.000002467 46 1 -0.000000348 0.000001959 -0.000000769 47 1 0.000000357 -0.000000989 -0.000002233 48 1 -0.000000656 0.000003379 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000030 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= -5.78D-11 DEPred=-2.86D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00255 0.00345 0.00463 0.00552 Eigenvalues --- 0.00796 0.00927 0.01245 0.01446 0.01478 Eigenvalues --- 0.01551 0.01822 0.01938 0.02090 0.02102 Eigenvalues --- 0.02148 0.02153 0.02184 0.02189 0.02193 Eigenvalues --- 0.02199 0.02206 0.02215 0.02226 0.02236 Eigenvalues --- 0.02261 0.02272 0.02279 0.02290 0.02311 Eigenvalues --- 0.02472 0.02503 0.02623 0.02813 0.04050 Eigenvalues --- 0.04879 0.05125 0.05276 0.05638 0.05678 Eigenvalues --- 0.05718 0.05817 0.06714 0.06995 0.07051 Eigenvalues --- 0.07714 0.08457 0.08687 0.09224 0.12376 Eigenvalues --- 0.13933 0.14889 0.15839 0.15955 0.15979 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16033 0.16042 0.16084 0.16273 0.17199 Eigenvalues --- 0.17458 0.19217 0.20376 0.20684 0.22104 Eigenvalues --- 0.22466 0.22759 0.23259 0.23793 0.24043 Eigenvalues --- 0.24273 0.24340 0.24902 0.24968 0.25003 Eigenvalues --- 0.25381 0.25748 0.25975 0.26904 0.27791 Eigenvalues --- 0.28128 0.28892 0.29533 0.30912 0.31482 Eigenvalues --- 0.32661 0.33630 0.33998 0.34130 0.34557 Eigenvalues --- 0.34570 0.34647 0.34824 0.34929 0.35148 Eigenvalues --- 0.35477 0.35497 0.35544 0.35606 0.35646 Eigenvalues --- 0.35664 0.35732 0.35908 0.36132 0.36401 Eigenvalues --- 0.37023 0.39813 0.40650 0.41961 0.42347 Eigenvalues --- 0.42773 0.43330 0.44264 0.45881 0.46003 Eigenvalues --- 0.46687 0.46777 0.47269 0.47516 0.47666 Eigenvalues --- 0.48070 0.49146 0.49450 0.50231 0.52497 Eigenvalues --- 0.52914 0.53269 0.54924 0.56613 0.60333 Eigenvalues --- 0.64067 0.65740 1.29814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.40548872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32306639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 0.00000 0.00000 2.61520 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 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0.00000 1.25933 D48 -3.04281 0.00000 0.00000 0.00000 0.00000 -3.04281 D49 0.09997 0.00000 0.00000 0.00000 0.00000 0.09997 D50 1.18203 0.00000 0.00000 0.00000 0.00000 1.18203 D51 -1.95837 0.00000 0.00000 0.00000 0.00000 -1.95837 D52 -0.93679 0.00000 0.00000 0.00000 0.00000 -0.93679 D53 2.20599 0.00000 0.00000 0.00000 0.00000 2.20600 D54 1.10601 -0.00000 0.00000 -0.00000 -0.00000 1.10601 D55 -0.99515 -0.00000 0.00000 -0.00000 -0.00000 -0.99515 D56 -3.08743 -0.00000 0.00000 -0.00000 -0.00000 -3.08743 D57 -1.06322 0.00000 0.00000 0.00000 0.00000 -1.06322 D58 3.11880 0.00000 0.00000 0.00000 0.00000 3.11880 D59 1.02653 0.00000 0.00000 0.00000 0.00000 1.02653 D60 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D61 1.05303 -0.00000 0.00000 -0.00000 -0.00000 1.05303 D62 -1.03925 -0.00000 0.00000 -0.00000 -0.00000 -1.03925 D63 1.86190 -0.00000 0.00000 -0.00000 -0.00000 1.86190 D64 -1.28313 0.00000 0.00000 0.00000 0.00000 -1.28312 D65 -2.25655 -0.00000 0.00000 -0.00000 -0.00000 -2.25655 D66 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0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 0.00000 -0.00001 -0.00001 0.00515 D86 -3.12667 -0.00000 0.00000 0.00000 0.00000 -3.12667 D87 3.13891 -0.00000 0.00000 -0.00001 -0.00001 3.13891 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95728 0.00000 0.00000 0.00002 0.00002 -2.95726 D90 0.18437 0.00000 0.00000 0.00002 0.00002 0.18440 D91 0.19243 0.00000 0.00000 0.00002 0.00002 0.19246 D92 -2.94909 0.00000 0.00000 0.00003 0.00003 -2.94907 D93 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02103 0.00000 0.00000 0.00000 0.00000 0.02103 D103 0.00803 0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.888111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550209 2.613109 2 9 0 -3.555638 -0.925047 1.740163 3 9 0 -6.938570 -0.986904 -1.491863 4 8 0 -0.783427 0.307272 -1.221408 5 7 0 -2.204355 2.004700 0.784770 6 7 0 1.569343 -1.036721 0.238607 7 7 0 -1.995106 2.742733 -0.324958 8 7 0 -3.830417 3.466182 0.764838 9 7 0 8.697227 0.779571 -1.731498 10 6 0 -1.506737 -0.179294 -0.116406 11 6 0 -0.867493 -1.537582 0.291262 12 6 0 -1.388220 0.834173 1.047338 13 6 0 -2.976246 -0.397455 -0.489806 14 6 0 -0.783594 -2.491039 -0.903353 15 6 0 0.498882 -1.349171 0.899717 16 6 0 -3.934663 -0.764741 0.452952 17 6 0 -3.420156 -0.237146 -1.803063 18 6 0 2.669323 -0.932462 1.066502 19 6 0 -5.270034 -0.968938 0.152497 20 6 0 -4.751859 -0.433001 -2.158327 21 6 0 -3.307295 2.438478 1.413058 22 6 0 2.416519 -1.173438 2.389561 23 6 0 -5.651665 -0.795633 -1.169317 24 6 0 3.974132 -0.574149 0.479262 25 6 0 -2.994018 3.608053 -0.292418 26 6 0 5.158280 -0.666284 1.223019 27 6 0 4.034624 -0.132274 -0.848716 28 6 0 6.375590 -0.316968 0.660456 29 6 0 5.247473 0.218052 -1.422683 30 6 0 6.421308 0.127364 -0.666625 31 6 0 7.681998 0.488618 -1.256371 32 1 0 -1.519272 -1.969133 1.058046 33 1 0 -0.343971 1.144545 1.132533 34 1 0 -1.719492 0.407371 1.993871 35 1 0 -0.125532 -2.073279 -1.665980 36 1 0 -1.773745 -2.651116 -1.336013 37 1 0 -0.383473 -3.455180 -0.582678 38 1 0 -1.026873 1.242013 -1.341415 39 1 0 -2.694951 0.040085 -2.559033 40 1 0 -5.980307 -1.249785 0.919854 41 1 0 -5.093318 -0.309572 -3.178867 42 1 0 -3.675421 1.985382 2.323086 43 1 0 3.095856 -1.143134 3.228503 44 1 0 -3.115511 4.364836 -1.054008 45 1 0 5.135495 -1.024555 2.246376 46 1 0 3.117834 -0.065111 -1.422334 47 1 0 7.289733 -0.391471 1.238433 48 1 0 5.291179 0.562180 -2.449893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445413 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531031 4.239654 6.295540 0.000000 5 N 4.975609 3.364842 6.045291 2.987482 0.000000 6 N 2.561240 5.341589 8.682257 3.077903 4.877431 7 N 5.885750 4.489164 6.301563 2.864133 1.349064 8 N 7.045233 4.506623 5.880755 4.817472 2.186414 9 N 9.345176 12.848768 15.737090 9.506106 11.255089 10 C 3.802553 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387200 3.818182 12 C 3.569854 2.876206 6.369478 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826785 14 C 3.953185 4.138204 6.363371 2.816328 5.007993 15 C 1.744521 4.162374 7.820906 2.981156 4.309195 16 C 5.225496 1.351396 3.585403 3.725988 3.282358 17 C 6.219728 3.611927 3.610847 2.754461 3.633309 18 C 2.534987 6.261310 9.942826 4.323535 5.697283 19 C 6.536940 2.337041 2.342702 4.862712 4.317486 20 C 7.373943 4.107466 2.352166 4.144186 4.592819 21 C 5.820451 3.388505 5.775635 4.225205 1.341412 22 C 1.715252 6.012492 10.130050 5.046905 5.833386 23 C 7.480773 3.588196 1.340426 4.991880 4.852244 24 C 3.981016 7.642672 11.096971 5.128698 6.702052 25 C 7.009178 4.999579 6.173474 4.079814 2.086778 26 C 4.698378 8.733084 12.401901 6.498224 7.844400 27 C 4.972927 8.058713 11.025199 4.852393 6.794100 28 C 6.073655 10.008237 13.503634 7.428499 8.889378 29 C 6.290335 9.423641 12.245666 6.034917 7.974628 30 C 6.755899 10.316959 13.431639 7.228302 8.946116 31 C 8.189582 11.715892 14.696721 8.467439 10.208072 32 H 2.789338 2.387925 6.069234 3.304451 4.041703 33 H 3.266266 3.868750 7.410754 2.536767 2.078903 34 H 3.217813 2.282791 6.429083 3.350262 2.061184 35 H 4.400582 4.968488 6.901305 2.509481 5.192071 36 H 4.818516 3.951874 5.428563 3.121846 5.134177 37 H 3.891696 4.675446 7.063165 3.837185 5.915727 38 H 5.159564 4.537282 6.319721 0.973349 2.547316 39 H 6.419039 4.489471 4.494647 2.348310 3.909146 40 H 6.954443 2.580191 2.608400 5.832409 4.986757 41 H 8.326220 5.190388 2.590311 4.773606 5.423319 42 H 5.678128 2.970647 5.834077 4.872691 2.128573 43 H 2.451378 6.819464 11.090354 6.078998 6.631209 44 H 7.964975 5.998663 6.591556 4.682997 3.127547 45 H 4.424013 8.706431 12.639576 6.988056 8.073790 46 H 4.904935 7.434790 10.098801 3.924140 6.122183 47 H 6.774503 10.870074 14.500126 8.468469 9.802303 48 H 7.116492 9.901241 12.364636 6.202820 8.290171 6 7 8 9 10 6 N 0.000000 7 N 5.225627 0.000000 8 N 7.050565 2.253753 0.000000 9 N 7.614917 10.961676 13.053407 0.000000 10 C 3.213018 2.969889 4.411981 10.375395 0.000000 11 C 2.488334 4.469042 5.834454 10.047120 1.555562 12 C 3.591861 2.427778 3.601612 10.461412 1.547727 13 C 4.647755 3.294024 4.151076 11.798185 1.531823 14 C 2.992562 5.403209 6.895975 10.063234 2.546838 15 C 1.296372 4.946058 6.476778 8.869482 2.534487 16 C 5.514889 4.082817 4.243683 12.912063 2.561590 17 C 5.450031 3.618735 4.525160 12.160173 2.551340 18 C 1.380664 6.099189 7.854024 6.862615 4.405225 19 C 6.840255 4.972888 4.702951 14.201799 3.854640 20 C 6.787295 4.587615 4.959594 13.510382 3.842477 21 C 6.102290 2.198889 1.322884 12.519935 3.526187 22 C 2.315815 6.493646 7.949214 7.761744 4.760265 23 C 7.360933 5.157849 5.022048 14.446038 4.320756 24 C 2.460670 6.876065 8.792998 5.387731 5.527264 25 C 6.533007 1.321992 1.355537 12.114308 4.072711 26 C 3.739888 8.073943 9.903731 4.831544 6.815693 27 C 2.842166 6.700569 8.798370 4.832249 5.589738 28 C 4.878115 8.966680 10.885113 3.509109 7.921713 29 C 4.226461 7.748158 9.886540 3.508771 6.890833 30 C 5.071104 8.820029 10.876335 2.595985 7.953029 31 C 6.475042 9.979724 12.061794 1.158054 9.283236 32 H 3.328725 4.933639 5.913545 10.941379 2.140798 33 H 3.036082 2.721164 4.204820 9.491003 2.159728 34 H 3.997848 3.302552 3.914442 11.069098 2.200615 35 H 2.752183 5.337380 7.093708 9.272762 2.809998 36 H 4.032610 5.492252 6.787106 11.025755 2.769231 37 H 3.215113 6.409205 7.848725 10.085238 3.494362 38 H 3.798610 2.054950 4.152480 9.742902 1.936758 39 H 5.212534 3.575638 4.906684 11.446108 2.725144 40 H 7.583318 5.776815 5.185210 15.052507 4.715148 41 H 7.523227 5.201950 5.603931 13.908999 4.717967 42 H 6.402008 3.226326 2.155210 13.075781 3.916648 43 H 3.358726 7.324271 8.676907 7.724879 5.770725 44 H 7.266054 2.101914 2.151016 12.363410 4.910842 45 H 4.092520 8.464614 10.136531 5.635981 7.100454 46 H 2.469934 5.935518 8.095181 5.651433 4.806781 47 H 5.842847 9.923490 11.779793 3.488965 8.902724 48 H 4.861746 7.896841 10.098081 3.487767 7.225413 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507546 2.889626 3.861742 2.489914 0.000000 16 C 3.167169 3.064995 1.393648 3.840430 4.494161 17 C 3.548721 3.660775 1.395492 3.583429 4.888811 18 C 3.670999 4.425496 5.880542 4.269910 2.216366 19 C 4.441281 4.372691 2.449614 4.853838 5.829520 20 C 4.723228 4.816231 2.436807 4.643017 6.145021 21 C 4.797928 2.527923 3.431181 6.002912 5.394144 22 C 3.914102 4.506451 6.162371 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161710 6.512798 24 C 4.940130 5.573230 7.019834 5.312443 3.585360 25 C 5.598245 3.473894 4.010408 6.515990 6.180259 26 C 6.159324 6.718549 8.317244 6.569404 4.720260 27 C 5.225437 5.825485 7.025058 5.364885 4.127873 28 C 7.354485 7.858215 9.422654 7.643690 5.971464 29 C 6.588828 7.107251 8.299317 6.631941 5.513515 30 C 7.537653 8.026579 9.413858 7.669595 6.301485 31 C 8.921572 9.364579 10.722449 8.981605 7.721616 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721695 1.089874 2.897555 4.203640 3.033775 35 H 2.160619 4.172500 3.509750 1.090490 2.738070 36 H 2.170086 4.239838 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766532 3.750312 39 H 3.735347 3.917146 2.133605 3.577869 4.908519 40 H 5.159343 5.044443 3.426075 5.645407 6.479982 41 H 5.604231 5.735566 3.423561 5.339521 6.999166 42 H 4.942069 2.860788 3.752216 6.229841 5.529017 43 H 4.948849 5.364155 7.159070 5.825738 3.494277 44 H 6.457699 4.456991 4.797618 7.243173 7.037809 45 H 6.334156 6.888499 8.583723 6.863453 4.839117 46 H 4.581202 5.216561 6.173967 4.623376 3.728223 47 H 8.291625 8.766161 10.410436 8.612436 6.866410 48 H 7.060606 7.544466 8.550623 6.972574 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767542 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402352 4.185109 6.870466 4.129387 4.804887 22 C 6.652443 7.247172 1.368380 8.008081 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911135 7.745842 1.475048 9.258360 9.117002 25 C 4.534502 4.153215 7.384874 5.130989 4.785576 26 C 9.126024 9.106640 2.508038 10.487485 10.473719 27 C 8.099623 7.516350 2.484433 9.395695 8.888634 28 C 10.322058 10.101085 3.778904 11.674914 11.479508 29 C 9.423137 8.687904 3.763851 10.700845 10.047471 30 C 10.454446 9.913565 4.266655 11.771164 11.286224 31 C 11.808451 11.139274 5.704570 13.109710 12.500548 32 H 2.766011 3.846957 4.314984 3.986053 4.811899 33 H 4.123139 4.470986 3.660363 5.449163 5.722578 34 H 2.941982 4.210032 4.681544 4.229803 5.209820 35 H 4.551003 3.774218 4.071749 5.567075 4.933135 36 H 3.380588 2.959063 5.335420 4.155648 3.803340 37 H 4.574051 4.589828 4.289927 5.531759 5.540671 38 H 3.962583 2.851111 4.918157 5.012434 4.165158 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656691 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335833 4.693602 7.095674 3.997782 5.204840 43 H 7.568029 8.282263 2.213721 8.915171 9.545096 44 H 5.408742 4.672487 8.125407 5.877650 5.188101 45 H 9.249414 9.498270 2.735432 10.614257 10.840254 46 H 7.331023 6.551325 2.673530 8.582151 7.912591 47 H 11.258036 11.134462 4.655150 12.619844 12.511580 48 H 9.762345 8.771810 4.633909 10.984351 10.096435 21 22 23 24 25 21 C 0.000000 22 C 6.838241 0.000000 23 C 4.756491 8.826321 0.000000 24 C 7.935180 2.536642 9.768462 0.000000 25 C 2.091578 7.702569 5.217709 8.163419 0.000000 26 C 9.018959 3.022463 11.072259 1.401382 9.328798 27 C 8.101121 3.766792 9.714270 1.400870 7.981311 28 C 10.095402 4.404269 12.175058 2.421977 10.203102 29 C 9.282013 4.948105 10.949108 2.422059 8.982860 30 C 10.213327 5.202950 12.118635 2.791746 10.045078 31 C 11.475730 6.616685 13.395651 4.229676 11.164112 32 H 4.769705 4.230426 4.838897 5.697232 5.924831 33 H 3.245651 3.817521 6.102002 4.693259 3.888715 34 H 2.642699 4.445459 5.187963 5.972836 4.134719 35 H 6.321396 4.870231 5.693611 4.863815 6.510946 36 H 5.984407 5.798426 4.302193 6.375509 6.461837 37 H 6.875093 4.677660 5.930530 5.330740 7.535812 38 H 3.770806 5.622413 5.056711 5.623465 3.250876 39 H 4.680253 7.217226 3.372224 7.354264 4.237615 40 H 4.581651 8.524819 2.163075 9.987065 5.829761 41 H 5.641581 9.388893 2.141564 9.781133 5.299663 42 H 1.081186 6.862528 4.882260 8.274452 3.152496 43 H 7.558051 1.079927 9.796975 2.941673 8.488653 44 H 3.135929 8.551842 5.751157 8.775393 1.080509 45 H 9.163391 2.726812 11.317341 2.162018 9.695129 46 H 7.455849 4.031225 8.803510 2.146726 7.219666 47 H 10.969782 5.068016 13.169677 3.406306 11.139804 48 H 9.611276 5.890361 11.100872 3.406729 9.087162 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805463 6.152686 8.075677 7.531708 8.391817 33 H 5.793276 4.972696 6.892849 6.217054 7.073940 34 H 7.003620 6.440603 8.236079 7.761911 8.569087 35 H 6.184224 4.662866 7.124711 5.846244 6.978728 36 H 7.651221 6.349739 8.708949 7.585324 8.679109 37 H 6.461387 5.534625 7.555044 6.775382 7.690690 38 H 6.962330 5.267843 7.825238 6.357870 7.561295 39 H 8.745063 6.945652 9.631579 8.025277 9.311016 40 H 11.157980 10.231105 12.393773 11.563090 12.578295 41 H 11.162398 9.422334 12.094474 10.502120 11.793596 42 H 9.288474 8.601720 10.444518 9.837290 10.692733 43 H 2.915980 4.304281 4.246653 5.302434 5.276818 44 H 9.947494 8.449295 10.720992 9.341908 10.443044 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399600 3.328944 0.000000 34 H 9.947798 2.561957 1.782522 0.000000 35 H 8.227309 3.061646 4.270104 4.699877 0.000000 36 H 9.963702 2.502274 4.748159 4.521660 1.777465 37 H 9.003290 2.488042 4.909276 4.831444 1.774747 38 H 8.741811 4.038729 2.568322 3.507204 3.450931 39 H 10.468008 4.301446 4.513824 4.670691 3.444672 40 H 13.943335 4.520774 6.127507 4.696193 6.453145 41 H 12.943794 5.786137 6.577153 6.217228 5.484377 42 H 12.001824 4.678407 3.636342 2.534593 6.707242 43 H 6.618867 5.166485 4.632383 5.207299 5.932830 44 H 11.473980 6.864977 4.778355 5.186518 7.124873 45 H 4.587331 6.825707 5.997515 7.007497 6.639635 46 H 4.600625 5.592882 4.469307 5.940826 3.822502 47 H 2.674411 8.950984 7.787425 9.076065 8.139426 48 H 2.673186 8.068173 6.702823 8.301837 6.074612 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801383 0.000000 39 H 3.096281 4.633119 2.389501 0.000000 40 H 4.974718 6.200477 5.988231 4.955803 0.000000 41 H 4.460774 6.230384 4.724365 2.501723 4.297704 42 H 6.205037 6.991431 4.582136 5.346082 4.212822 43 H 6.842648 5.654767 6.600755 8.272184 9.365787 44 H 7.148667 8.296917 3.767895 4.598418 6.605086 45 H 7.950900 6.661118 7.482270 9.248855 11.196939 46 H 5.533753 4.945376 4.346690 5.923818 9.469185 47 H 9.689190 8.460547 8.859448 10.691161 13.301585 48 H 7.840864 7.199121 6.450478 8.003922 11.903142 41 42 43 44 45 41 H 0.000000 42 H 6.127702 0.000000 43 H 10.431289 7.513827 0.000000 44 H 5.502439 4.168940 9.341238 0.000000 45 H 11.600564 9.311168 2.266884 10.393132 0.000000 46 H 8.400488 8.023778 4.774191 7.656023 4.295453 47 H 13.147594 11.272112 4.702550 11.668198 2.461196 48 H 10.446489 10.257034 6.322319 9.331727 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306055943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3382 455. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000929 -0.000003590 -0.000002113 2 9 0.000000485 -0.000002419 -0.000000156 3 9 -0.000000350 0.000001271 0.000000648 4 8 -0.000000345 0.000001456 0.000000665 5 7 -0.000000056 -0.000001124 0.000003226 6 7 0.000000096 -0.000000426 -0.000001648 7 7 -0.000000001 0.000000347 0.000004219 8 7 0.000000096 -0.000001107 0.000005492 9 7 -0.000000514 0.000002730 -0.000001164 10 6 -0.000000130 -0.000000014 0.000000295 11 6 0.000000160 -0.000000400 -0.000001546 12 6 0.000000159 -0.000001299 0.000001479 13 6 -0.000000173 0.000000319 0.000000246 14 6 -0.000000020 0.000000998 -0.000002733 15 6 0.000000343 -0.000000741 -0.000001562 16 6 0.000000197 -0.000000874 0.000000091 17 6 -0.000000308 0.000001922 0.000000865 18 6 0.000000196 -0.000001294 -0.000001732 19 6 0.000000228 -0.000000614 0.000000370 20 6 -0.000000541 0.000002263 0.000000741 21 6 0.000000185 -0.000002182 0.000003734 22 6 0.000000622 -0.000002445 -0.000001737 23 6 -0.000000261 0.000000975 0.000000565 24 6 0.000000190 -0.000000320 -0.000001615 25 6 -0.000000700 -0.000000052 0.000005050 26 6 0.000000591 -0.000001063 -0.000001935 27 6 -0.000000188 0.000001344 -0.000001296 28 6 0.000000167 -0.000000253 -0.000002059 29 6 -0.000000157 0.000002055 -0.000000856 30 6 -0.000000133 0.000001291 -0.000001433 31 6 -0.000000580 0.000002036 -0.000001128 32 1 0.000000454 -0.000001427 -0.000001923 33 1 0.000000189 -0.000001452 0.000001590 34 1 0.000000498 -0.000002549 0.000001005 35 1 -0.000000276 0.000002001 -0.000002377 36 1 -0.000000140 0.000001495 -0.000002677 37 1 0.000000097 0.000000652 -0.000004023 38 1 -0.000000446 0.000001532 0.000001862 39 1 -0.000000661 0.000002931 0.000000846 40 1 0.000000307 -0.000001610 0.000000091 41 1 -0.000000805 0.000003490 0.000000994 42 1 0.000000437 -0.000003117 0.000003423 43 1 0.000000900 -0.000003702 -0.000002078 44 1 -0.000000574 0.000001056 0.000006235 45 1 0.000000619 -0.000002337 -0.000002413 46 1 -0.000000382 0.000001894 -0.000000775 47 1 0.000000293 -0.000000948 -0.000002209 48 1 -0.000000695 0.000003303 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000092 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 40 DE= 1.77D-11 DEPred=-5.89D-12 R=-3.01D+00 Trust test=-3.01D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00261 0.00296 0.00473 0.00605 Eigenvalues --- 0.00856 0.00940 0.01315 0.01452 0.01494 Eigenvalues --- 0.01563 0.01825 0.01935 0.02089 0.02102 Eigenvalues --- 0.02148 0.02153 0.02185 0.02190 0.02194 Eigenvalues --- 0.02200 0.02207 0.02215 0.02226 0.02239 Eigenvalues --- 0.02267 0.02273 0.02282 0.02307 0.02476 Eigenvalues --- 0.02502 0.02536 0.02675 0.02811 0.04049 Eigenvalues --- 0.04882 0.05155 0.05272 0.05639 0.05689 Eigenvalues --- 0.05719 0.05830 0.06756 0.07166 0.07250 Eigenvalues --- 0.07786 0.08484 0.08769 0.09252 0.12472 Eigenvalues --- 0.14552 0.15113 0.15843 0.15960 0.15977 Eigenvalues --- 0.15998 0.16000 0.16004 0.16008 0.16011 Eigenvalues --- 0.16031 0.16055 0.16092 0.16284 0.17208 Eigenvalues --- 0.17541 0.19721 0.20489 0.21208 0.22112 Eigenvalues --- 0.22519 0.22755 0.23276 0.23804 0.24125 Eigenvalues --- 0.24281 0.24316 0.24895 0.24930 0.25002 Eigenvalues --- 0.25362 0.25819 0.25979 0.26887 0.27796 Eigenvalues --- 0.28382 0.28921 0.29579 0.30830 0.31621 Eigenvalues --- 0.32719 0.33718 0.34056 0.34130 0.34570 Eigenvalues --- 0.34573 0.34645 0.34860 0.34938 0.35183 Eigenvalues --- 0.35477 0.35498 0.35562 0.35623 0.35650 Eigenvalues --- 0.35680 0.35755 0.35911 0.36138 0.36417 Eigenvalues --- 0.37117 0.39936 0.40913 0.42008 0.42596 Eigenvalues --- 0.43007 0.43482 0.44315 0.46017 0.46204 Eigenvalues --- 0.46701 0.46905 0.47317 0.47515 0.47702 Eigenvalues --- 0.48094 0.49381 0.49483 0.50564 0.52494 Eigenvalues --- 0.52910 0.53384 0.54954 0.56631 0.60527 Eigenvalues --- 0.64199 0.65828 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.34784254D-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= 1.35066141D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29666 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61520 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11463 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 -0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 -0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 0.00000 0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 -0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 0.00000 0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00001 0.00001 0.00622 D2 -3.13846 0.00000 0.00000 0.00001 0.00001 -3.13846 D3 -0.00611 -0.00000 0.00000 -0.00001 -0.00001 -0.00612 D4 3.12663 -0.00000 0.00000 0.00001 0.00001 3.12664 D5 -2.90048 0.00000 0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 -0.00000 -0.00000 -0.82161 D7 1.30043 -0.00000 0.00000 -0.00000 -0.00000 1.30042 D8 3.02897 -0.00000 0.00000 -0.00001 -0.00001 3.02896 D9 0.01399 -0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01983 -0.00000 0.00000 -0.00000 -0.00000 -1.01983 D11 1.05757 -0.00000 0.00000 -0.00000 -0.00000 1.05757 D12 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12688 D13 1.96657 -0.00000 0.00000 -0.00001 -0.00001 1.96657 D14 -2.23921 -0.00000 0.00000 -0.00001 -0.00001 -2.23922 D15 -0.16990 -0.00000 0.00000 -0.00001 -0.00001 -0.16991 D16 -0.01980 -0.00000 0.00000 -0.00000 -0.00000 -0.01981 D17 3.12901 0.00000 0.00000 0.00000 0.00000 3.12901 D18 -3.01908 -0.00000 0.00000 0.00000 0.00000 -3.01908 D19 0.12973 0.00000 0.00000 0.00001 0.00001 0.12974 D20 -0.00440 -0.00000 0.00000 -0.00001 -0.00001 -0.00440 D21 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D22 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D23 -3.13490 0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D25 3.13233 -0.00000 0.00000 -0.00000 -0.00000 3.13233 D26 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D27 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92924 -0.00000 0.00000 -0.00000 -0.00000 -0.92925 D31 1.22419 -0.00000 0.00000 -0.00000 -0.00000 1.22418 D32 -3.00950 -0.00000 0.00000 -0.00000 -0.00000 -3.00951 D33 -2.99533 -0.00000 0.00000 -0.00000 -0.00000 -2.99533 D34 -0.84190 -0.00000 0.00000 -0.00000 -0.00000 -0.84190 D35 1.20760 -0.00000 0.00000 -0.00000 -0.00000 1.20759 D36 1.16470 -0.00000 0.00000 -0.00000 -0.00000 1.16470 D37 -2.96505 -0.00000 0.00000 -0.00000 -0.00000 -2.96506 D38 -0.91556 -0.00000 0.00000 -0.00001 -0.00001 -0.91556 D39 1.29046 0.00000 0.00000 0.00000 0.00000 1.29046 D40 -0.78996 -0.00000 0.00000 0.00000 0.00000 -0.78996 D41 -2.90126 -0.00000 0.00000 0.00000 0.00000 -2.90126 D42 -2.94496 0.00000 0.00000 0.00000 0.00000 -2.94496 D43 1.25780 -0.00000 0.00000 0.00000 0.00000 1.25780 D44 -0.85350 0.00000 0.00000 0.00000 0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 0.00000 0.00000 -0.83213 D46 -2.91256 -0.00000 0.00000 0.00000 0.00000 -2.91255 D47 1.25933 0.00000 0.00000 0.00000 0.00000 1.25933 D48 -3.04281 -0.00000 0.00000 -0.00000 -0.00000 -3.04281 D49 0.09997 -0.00000 0.00000 -0.00000 -0.00000 0.09997 D50 1.18203 -0.00000 0.00000 -0.00000 -0.00000 1.18203 D51 -1.95837 -0.00000 0.00000 -0.00000 -0.00000 -1.95837 D52 -0.93679 0.00000 0.00000 -0.00000 -0.00000 -0.93679 D53 2.20600 0.00000 0.00000 -0.00000 -0.00000 2.20599 D54 1.10601 -0.00000 0.00000 0.00000 0.00000 1.10601 D55 -0.99515 0.00000 0.00000 0.00000 0.00000 -0.99515 D56 -3.08743 0.00000 0.00000 0.00000 0.00000 -3.08742 D57 -1.06322 0.00000 0.00000 0.00000 0.00000 -1.06321 D58 3.11880 0.00000 0.00000 0.00000 0.00000 3.11881 D59 1.02653 0.00000 0.00000 0.00000 0.00000 1.02653 D60 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D61 1.05303 -0.00000 0.00000 0.00000 0.00000 1.05303 D62 -1.03925 -0.00000 0.00000 0.00000 0.00000 -1.03924 D63 1.86190 -0.00000 0.00000 -0.00001 -0.00001 1.86190 D64 -1.28312 -0.00000 0.00000 -0.00001 -0.00001 -1.28313 D65 -2.25655 -0.00000 0.00000 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3.13407 D84 -0.00699 0.00000 0.00000 0.00000 0.00000 -0.00699 D85 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12667 0.00000 0.00000 -0.00001 -0.00001 -3.12667 D87 3.13891 0.00000 0.00000 0.00001 0.00001 3.13892 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95726 -0.00000 0.00000 -0.00010 -0.00010 -2.95735 D90 0.18440 -0.00000 0.00000 -0.00010 -0.00010 0.18430 D91 0.19246 -0.00000 0.00000 -0.00010 -0.00010 0.19236 D92 -2.94907 -0.00000 0.00000 -0.00010 -0.00010 -2.94917 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 0.00000 -0.00001 -0.00001 0.02102 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 -0.00001 -0.00001 -3.12064 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00349 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 -0.00000 0.00000 0.00001 0.00001 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01064 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13413 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-7.649354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550221 2.613101 2 9 0 -3.555643 -0.925069 1.740151 3 9 0 -6.938563 -0.986890 -1.491888 4 8 0 -0.783423 0.307294 -1.221393 5 7 0 -2.204362 2.004695 0.784802 6 7 0 1.569345 -1.036722 0.238602 7 7 0 -1.995109 2.742744 -0.324915 8 7 0 -3.830433 3.466167 0.764876 9 7 0 8.697231 0.779546 -1.731515 10 6 0 -1.506737 -0.179287 -0.116399 11 6 0 -0.867492 -1.537579 0.291254 12 6 0 -1.388225 0.834166 1.047357 13 6 0 -2.976244 -0.397447 -0.489809 14 6 0 -0.783592 -2.491023 -0.903371 15 6 0 0.498883 -1.349174 0.899711 16 6 0 -3.934664 -0.764747 0.452941 17 6 0 -3.420149 -0.237120 -1.803065 18 6 0 2.669324 -0.932463 1.066497 19 6 0 -5.270033 -0.968943 0.152478 20 6 0 -4.751851 -0.432973 -2.158336 21 6 0 -3.307311 2.438456 1.413086 22 6 0 2.416518 -1.173442 2.389556 23 6 0 -5.651660 -0.795620 -1.169335 24 6 0 3.974134 -0.574152 0.479257 25 6 0 -2.994028 3.608056 -0.292373 26 6 0 5.158269 -0.666178 1.223049 27 6 0 4.034641 -0.132389 -0.848758 28 6 0 6.375579 -0.316869 0.660482 29 6 0 5.247490 0.217929 -1.422728 30 6 0 6.421311 0.127348 -0.666637 31 6 0 7.682002 0.488597 -1.256385 32 1 0 -1.519270 -1.969138 1.058034 33 1 0 -0.343977 1.144539 1.132558 34 1 0 -1.719498 0.407352 1.993884 35 1 0 -0.125527 -2.073258 -1.665992 36 1 0 -1.773743 -2.651093 -1.336035 37 1 0 -0.383474 -3.455169 -0.582705 38 1 0 -1.026872 1.242036 -1.341390 39 1 0 -2.694943 0.040123 -2.559029 40 1 0 -5.980309 -1.249802 0.919828 41 1 0 -5.093307 -0.309530 -3.178876 42 1 0 -3.675440 1.985347 2.323106 43 1 0 3.095855 -1.143146 3.228499 44 1 0 -3.115520 4.364849 -1.053953 45 1 0 5.135475 -1.024355 2.246438 46 1 0 3.117861 -0.065308 -1.422402 47 1 0 7.289712 -0.391287 1.238487 48 1 0 5.291206 0.561969 -2.449968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531025 4.239653 6.295540 0.000000 5 N 4.975604 3.364843 6.045291 2.987483 0.000000 6 N 2.561240 5.341593 8.682256 3.077903 4.877440 7 N 5.885743 4.489166 6.301565 2.864135 1.349064 8 N 7.045230 4.506620 5.880745 4.817469 2.186414 9 N 9.345178 12.848778 15.737082 9.506106 11.255113 10 C 3.802550 2.863736 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351437 2.387200 3.818183 12 C 3.569849 2.876207 6.369478 2.406367 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826786 14 C 3.953187 4.138198 6.363366 2.816331 5.007993 15 C 1.744520 4.162377 7.820907 2.981154 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282360 17 C 6.219728 3.611926 3.610848 2.754460 3.633308 18 C 2.534987 6.261316 9.942826 4.323529 5.697286 19 C 6.536945 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144186 4.592819 21 C 5.820449 3.388501 5.775626 4.225203 1.341412 22 C 1.715252 6.012497 10.130052 5.046896 5.833380 23 C 7.480777 3.588197 1.340426 4.991879 4.852244 24 C 3.981017 7.642679 11.096969 5.128695 6.702061 25 C 7.009173 4.999578 6.173469 4.079813 2.086778 26 C 4.698377 8.733080 12.401898 6.498204 7.844359 27 C 4.972931 8.058734 11.025198 4.852414 6.794174 28 C 6.073655 10.008234 13.503629 7.428482 8.889348 29 C 6.290339 9.423661 12.245663 6.034935 7.974699 30 C 6.755902 10.316967 13.431634 7.228301 8.946136 31 C 8.189585 11.715901 14.696715 8.467439 10.208094 32 H 2.789339 2.387923 6.069237 3.304451 4.041702 33 H 3.266259 3.868752 7.410753 2.536765 2.078902 34 H 3.217811 2.282795 6.429086 3.350262 2.061184 35 H 4.400581 4.968485 6.901302 2.509486 5.192075 36 H 4.818519 3.951866 5.428557 3.121847 5.134174 37 H 3.891701 4.675438 7.063158 3.837188 5.915727 38 H 5.159558 4.537281 6.319719 0.973349 2.547317 39 H 6.419037 4.489471 4.494647 2.348310 3.909145 40 H 6.954451 2.580192 2.608399 5.832409 4.986758 41 H 8.326222 5.190388 2.590312 4.773605 5.423318 42 H 5.678129 2.970642 5.834067 4.872688 2.128573 43 H 2.451376 6.819469 11.090356 6.078990 6.631204 44 H 7.964968 5.998663 6.591551 4.682997 3.127547 45 H 4.424011 8.706418 12.639576 6.988026 8.073707 46 H 4.904941 7.434822 10.098802 3.924189 6.122314 47 H 6.774501 10.870064 14.500120 8.468443 9.802245 48 H 7.116497 9.901268 12.364632 6.202853 8.290280 6 7 8 9 10 6 N 0.000000 7 N 5.225634 0.000000 8 N 7.050573 2.253753 0.000000 9 N 7.614916 10.961697 13.053439 0.000000 10 C 3.213021 2.969890 4.411978 10.375400 0.000000 11 C 2.488333 4.469043 5.834451 10.047118 1.555562 12 C 3.591870 2.427778 3.601611 10.461431 1.547728 13 C 4.647756 3.294027 4.151070 11.798185 1.531822 14 C 2.992559 5.403212 6.895970 10.063223 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514892 4.082821 4.243678 12.912067 2.561590 17 C 5.450030 3.618737 4.525151 12.160166 2.551339 18 C 1.380664 6.099189 7.854029 6.862616 4.405225 19 C 6.840256 4.972891 4.702944 14.201799 3.854640 20 C 6.787293 4.587617 4.959584 13.510373 3.842477 21 C 6.102299 2.198889 1.322884 12.519965 3.526184 22 C 2.315814 6.493637 7.949211 7.761748 4.760261 23 C 7.360933 5.157851 5.022038 14.446033 4.320756 24 C 2.460670 6.876071 8.793010 5.387731 5.527266 25 C 6.533014 1.321992 1.355537 12.114336 4.072710 26 C 3.739895 8.073894 9.903685 4.831543 6.815680 27 C 2.842157 6.700648 8.798455 4.832249 5.589760 28 C 4.878120 8.966641 10.885079 3.509108 7.921703 29 C 4.226455 7.748233 9.886625 3.508771 6.890853 30 C 5.071104 8.820045 10.876360 2.595985 7.953033 31 C 6.475041 9.979744 12.061823 1.158054 9.283240 32 H 3.328725 4.933639 5.913540 10.941377 2.140798 33 H 3.036093 2.721162 4.204821 9.491026 2.159727 34 H 3.997856 3.302551 3.914442 11.069118 2.200616 35 H 2.752177 5.337386 7.093707 9.272747 2.810000 36 H 4.032606 5.492253 6.787096 11.025742 2.769229 37 H 3.215111 6.409208 7.848720 10.085226 3.494362 38 H 3.798613 2.054952 4.152478 9.742909 1.936758 39 H 5.212532 3.575638 4.906675 11.446098 2.725145 40 H 7.583321 5.776818 5.185204 15.052510 4.715148 41 H 7.523224 5.201951 5.603920 13.908985 4.717967 42 H 6.402018 3.226326 2.155210 13.075813 3.916644 43 H 3.358726 7.324261 8.676905 7.724888 5.770721 44 H 7.266060 2.101914 2.151016 12.363437 4.910841 45 H 4.092535 8.464521 10.136436 5.635980 7.100431 46 H 2.469916 5.935663 8.095326 5.651433 4.806822 47 H 5.842854 9.923420 11.779723 3.488964 8.902705 48 H 4.861736 7.896963 10.098213 3.487767 7.225443 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064997 1.393648 3.840425 4.494163 17 C 3.548721 3.660775 1.395492 3.583429 4.888811 18 C 3.670999 4.425501 5.880542 4.269909 2.216367 19 C 4.441281 4.372692 2.449614 4.853833 5.829521 20 C 4.723229 4.816231 2.436807 4.643015 6.145021 21 C 4.797925 2.527923 3.431175 6.002907 5.394145 22 C 3.914102 4.506447 6.162369 4.777039 2.434717 23 C 5.056885 5.074131 2.788933 5.161706 6.512799 24 C 4.940129 5.573240 7.019834 5.312440 3.585361 25 C 5.598244 3.473894 4.010405 6.515989 6.180260 26 C 6.159333 6.718519 8.317235 6.569432 4.720266 27 C 5.225427 5.825544 7.025070 5.364840 4.127868 28 C 7.354490 7.858194 9.422646 7.643711 5.971469 29 C 6.588820 7.107305 8.299327 6.631901 5.513511 30 C 7.537651 8.026595 9.413858 7.669586 6.301486 31 C 8.921570 9.364596 10.722449 8.981595 7.721616 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859304 1.092724 3.455231 4.189939 2.642581 34 H 2.721695 1.089874 2.897558 4.203640 3.033778 35 H 2.160619 4.172503 3.509749 1.090490 2.738068 36 H 2.170086 4.239836 2.690916 1.092345 3.443600 37 H 2.162228 4.697342 4.010081 1.092016 2.722376 38 H 3.227567 2.450112 2.685730 3.766534 3.750311 39 H 3.735349 3.917146 2.133605 3.577872 4.908518 40 H 5.159343 5.044445 3.426076 5.645401 6.479985 41 H 5.604232 5.735565 3.423560 5.339520 6.999165 42 H 4.942065 2.860787 3.752209 6.229834 5.529019 43 H 4.948849 5.364152 7.159069 5.825739 3.494276 44 H 6.457698 4.456991 4.797615 7.243172 7.037809 45 H 6.334174 6.888437 8.583708 6.863510 4.839129 46 H 4.581183 5.216664 6.173991 4.623292 3.728212 47 H 8.291634 8.766120 10.410422 8.612473 6.866416 48 H 7.060592 7.544546 8.550640 6.972511 6.151356 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767538 0.000000 19 C 1.383901 2.789585 7.991880 0.000000 20 C 2.756200 1.392123 8.106965 2.428094 0.000000 21 C 3.402346 4.185101 6.870472 4.129380 4.804879 22 C 6.652445 7.247169 1.368381 8.008084 8.521569 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911139 7.745838 1.475048 9.258362 9.116998 25 C 4.534500 4.153209 7.384876 5.130985 4.785569 26 C 9.126019 9.106630 2.508040 10.487482 10.473712 27 C 8.099637 7.516353 2.484433 9.395704 8.888632 28 C 10.322053 10.101075 3.778905 11.674910 11.479499 29 C 9.423149 8.687905 3.763852 10.700852 10.047468 30 C 10.454450 9.913559 4.266657 11.771165 11.286216 31 C 11.808454 11.139267 5.704571 13.109711 12.500540 32 H 2.766012 3.846961 4.314984 3.986056 4.811904 33 H 4.123140 4.470984 3.660367 5.449164 5.722576 34 H 2.941986 4.210033 4.681550 4.229806 5.209822 35 H 4.551000 3.774218 4.071745 5.567071 4.933134 36 H 3.380580 2.959060 5.335419 4.155640 3.803337 37 H 4.574045 4.589827 4.289930 5.531751 5.540668 38 H 3.962582 2.851109 4.918154 5.012433 4.165156 39 H 3.355098 1.083637 6.547192 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335826 4.693594 7.095683 3.997772 5.204830 43 H 7.568032 8.282260 2.213723 8.915174 9.545094 44 H 5.408741 4.672482 8.125407 5.877647 5.188095 45 H 9.249403 9.498259 2.735435 10.614251 10.840249 46 H 7.331046 6.551336 2.673530 8.582166 7.912594 47 H 11.258027 11.134447 4.655151 12.619837 12.511570 48 H 9.762364 8.771815 4.633910 10.984361 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838240 0.000000 23 C 4.756482 8.826322 0.000000 24 C 7.935193 2.536643 9.768460 0.000000 25 C 2.091578 7.702562 5.217704 8.163428 0.000000 26 C 9.018920 3.022458 11.072255 1.401382 9.328748 27 C 8.101200 3.766801 9.714272 1.400870 7.981396 28 C 10.095374 4.404268 12.175053 2.421977 10.203063 29 C 9.282090 4.948113 10.949108 2.422060 8.982944 30 C 10.213352 5.202954 12.118631 2.791747 10.045099 31 C 11.475758 6.616689 13.395646 4.229677 11.164137 32 H 4.769700 4.230427 4.838901 5.697233 5.924829 33 H 3.245653 3.817514 6.102002 4.693271 3.888716 34 H 2.642699 4.445458 5.187966 5.972846 4.134719 35 H 6.321395 4.870229 5.693608 4.863808 6.510948 36 H 5.984397 5.798428 4.302187 6.375505 6.461832 37 H 6.875087 4.677668 5.930524 5.330739 7.535810 38 H 3.770804 5.622404 5.056709 5.623465 3.250875 39 H 4.680245 7.217220 3.372223 7.354258 4.237608 40 H 4.581646 8.524825 2.163075 9.987069 5.829759 41 H 5.641571 9.388890 2.141564 9.781127 5.299656 42 H 1.081186 6.862530 4.882250 8.274467 3.152496 43 H 7.558050 1.079927 9.796976 2.941677 8.488647 44 H 3.135930 8.551834 5.751153 8.775400 1.080509 45 H 9.163306 2.726800 11.317337 2.162019 9.695030 46 H 7.455982 4.031236 8.803516 2.146726 7.219817 47 H 10.969723 5.068011 13.169669 3.406306 11.139729 48 H 9.611394 5.890371 11.100874 3.406729 9.087297 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805473 6.152676 8.075684 7.531698 8.391816 33 H 5.793238 4.972771 6.892823 6.217121 7.073960 34 H 7.003595 6.440656 8.236063 7.761961 8.569104 35 H 6.184249 4.662815 7.124728 5.846197 6.978715 36 H 7.651247 6.349695 8.708968 7.585283 8.679098 37 H 6.461435 5.534564 7.555080 6.775327 7.690682 38 H 6.962299 5.267888 7.825213 6.357911 7.561300 39 H 8.745051 6.945653 9.631566 8.025275 9.311007 40 H 11.157979 10.231116 12.393772 11.563100 12.578299 41 H 11.162390 9.422328 12.094464 10.502111 11.793585 42 H 9.288441 8.601795 10.444496 9.837363 10.692760 43 H 2.915971 4.304297 4.246650 5.302450 5.276827 44 H 9.947440 8.449381 10.720948 9.341995 10.443063 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399622 3.328942 0.000000 34 H 9.947816 2.561954 1.782522 0.000000 35 H 8.227295 3.061646 4.270108 4.699879 0.000000 36 H 9.963689 2.502275 4.748158 4.521658 1.777465 37 H 9.003280 2.488040 4.909278 4.831443 1.774747 38 H 8.741818 4.038728 2.568321 3.507205 3.450936 39 H 10.467999 4.301450 4.513822 4.670692 3.444676 40 H 13.943338 4.520776 6.127509 4.696197 6.453140 41 H 12.943782 5.786142 6.577151 6.217230 5.484377 42 H 12.001854 4.678400 3.636345 2.534594 6.707239 43 H 6.618876 5.166484 4.632377 5.207297 5.932828 44 H 11.474004 6.864975 4.778354 5.186518 7.124876 45 H 4.587329 6.825728 5.997435 7.007441 6.639687 46 H 4.600625 5.592863 4.469438 5.940914 3.822403 47 H 2.674411 8.950996 7.787374 9.076029 8.139459 48 H 2.673186 8.068157 6.702923 8.301910 6.074540 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801385 0.000000 39 H 3.096283 4.633121 2.389498 0.000000 40 H 4.974709 6.200468 5.988231 4.955803 0.000000 41 H 4.460772 6.230383 4.724362 2.501723 4.297704 42 H 6.205026 6.991423 4.582135 5.346074 4.212814 43 H 6.842649 5.654773 6.600747 8.272179 9.365794 44 H 7.148663 8.296917 3.767895 4.598412 6.605084 45 H 7.950955 6.661210 7.482216 9.248842 11.196937 46 H 5.533673 4.945260 4.346783 5.923827 9.469201 47 H 9.689225 8.460609 8.859406 10.691144 13.301580 48 H 7.840799 7.199033 6.450546 8.003924 11.903155 41 42 43 44 45 41 H 0.000000 42 H 6.127692 0.000000 43 H 10.431286 7.513830 0.000000 44 H 5.502432 4.168940 9.341230 0.000000 45 H 11.600560 9.311091 2.266850 10.393027 0.000000 46 H 8.400483 8.023899 4.774212 7.656179 4.295454 47 H 13.147582 11.272060 4.702539 11.668117 2.461193 48 H 10.446479 10.257143 6.322339 9.331870 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617342 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304307386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 -0.000003 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2823 2483. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003078 -0.000001778 2 9 0.000000475 -0.000002424 -0.000000098 3 9 -0.000000363 0.000001275 0.000000621 4 8 -0.000000331 0.000001410 0.000000621 5 7 -0.000000062 -0.000001209 0.000003041 6 7 -0.000000037 -0.000000243 -0.000001433 7 7 -0.000000311 0.000000204 0.000003884 8 7 -0.000000185 -0.000001303 0.000005334 9 7 -0.000000505 0.000002746 -0.000001153 10 6 0.000000033 0.000000024 0.000000363 11 6 0.000000153 -0.000000460 -0.000001499 12 6 0.000000281 -0.000001378 0.000001433 13 6 -0.000000215 0.000000341 0.000000511 14 6 -0.000000074 0.000001015 -0.000002756 15 6 0.000000500 -0.000001081 -0.000002031 16 6 0.000000387 -0.000000830 0.000000165 17 6 -0.000000559 0.000001936 0.000000564 18 6 0.000000452 -0.000001087 -0.000001590 19 6 -0.000000105 -0.000000608 0.000000075 20 6 -0.000000411 0.000002280 0.000000751 21 6 0.000000281 -0.000001881 0.000003956 22 6 0.000000723 -0.000002825 -0.000002022 23 6 -0.000000157 0.000000961 0.000000769 24 6 0.000000151 -0.000000319 -0.000001582 25 6 -0.000000187 0.000000093 0.000005342 26 6 0.000000331 -0.000001153 -0.000002039 27 6 -0.000000220 0.000001370 -0.000001128 28 6 0.000000176 -0.000000374 -0.000001882 29 6 -0.000000457 0.000002101 -0.000000940 30 6 -0.000000144 0.000001271 -0.000001343 31 6 -0.000000314 0.000002116 -0.000001303 32 1 0.000000418 -0.000001452 -0.000001927 33 1 0.000000180 -0.000001407 0.000001632 34 1 0.000000443 -0.000002620 0.000001029 35 1 -0.000000265 0.000002004 -0.000002402 36 1 -0.000000128 0.000001463 -0.000002667 37 1 0.000000127 0.000000672 -0.000004034 38 1 -0.000000415 0.000001558 0.000001890 39 1 -0.000000633 0.000002894 0.000000860 40 1 0.000000383 -0.000001596 0.000000153 41 1 -0.000000803 0.000003474 0.000001033 42 1 0.000000395 -0.000003146 0.000003456 43 1 0.000000941 -0.000003712 -0.000002109 44 1 -0.000000625 0.000001027 0.000006244 45 1 0.000000647 -0.000002402 -0.000002460 46 1 -0.000000341 0.000001963 -0.000000761 47 1 0.000000352 -0.000001006 -0.000002221 48 1 -0.000000671 0.000003396 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000041 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= -4.41D-11 DEPred=-7.65D-11 R= 5.77D-01 Trust test= 5.77D-01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00135 0.00218 0.00344 0.00464 0.00564 Eigenvalues --- 0.00765 0.00927 0.01290 0.01441 0.01479 Eigenvalues --- 0.01549 0.01819 0.01902 0.02088 0.02100 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02190 Eigenvalues --- 0.02198 0.02208 0.02214 0.02224 0.02237 Eigenvalues --- 0.02269 0.02272 0.02281 0.02306 0.02322 Eigenvalues --- 0.02484 0.02505 0.02567 0.02809 0.04047 Eigenvalues --- 0.04863 0.05084 0.05266 0.05639 0.05681 Eigenvalues --- 0.05717 0.05821 0.06725 0.06974 0.07057 Eigenvalues --- 0.07771 0.08485 0.08732 0.09216 0.12307 Eigenvalues --- 0.13895 0.14884 0.15726 0.15963 0.15976 Eigenvalues --- 0.15992 0.16000 0.16004 0.16007 0.16009 Eigenvalues --- 0.16022 0.16048 0.16090 0.16279 0.17220 Eigenvalues --- 0.17545 0.19451 0.20233 0.20657 0.22109 Eigenvalues --- 0.22448 0.22761 0.23168 0.23680 0.24076 Eigenvalues --- 0.24271 0.24373 0.24790 0.24914 0.25002 Eigenvalues --- 0.25357 0.25851 0.25986 0.26935 0.27763 Eigenvalues --- 0.28087 0.28786 0.29549 0.30782 0.31592 Eigenvalues --- 0.32697 0.33634 0.34000 0.34076 0.34566 Eigenvalues --- 0.34571 0.34640 0.34786 0.34939 0.35170 Eigenvalues --- 0.35475 0.35497 0.35554 0.35627 0.35661 Eigenvalues --- 0.35677 0.35754 0.35910 0.36143 0.36392 Eigenvalues --- 0.37076 0.39847 0.40789 0.41968 0.42321 Eigenvalues --- 0.42782 0.43347 0.44064 0.46022 0.46116 Eigenvalues --- 0.46647 0.46770 0.47371 0.47478 0.47687 Eigenvalues --- 0.48078 0.49384 0.49512 0.50373 0.52529 Eigenvalues --- 0.52904 0.53348 0.54969 0.56606 0.60250 Eigenvalues --- 0.63458 0.65771 1.29875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.33441415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73784 0.26216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29666 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61520 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 -0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 -0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 -0.00000 0.00000 0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 0.00000 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D115 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13413 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 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=-1.222623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550202 2.613108 2 9 0 -3.555646 -0.925070 1.740150 3 9 0 -6.938558 -0.986902 -1.491897 4 8 0 -0.783422 0.307299 -1.221387 5 7 0 -2.204372 2.004697 0.784801 6 7 0 1.569347 -1.036718 0.238606 7 7 0 -1.995116 2.742746 -0.324915 8 7 0 -3.830446 3.466166 0.764869 9 7 0 8.697235 0.779528 -1.731524 10 6 0 -1.506737 -0.179283 -0.116395 11 6 0 -0.867490 -1.537573 0.291260 12 6 0 -1.388233 0.834171 1.047360 13 6 0 -2.976243 -0.397447 -0.489808 14 6 0 -0.783590 -2.491020 -0.903362 15 6 0 0.498885 -1.349164 0.899716 16 6 0 -3.934665 -0.764750 0.452939 17 6 0 -3.420145 -0.237123 -1.803066 18 6 0 2.669327 -0.932456 1.066500 19 6 0 -5.270032 -0.968950 0.152473 20 6 0 -4.751846 -0.432979 -2.158340 21 6 0 -3.307324 2.438457 1.413082 22 6 0 2.416522 -1.173428 2.389560 23 6 0 -5.651656 -0.795629 -1.169341 24 6 0 3.974137 -0.574151 0.479256 25 6 0 -2.994037 3.608056 -0.292376 26 6 0 5.158276 -0.666206 1.223038 27 6 0 4.034640 -0.132364 -0.848750 28 6 0 6.375586 -0.316902 0.660469 29 6 0 5.247489 0.217950 -1.422723 30 6 0 6.421315 0.127340 -0.666641 31 6 0 7.682006 0.488584 -1.256392 32 1 0 -1.519267 -1.969131 1.058042 33 1 0 -0.343986 1.144548 1.132566 34 1 0 -1.719508 0.407357 1.993886 35 1 0 -0.125531 -2.073252 -1.665988 36 1 0 -1.773741 -2.651098 -1.336020 37 1 0 -0.383464 -3.455163 -0.582696 38 1 0 -1.026873 1.242040 -1.341386 39 1 0 -2.694938 0.040122 -2.559028 40 1 0 -5.980309 -1.249811 0.919822 41 1 0 -5.093299 -0.309539 -3.178881 42 1 0 -3.675456 1.985347 2.323099 43 1 0 3.095859 -1.143127 3.228502 44 1 0 -3.115528 4.364849 -1.053957 45 1 0 5.135485 -1.024404 2.246420 46 1 0 3.117857 -0.065262 -1.422387 47 1 0 7.289722 -0.391343 1.238467 48 1 0 5.291203 0.562008 -2.449956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445423 0.000000 3 F 8.741159 4.679107 0.000000 4 O 4.531020 4.239654 6.295540 0.000000 5 N 4.975603 3.364843 6.045291 2.987482 0.000000 6 N 2.561240 5.341597 8.682256 3.077903 4.877447 7 N 5.885739 4.489168 6.301567 2.864135 1.349064 8 N 7.045229 4.506622 5.880746 4.817469 2.186414 9 N 9.345178 12.848785 15.737081 9.506109 11.255131 10 C 3.802549 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351437 2.387200 3.818183 12 C 3.569847 2.876208 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953189 4.138194 6.363362 2.816333 5.007993 15 C 1.744521 4.162380 7.820908 2.981151 4.309198 16 C 5.225503 1.351396 3.585403 3.725988 3.282359 17 C 6.219728 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261322 9.942827 4.323529 5.697295 19 C 6.536949 2.337041 2.342702 4.862712 4.317486 20 C 7.373947 4.107466 2.352166 4.144186 4.592817 21 C 5.820450 3.388503 5.775625 4.225203 1.341412 22 C 1.715252 6.012504 10.130055 5.046893 5.833386 23 C 7.480780 3.588196 1.340426 4.991880 4.852244 24 C 3.981017 7.642685 11.096969 5.128695 6.702074 25 C 7.009170 4.999581 6.173471 4.079813 2.086778 26 C 4.698378 8.733090 12.401900 6.498208 7.844385 27 C 4.972931 8.058737 11.025196 4.852411 6.794174 28 C 6.073655 10.008245 13.503630 7.428487 8.889374 29 C 6.290338 9.423665 12.245660 6.034933 7.974702 30 C 6.755902 10.316975 13.431634 7.228303 8.946152 31 C 8.189585 11.715908 14.696714 8.467441 10.208112 32 H 2.789339 2.387923 6.069240 3.304451 4.041701 33 H 3.266253 3.868752 7.410754 2.536767 2.078903 34 H 3.217813 2.282793 6.429084 3.350262 2.061184 35 H 4.400586 4.968479 6.901289 2.509485 5.192073 36 H 4.818519 3.951858 5.428552 3.121856 5.134175 37 H 3.891702 4.675438 7.063159 3.837188 5.915727 38 H 5.159553 4.537282 6.319720 0.973349 2.547317 39 H 6.419036 4.489471 4.494647 2.348310 3.909143 40 H 6.954455 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773606 5.423317 42 H 5.678131 2.970641 5.834063 4.872688 2.128573 43 H 2.451376 6.819476 11.090360 6.078986 6.631208 44 H 7.964965 5.998665 6.591555 4.682997 3.127547 45 H 4.424012 8.706431 12.639578 6.988031 8.073741 46 H 4.904940 7.434821 10.098799 3.924179 6.122298 47 H 6.774502 10.870077 14.500122 8.468450 9.802278 48 H 7.116496 9.901269 12.364629 6.202849 8.290274 6 7 8 9 10 6 N 0.000000 7 N 5.225639 0.000000 8 N 7.050580 2.253753 0.000000 9 N 7.614916 10.961713 13.053460 0.000000 10 C 3.213023 2.969890 4.411978 10.375405 0.000000 11 C 2.488333 4.469043 5.834451 10.047118 1.555562 12 C 3.591878 2.427778 3.601611 10.461446 1.547727 13 C 4.647757 3.294027 4.151070 11.798188 1.531822 14 C 2.992557 5.403212 6.895969 10.063219 2.546839 15 C 1.296371 4.946058 6.476781 8.869481 2.534487 16 C 5.514894 4.082822 4.243679 12.912071 2.561590 17 C 5.450029 3.618737 4.525150 12.160165 2.551339 18 C 1.380665 6.099195 7.854038 6.862616 4.405227 19 C 6.840257 4.972893 4.702945 14.201802 3.854640 20 C 6.787292 4.587618 4.959583 13.510371 3.842477 21 C 6.102307 2.198889 1.322884 12.519985 3.526184 22 C 2.315814 6.493638 7.949217 7.761748 4.760262 23 C 7.360933 5.157852 5.022039 14.446033 4.320756 24 C 2.460670 6.876080 8.793023 5.387731 5.527270 25 C 6.533019 1.321992 1.355538 12.114353 4.072710 26 C 3.739893 8.073917 9.903714 4.831544 6.815687 27 C 2.842159 6.700643 8.798453 4.832249 5.589760 28 C 4.878118 8.966665 10.885109 3.509109 7.921710 29 C 4.226456 7.748233 9.886626 3.508771 6.890854 30 C 5.071104 8.820059 10.876378 2.595985 7.953037 31 C 6.475041 9.979759 12.061843 1.158054 9.283245 32 H 3.328725 4.933639 5.913540 10.941377 2.140798 33 H 3.036104 2.721162 4.204821 9.491045 2.159728 34 H 3.997866 3.302551 3.914442 11.069135 2.200615 35 H 2.752179 5.337384 7.093702 9.272748 2.809998 36 H 4.032606 5.492258 6.787097 11.025741 2.769232 37 H 3.215102 6.409208 7.848720 10.085213 3.494362 38 H 3.798614 2.054952 4.152478 9.742916 1.936758 39 H 5.212530 3.575638 4.906673 11.446096 2.725145 40 H 7.583322 5.776820 5.185206 15.052513 4.715148 41 H 7.523222 5.201952 5.603919 13.908981 4.717967 42 H 6.402027 3.226325 2.155210 13.075835 3.916643 43 H 3.358726 7.324262 8.676910 7.724887 5.770721 44 H 7.266064 2.101914 2.151016 12.363454 4.910841 45 H 4.092531 8.464553 10.136475 5.635980 7.100440 46 H 2.469920 5.935642 8.095307 5.651433 4.806817 47 H 5.842852 9.923452 11.779763 3.488965 8.902714 48 H 4.861738 7.896953 10.098204 3.487767 7.225442 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059706 0.000000 15 C 1.507546 2.889631 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840421 4.494164 17 C 3.548722 3.660774 1.395492 3.583426 4.888810 18 C 3.670999 4.425509 5.880544 4.269908 2.216367 19 C 4.441281 4.372692 2.449614 4.853828 5.829523 20 C 4.723229 4.816231 2.436807 4.643011 6.145020 21 C 4.797925 2.527923 3.431174 6.002906 5.394149 22 C 3.914102 4.506452 6.162371 4.777038 2.434717 23 C 5.056885 5.074130 2.788933 5.161702 6.512800 24 C 4.940129 5.573251 7.019836 5.312437 3.585361 25 C 5.598244 3.473894 4.010406 6.515989 6.180261 26 C 6.159330 6.718540 8.317240 6.569422 4.720264 27 C 5.225430 5.825545 7.025069 5.364847 4.127869 28 C 7.354489 7.858215 9.422650 7.643701 5.971467 29 C 6.588822 7.107309 8.299326 6.631906 5.513512 30 C 7.537651 8.026609 9.413861 7.669583 6.301485 31 C 8.921570 9.364611 10.722452 8.981591 7.721615 32 H 1.094993 2.806384 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642584 34 H 2.721695 1.089874 2.897556 4.203639 3.033784 35 H 2.160619 4.172503 3.509741 1.090490 2.738071 36 H 2.170086 4.239838 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722373 38 H 3.227567 2.450112 2.685731 3.766535 3.750309 39 H 3.735349 3.917146 2.133605 3.577871 4.908516 40 H 5.159343 5.044444 3.426075 5.645395 6.479987 41 H 5.604232 5.735565 3.423561 5.339517 6.999164 42 H 4.942065 2.860788 3.752206 6.229831 5.529024 43 H 4.948849 5.364156 7.159070 5.825739 3.494276 44 H 6.457699 4.456991 4.797617 7.243173 7.037810 45 H 6.334169 6.888464 8.583714 6.863493 4.839126 46 H 4.581188 5.216654 6.173987 4.623308 3.728215 47 H 8.291631 8.766145 10.410428 8.612459 6.866414 48 H 7.060595 7.544545 8.550637 6.972521 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634553 6.767538 0.000000 19 C 1.383902 2.789585 7.991884 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402346 4.185100 6.870483 4.129380 4.804877 22 C 6.652449 7.247169 1.368381 8.008088 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911142 7.745838 1.475048 9.258365 9.116996 25 C 4.534502 4.153210 7.384883 5.130988 4.785570 26 C 9.126025 9.106632 2.508039 10.487487 10.473712 27 C 8.099637 7.516350 2.484433 9.395704 8.888629 28 C 10.322059 10.101076 3.778905 11.674915 11.479499 29 C 9.423150 8.687902 3.763852 10.700852 10.047464 30 C 10.454453 9.913558 4.266656 11.771168 11.286215 31 C 11.808458 11.139267 5.704571 13.109714 12.500538 32 H 2.766014 3.846964 4.314984 3.986058 4.811906 33 H 4.123140 4.470985 3.660378 5.449164 5.722577 34 H 2.941984 4.210032 4.681562 4.229804 5.209820 35 H 4.550992 3.774208 4.071748 5.567061 4.933122 36 H 3.380573 2.959063 5.335418 4.155633 3.803336 37 H 4.574045 4.589828 4.289922 5.531751 5.540668 38 H 3.962583 2.851110 4.918155 5.012434 4.165156 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656699 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335823 4.693590 7.095696 3.997769 5.204826 43 H 7.568037 8.282260 2.213722 8.915179 9.545095 44 H 5.408743 4.672483 8.125413 5.877651 5.188097 45 H 9.249411 9.498261 2.735434 10.614258 10.840249 46 H 7.331043 6.551331 2.673530 8.582163 7.912589 47 H 11.258035 11.134450 4.655150 12.619843 12.511570 48 H 9.762362 8.771811 4.633909 10.984360 10.096428 21 22 23 24 25 21 C 0.000000 22 C 6.838247 0.000000 23 C 4.756481 8.826324 0.000000 24 C 7.935207 2.536643 9.768461 0.000000 25 C 2.091578 7.702565 5.217706 8.163438 0.000000 26 C 9.018949 3.022460 11.072257 1.401382 9.328773 27 C 8.101200 3.766799 9.714270 1.400870 7.981391 28 C 10.095403 4.404269 12.175054 2.421977 10.203090 29 C 9.282094 4.948111 10.949106 2.422060 8.982942 30 C 10.213370 5.202954 12.118631 2.791746 10.045114 31 C 11.475777 6.616689 13.395646 4.229677 11.164153 32 H 4.769700 4.230427 4.838903 5.697232 5.924829 33 H 3.245653 3.817518 6.102002 4.693285 3.888715 34 H 2.642699 4.445467 5.187964 5.972860 4.134719 35 H 6.321391 4.870234 5.693596 4.863811 6.510944 36 H 5.984397 5.798427 4.302182 6.375504 6.461836 37 H 6.875088 4.677663 5.930525 5.330728 7.535810 38 H 3.770804 5.622402 5.056710 5.623468 3.250875 39 H 4.680243 7.217218 3.372224 7.354255 4.237608 40 H 4.581645 8.524830 2.163075 9.987072 5.829762 41 H 5.641569 9.388889 2.141564 9.781124 5.299657 42 H 1.081186 6.862541 4.882246 8.274483 3.152496 43 H 7.558058 1.079927 9.796979 2.941676 8.488649 44 H 3.135929 8.551835 5.751156 8.775409 1.080509 45 H 9.163344 2.726804 11.317340 2.162019 9.695066 46 H 7.455967 4.031233 8.803513 2.146726 7.219795 47 H 10.969760 5.068013 13.169672 3.406306 11.139765 48 H 9.611388 5.890368 11.100871 3.406729 9.087285 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805470 6.152679 8.075681 7.531700 8.391815 33 H 5.793264 4.972774 6.892848 6.217128 7.073977 34 H 7.003618 6.440660 8.236086 7.761968 8.569120 35 H 6.184244 4.662826 7.124724 5.846207 6.978717 36 H 7.651238 6.349704 8.708960 7.585291 8.679098 37 H 6.461412 5.534566 7.555058 6.775326 7.690669 38 H 6.962309 5.267883 7.825224 6.357908 7.561305 39 H 8.745050 6.945648 9.631565 8.025271 9.311005 40 H 11.157984 10.231116 12.393778 11.563100 12.578302 41 H 11.162388 9.422323 12.094462 10.502107 11.793581 42 H 9.288471 8.601797 10.444527 9.837369 10.692779 43 H 2.915974 4.304293 4.246652 5.302446 5.276825 44 H 9.947465 8.449375 10.720974 9.341992 10.443077 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399640 3.328939 0.000000 34 H 9.947833 2.561952 1.782522 0.000000 35 H 8.227296 3.061646 4.270113 4.699879 0.000000 36 H 9.963689 2.502273 4.748162 4.521655 1.777465 37 H 9.003266 2.488043 4.909279 4.831443 1.774747 38 H 8.741824 4.038729 2.568322 3.507205 3.450934 39 H 10.467996 4.301453 4.513823 4.670691 3.444666 40 H 13.943341 4.520777 6.127508 4.696194 6.453130 41 H 12.943778 5.786145 6.577152 6.217228 5.484364 42 H 12.001875 4.678399 3.636345 2.534594 6.707235 43 H 6.618875 5.166485 4.632379 5.207306 5.932833 44 H 11.474020 6.864976 4.778354 5.186518 7.124872 45 H 4.587330 6.825722 5.997468 7.007471 6.639677 46 H 4.600625 5.592868 4.469427 5.940909 3.822425 47 H 2.674412 8.950992 7.787405 9.076057 8.139451 48 H 2.673186 8.068161 6.702922 8.301911 6.074554 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964135 4.801385 0.000000 39 H 3.096291 4.633122 2.389498 0.000000 40 H 4.974700 6.200468 5.988231 4.955803 0.000000 41 H 4.460774 6.230383 4.724363 2.501723 4.297704 42 H 6.205022 6.991423 4.582134 5.346071 4.212811 43 H 6.842649 5.654770 6.600744 8.272177 9.365800 44 H 7.148668 8.296917 3.767895 4.598412 6.605088 45 H 7.950938 6.661177 7.482231 9.248842 11.196944 46 H 5.533692 4.945277 4.346767 5.923821 9.469199 47 H 9.689213 8.460580 8.859420 10.691145 13.301587 48 H 7.840813 7.199039 6.450539 8.003919 11.903154 41 42 43 44 45 41 H 0.000000 42 H 6.127688 0.000000 43 H 10.431286 7.513841 0.000000 44 H 5.502434 4.168940 9.341230 0.000000 45 H 11.600558 9.311131 2.266860 10.393062 0.000000 46 H 8.400478 8.023887 4.774206 7.656155 4.295454 47 H 13.147581 11.272099 4.702543 11.668153 2.461194 48 H 10.446474 10.257140 6.322334 9.331856 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300661241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3488 3281. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000704 -0.000003163 -0.000002080 2 9 0.000000500 -0.000002410 -0.000000134 3 9 -0.000000252 0.000001286 0.000000705 4 8 -0.000000401 0.000001378 0.000000652 5 7 0.000000149 -0.000001151 0.000003044 6 7 0.000000256 -0.000000221 -0.000001567 7 7 -0.000000219 0.000000258 0.000003801 8 7 -0.000000001 -0.000001171 0.000005189 9 7 -0.000000395 0.000002795 -0.000001197 10 6 0.000000184 -0.000000061 0.000000318 11 6 0.000000168 -0.000000416 -0.000001525 12 6 0.000000143 -0.000001402 0.000001486 13 6 -0.000000029 0.000000415 0.000000248 14 6 -0.000000038 0.000000969 -0.000002806 15 6 0.000000295 -0.000001106 -0.000001513 16 6 0.000000003 -0.000000957 0.000000418 17 6 -0.000000533 0.000001937 0.000000557 18 6 0.000000207 -0.000001084 -0.000001864 19 6 0.000000138 -0.000000595 0.000000264 20 6 -0.000000588 0.000002239 0.000000885 21 6 0.000000071 -0.000002025 0.000004052 22 6 0.000000790 -0.000002783 -0.000001864 23 6 -0.000000203 0.000001016 0.000000392 24 6 0.000000174 -0.000000288 -0.000001610 25 6 -0.000000490 0.000000088 0.000005450 26 6 0.000000384 -0.000001155 -0.000001990 27 6 -0.000000267 0.000001305 -0.000001069 28 6 0.000000182 -0.000000332 -0.000001862 29 6 -0.000000292 0.000002098 -0.000000923 30 6 -0.000000030 0.000001345 -0.000001500 31 6 -0.000000649 0.000001991 -0.000001135 32 1 0.000000427 -0.000001427 -0.000001946 33 1 0.000000185 -0.000001417 0.000001580 34 1 0.000000468 -0.000002608 0.000001059 35 1 -0.000000266 0.000002017 -0.000002379 36 1 -0.000000146 0.000001486 -0.000002675 37 1 0.000000101 0.000000688 -0.000004004 38 1 -0.000000428 0.000001566 0.000001905 39 1 -0.000000612 0.000002893 0.000000867 40 1 0.000000331 -0.000001594 0.000000111 41 1 -0.000000777 0.000003476 0.000001048 42 1 0.000000435 -0.000003127 0.000003504 43 1 0.000000931 -0.000003716 -0.000002083 44 1 -0.000000563 0.000001000 0.000006226 45 1 0.000000635 -0.000002357 -0.000002479 46 1 -0.000000346 0.000001926 -0.000000768 47 1 0.000000343 -0.000000959 -0.000002226 48 1 -0.000000679 0.000003349 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000044 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 DE= 2.59D-11 DEPred=-1.22D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00069 0.00252 0.00363 0.00471 0.00560 Eigenvalues --- 0.00778 0.00930 0.01303 0.01441 0.01484 Eigenvalues --- 0.01545 0.01817 0.01855 0.02088 0.02101 Eigenvalues --- 0.02147 0.02152 0.02175 0.02187 0.02191 Eigenvalues --- 0.02199 0.02207 0.02214 0.02221 0.02233 Eigenvalues --- 0.02258 0.02272 0.02276 0.02287 0.02308 Eigenvalues --- 0.02497 0.02510 0.02546 0.02806 0.04049 Eigenvalues --- 0.04874 0.05038 0.05272 0.05639 0.05686 Eigenvalues --- 0.05716 0.05807 0.06734 0.06999 0.07072 Eigenvalues --- 0.07773 0.08477 0.08775 0.09230 0.12287 Eigenvalues --- 0.14268 0.15037 0.15450 0.15962 0.15978 Eigenvalues --- 0.15994 0.16000 0.16004 0.16007 0.16011 Eigenvalues --- 0.16022 0.16049 0.16088 0.16268 0.17212 Eigenvalues --- 0.17557 0.19650 0.20336 0.21089 0.22101 Eigenvalues --- 0.22468 0.22756 0.22997 0.23612 0.24083 Eigenvalues --- 0.24271 0.24422 0.24742 0.24919 0.25003 Eigenvalues --- 0.25359 0.25841 0.25960 0.26969 0.27828 Eigenvalues --- 0.28364 0.28800 0.29564 0.30734 0.31611 Eigenvalues --- 0.32601 0.33648 0.33992 0.34082 0.34567 Eigenvalues --- 0.34573 0.34638 0.34835 0.34944 0.35189 Eigenvalues --- 0.35473 0.35496 0.35545 0.35625 0.35663 Eigenvalues --- 0.35680 0.35749 0.35915 0.36149 0.36397 Eigenvalues --- 0.37079 0.39839 0.40809 0.41980 0.42498 Eigenvalues --- 0.42957 0.43435 0.44173 0.46039 0.46068 Eigenvalues --- 0.46512 0.46763 0.47310 0.47463 0.47679 Eigenvalues --- 0.48094 0.49292 0.49484 0.50381 0.52467 Eigenvalues --- 0.52901 0.53317 0.54961 0.56574 0.60276 Eigenvalues --- 0.63360 0.65805 1.29737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.01782901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62559 0.37441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 -0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.256971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550215 2.613103 2 9 0 -3.555643 -0.925068 1.740152 3 9 0 -6.938564 -0.986890 -1.491885 4 8 0 -0.783424 0.307291 -1.221395 5 7 0 -2.204362 2.004694 0.784797 6 7 0 1.569345 -1.036725 0.238602 7 7 0 -1.995110 2.742740 -0.324921 8 7 0 -3.830429 3.466171 0.764874 9 7 0 8.697231 0.779549 -1.731512 10 6 0 -1.506737 -0.179289 -0.116400 11 6 0 -0.867492 -1.537581 0.291254 12 6 0 -1.388226 0.834166 1.047354 13 6 0 -2.976244 -0.397449 -0.489809 14 6 0 -0.783592 -2.491026 -0.903370 15 6 0 0.498883 -1.349174 0.899711 16 6 0 -3.934664 -0.764747 0.452942 17 6 0 -3.420150 -0.237124 -1.803065 18 6 0 2.669324 -0.932463 1.066498 19 6 0 -5.270033 -0.968943 0.152480 20 6 0 -4.751852 -0.432976 -2.158335 21 6 0 -3.307307 2.438460 1.413085 22 6 0 2.416518 -1.173438 2.389557 23 6 0 -5.651661 -0.795622 -1.169333 24 6 0 3.974134 -0.574152 0.479257 25 6 0 -2.994026 3.608056 -0.292377 26 6 0 5.158271 -0.666192 1.223045 27 6 0 4.034639 -0.132376 -0.848753 28 6 0 6.375580 -0.316882 0.660479 29 6 0 5.247488 0.217943 -1.422723 30 6 0 6.421311 0.127350 -0.666635 31 6 0 7.682002 0.488599 -1.256383 32 1 0 -1.519270 -1.969139 1.058034 33 1 0 -0.343977 1.144539 1.132556 34 1 0 -1.719499 0.407353 1.993882 35 1 0 -0.125529 -2.073259 -1.665992 36 1 0 -1.773743 -2.651099 -1.336031 37 1 0 -0.383471 -3.455170 -0.582704 38 1 0 -1.026872 1.242033 -1.341393 39 1 0 -2.694944 0.040118 -2.559029 40 1 0 -5.980309 -1.249801 0.919831 41 1 0 -5.093308 -0.309534 -3.178875 42 1 0 -3.675436 1.985354 2.323106 43 1 0 3.095854 -1.143138 3.228500 44 1 0 -3.115518 4.364847 -1.053959 45 1 0 5.135478 -1.024380 2.246430 46 1 0 3.117858 -0.065285 -1.422394 47 1 0 7.289714 -0.391310 1.238481 48 1 0 5.291204 0.561994 -2.449959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531024 4.239654 6.295540 0.000000 5 N 4.975601 3.364843 6.045290 2.987483 0.000000 6 N 2.561240 5.341593 8.682257 3.077904 4.877441 7 N 5.885740 4.489166 6.301562 2.864134 1.349064 8 N 7.045226 4.506624 5.880750 4.817471 2.186414 9 N 9.345178 12.848777 15.737084 9.506107 11.255111 10 C 3.802549 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351438 2.387200 3.818183 12 C 3.569846 2.876208 6.369477 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826785 14 C 3.953188 4.138199 6.363368 2.816330 5.007993 15 C 1.744520 4.162377 7.820908 2.981154 4.309196 16 C 5.225499 1.351396 3.585403 3.725988 3.282359 17 C 6.219727 3.611927 3.610847 2.754460 3.633307 18 C 2.534987 6.261316 9.942827 4.323530 5.697286 19 C 6.536944 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144185 4.592817 21 C 5.820445 3.388506 5.775630 4.225205 1.341412 22 C 1.715252 6.012496 10.130052 5.046896 5.833379 23 C 7.480776 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642679 11.096970 5.128696 6.702061 25 C 7.009169 4.999580 6.173470 4.079814 2.086778 26 C 4.698377 8.733081 12.401899 6.498207 7.844365 27 C 4.972931 8.058733 11.025199 4.852412 6.794166 28 C 6.073655 10.008235 13.503630 7.428484 8.889352 29 C 6.290338 9.423660 12.245664 6.034933 7.974691 30 C 6.755902 10.316967 13.431636 7.228302 8.946135 31 C 8.189584 11.715901 14.696716 8.467439 10.208093 32 H 2.789339 2.387924 6.069238 3.304451 4.041702 33 H 3.266255 3.868752 7.410753 2.536767 2.078902 34 H 3.217808 2.282794 6.429084 3.350262 2.061184 35 H 4.400584 4.968485 6.901301 2.509484 5.192073 36 H 4.818519 3.951867 5.428559 3.121849 5.134175 37 H 3.891703 4.675441 7.063162 3.837187 5.915727 38 H 5.159556 4.537282 6.319719 0.973349 2.547317 39 H 6.419036 4.489471 4.494647 2.348309 3.909144 40 H 6.954449 2.580191 2.608400 5.832409 4.986757 41 H 8.326221 5.190388 2.590311 4.773605 5.423317 42 H 5.678125 2.970647 5.834072 4.872691 2.128573 43 H 2.451377 6.819468 11.090356 6.078989 6.631201 44 H 7.964965 5.998664 6.591552 4.682997 3.127547 45 H 4.424011 8.706420 12.639576 6.988029 8.073717 46 H 4.904940 7.434820 10.098803 3.924184 6.122299 47 H 6.774501 10.870066 14.500121 8.468447 9.802252 48 H 7.116496 9.901266 12.364634 6.202850 8.290268 6 7 8 9 10 6 N 0.000000 7 N 5.225635 0.000000 8 N 7.050574 2.253753 0.000000 9 N 7.614916 10.961696 13.053434 0.000000 10 C 3.213021 2.969890 4.411980 10.375399 0.000000 11 C 2.488333 4.469043 5.834454 10.047118 1.555562 12 C 3.591871 2.427778 3.601611 10.461430 1.547727 13 C 4.647757 3.294025 4.151074 11.798185 1.531822 14 C 2.992559 5.403211 6.895973 10.063224 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514892 4.082819 4.243682 12.912067 2.561590 17 C 5.450031 3.618734 4.525156 12.160167 2.551339 18 C 1.380665 6.099189 7.854028 6.862616 4.405225 19 C 6.840257 4.972890 4.702949 14.201800 3.854640 20 C 6.787294 4.587615 4.959589 13.510375 3.842477 21 C 6.102300 2.198889 1.322884 12.519961 3.526186 22 C 2.315814 6.493635 7.949208 7.761747 4.760260 23 C 7.360934 5.157849 5.022043 14.446034 4.320756 24 C 2.460670 6.876071 8.793008 5.387731 5.527266 25 C 6.533015 1.321992 1.355537 12.114332 4.072711 26 C 3.739894 8.073901 9.903690 4.831544 6.815682 27 C 2.842158 6.700639 8.798445 4.832249 5.589758 28 C 4.878119 8.966647 10.885082 3.509109 7.921704 29 C 4.226456 7.748225 9.886615 3.508771 6.890851 30 C 5.071104 8.820044 10.876356 2.595985 7.953033 31 C 6.475041 9.979743 12.061819 1.158054 9.283240 32 H 3.328725 4.933639 5.913543 10.941378 2.140798 33 H 3.036095 2.721163 4.204820 9.491025 2.159728 34 H 3.997857 3.302551 3.914442 11.069117 2.200615 35 H 2.752178 5.337383 7.093707 9.272750 2.809999 36 H 4.032606 5.492253 6.787102 11.025744 2.769230 37 H 3.215108 6.409207 7.848723 10.085225 3.494362 38 H 3.798614 2.054951 4.152480 9.742908 1.936758 39 H 5.212533 3.575636 4.906679 11.446099 2.725144 40 H 7.583321 5.776816 5.185209 15.052510 4.715148 41 H 7.523225 5.201948 5.603925 13.908988 4.717967 42 H 6.402019 3.226326 2.155210 13.075809 3.916647 43 H 3.358726 7.324259 8.676899 7.724886 5.770720 44 H 7.266061 2.101914 2.151016 12.363433 4.910842 45 H 4.092533 8.464533 10.136446 5.635980 7.100434 46 H 2.469918 5.935647 8.095309 5.651433 4.806818 47 H 5.842853 9.923430 11.779730 3.488965 8.902708 48 H 4.861737 7.896949 10.098197 3.487767 7.225440 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861743 2.489914 0.000000 16 C 3.167170 3.064996 1.393648 3.840426 4.494163 17 C 3.548722 3.660774 1.395492 3.583429 4.888811 18 C 3.670999 4.425500 5.880542 4.269910 2.216367 19 C 4.441281 4.372692 2.449614 4.853834 5.829522 20 C 4.723230 4.816231 2.436807 4.643016 6.145021 21 C 4.797927 2.527923 3.431179 6.002910 5.394146 22 C 3.914102 4.506446 6.162369 4.777040 2.434717 23 C 5.056886 5.074130 2.788933 5.161708 6.512799 24 C 4.940130 5.573239 7.019834 5.312440 3.585361 25 C 5.598245 3.473894 4.010407 6.515990 6.180260 26 C 6.159331 6.718523 8.317237 6.569429 4.720265 27 C 5.225429 5.825538 7.025069 5.364846 4.127869 28 C 7.354490 7.858197 9.422647 7.643708 5.971468 29 C 6.588821 7.107300 8.299326 6.631906 5.513512 30 C 7.537652 8.026594 9.413859 7.669587 6.301486 31 C 8.921570 9.364595 10.722450 8.981596 7.721616 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189939 2.642581 34 H 2.721695 1.089874 2.897556 4.203640 3.033779 35 H 2.160619 4.172502 3.509747 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685730 3.766533 3.750311 39 H 3.735349 3.917145 2.133605 3.577871 4.908518 40 H 5.159344 5.044444 3.426075 5.645402 6.479985 41 H 5.604232 5.735565 3.423560 5.339521 6.999166 42 H 4.942069 2.860788 3.752213 6.229838 5.529020 43 H 4.948849 5.364149 7.159068 5.825740 3.494276 44 H 6.457699 4.456991 4.797617 7.243173 7.037809 45 H 6.334171 6.888445 8.583710 6.863503 4.839127 46 H 4.581185 5.216653 6.173989 4.623302 3.728214 47 H 8.291633 8.766126 10.410424 8.612468 6.866415 48 H 7.060594 7.544538 8.550638 6.972518 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767539 0.000000 19 C 1.383901 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402351 4.185105 6.870471 4.129385 4.804883 22 C 6.652445 7.247169 1.368381 8.008083 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911139 7.745839 1.475048 9.258362 9.116998 25 C 4.534502 4.153211 7.384875 5.130987 4.785571 26 C 9.126020 9.106632 2.508039 10.487483 10.473713 27 C 8.099636 7.516354 2.484433 9.395704 8.888633 28 C 10.322054 10.101076 3.778905 11.674912 11.479501 29 C 9.423148 8.687906 3.763852 10.700852 10.047469 30 C 10.454450 9.913560 4.266657 11.771166 11.286218 31 C 11.808455 11.139269 5.704571 13.109711 12.500541 32 H 2.766013 3.846961 4.314984 3.986056 4.811904 33 H 4.123140 4.470985 3.660367 5.449164 5.722576 34 H 2.941984 4.210032 4.681551 4.229804 5.209820 35 H 4.551000 3.774216 4.071747 5.567071 4.933132 36 H 3.380581 2.959063 5.335419 4.155642 3.803339 37 H 4.574048 4.589829 4.289928 5.531755 5.540670 38 H 3.962582 2.851109 4.918154 5.012433 4.165156 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839241 2.167384 8.869594 3.400585 1.083204 42 H 3.335831 4.693598 7.095682 3.997778 5.204835 43 H 7.568031 8.282259 2.213722 8.915173 9.545094 44 H 5.408742 4.672483 8.125406 5.877649 5.188096 45 H 9.249405 9.498260 2.735434 10.614252 10.840249 46 H 7.331044 6.551335 2.673530 8.582165 7.912594 47 H 11.258028 11.134450 4.655151 12.619838 12.511571 48 H 9.762362 8.771816 4.633909 10.984361 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838237 0.000000 23 C 4.756486 8.826322 0.000000 24 C 7.935191 2.536643 9.768461 0.000000 25 C 2.091578 7.702560 5.217705 8.163427 0.000000 26 C 9.018924 3.022459 11.072256 1.401382 9.328753 27 C 8.101191 3.766799 9.714272 1.400870 7.981386 28 C 10.095377 4.404268 12.175054 2.421977 10.203068 29 C 9.282081 4.948112 10.949108 2.422060 8.982934 30 C 10.213349 5.202954 12.118632 2.791746 10.045096 31 C 11.475754 6.616688 13.395647 4.229677 11.164134 32 H 4.769703 4.230428 4.838901 5.697233 5.924830 33 H 3.245651 3.817512 6.102002 4.693270 3.888715 34 H 2.642699 4.445458 5.187964 5.972847 4.134719 35 H 6.321396 4.870232 5.693607 4.863811 6.510947 36 H 5.984402 5.798429 4.302189 6.375506 6.461836 37 H 6.875091 4.677668 5.930528 5.330737 7.535811 38 H 3.770805 5.622403 5.056710 5.623465 3.250876 39 H 4.680248 7.217220 3.372224 7.354258 4.237610 40 H 4.581649 8.524824 2.163075 9.987069 5.829760 41 H 5.641575 9.388890 2.141564 9.781128 5.299657 42 H 1.081186 6.862527 4.882256 8.274465 3.152496 43 H 7.558046 1.079927 9.796975 2.941676 8.488643 44 H 3.135929 8.551831 5.751154 8.775399 1.080509 45 H 9.163315 2.726801 11.317337 2.162019 9.695042 46 H 7.455967 4.031235 8.803516 2.146726 7.219799 47 H 10.969729 5.068012 13.169671 3.406306 11.139738 48 H 9.611380 5.890369 11.100874 3.406729 9.087281 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805472 6.152678 8.075683 7.531700 8.391816 33 H 5.793244 4.972764 6.892827 6.217115 7.073959 34 H 7.003600 6.440651 8.236066 7.761957 8.569104 35 H 6.184247 4.662822 7.124728 5.846204 6.978719 36 H 7.651244 6.349702 8.708966 7.585289 8.679100 37 H 6.461427 5.534569 7.555073 6.775331 7.690680 38 H 6.962302 5.267883 7.825216 6.357906 7.561300 39 H 8.745052 6.945653 9.631567 8.025275 9.311008 40 H 11.157979 10.231115 12.393773 11.563099 12.578299 41 H 11.162391 9.422329 12.094466 10.502113 11.793587 42 H 9.288445 8.601786 10.444498 9.837355 10.692756 43 H 2.915972 4.304294 4.246650 5.302447 5.276825 44 H 9.947446 8.449371 10.720953 9.341985 10.443061 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399621 3.328942 0.000000 34 H 9.947816 2.561955 1.782522 0.000000 35 H 8.227298 3.061646 4.270108 4.699878 0.000000 36 H 9.963692 2.502274 4.748160 4.521658 1.777465 37 H 9.003278 2.488041 4.909278 4.831444 1.774747 38 H 8.741817 4.038728 2.568322 3.507204 3.450934 39 H 10.468000 4.301450 4.513823 4.670691 3.444673 40 H 13.943338 4.520776 6.127508 4.696195 6.453140 41 H 12.943784 5.786142 6.577151 6.217228 5.484375 42 H 12.001850 4.678405 3.636343 2.534594 6.707241 43 H 6.618874 5.166485 4.632374 5.207296 5.932832 44 H 11.474001 6.864976 4.778354 5.186518 7.124874 45 H 4.587329 6.825725 5.997446 7.007449 6.639683 46 H 4.600625 5.592865 4.469425 5.940906 3.822416 47 H 2.674412 8.950995 7.787381 9.076035 8.139457 48 H 2.673186 8.068159 6.702913 8.301903 6.074550 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801384 0.000000 39 H 3.096285 4.633121 2.389498 0.000000 40 H 4.974711 6.200472 5.988231 4.955803 0.000000 41 H 4.460775 6.230385 4.724363 2.501723 4.297704 42 H 6.205031 6.991428 4.582136 5.346078 4.212820 43 H 6.842650 5.654774 6.600745 8.272178 9.365792 44 H 7.148666 8.296918 3.767895 4.598413 6.605085 45 H 7.950948 6.661196 7.482223 9.248843 11.196937 46 H 5.533684 4.945272 4.346772 5.923827 9.469200 47 H 9.689221 8.460599 8.859411 10.691146 13.301581 48 H 7.840808 7.199041 6.450539 8.003924 11.903154 41 42 43 44 45 41 H 0.000000 42 H 6.127697 0.000000 43 H 10.431286 7.513825 0.000000 44 H 5.502433 4.168940 9.341226 0.000000 45 H 11.600560 9.311100 2.266855 10.393039 0.000000 46 H 8.400485 8.023886 4.774209 7.656161 4.295454 47 H 13.147584 11.272065 4.702540 11.668126 2.461194 48 H 10.446481 10.257130 6.322336 9.331853 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617342 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303655621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2777. 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 2777. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3199 624. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000798 -0.000003179 -0.000001924 2 9 0.000000498 -0.000002414 -0.000000143 3 9 -0.000000363 0.000001269 0.000000639 4 8 -0.000000313 0.000001418 0.000000672 5 7 -0.000000041 -0.000001142 0.000003165 6 7 0.000000172 -0.000000215 -0.000001586 7 7 -0.000000267 0.000000210 0.000004047 8 7 -0.000000099 -0.000001270 0.000005336 9 7 -0.000000523 0.000002726 -0.000001152 10 6 -0.000000074 0.000000007 0.000000313 11 6 0.000000161 -0.000000463 -0.000001571 12 6 0.000000197 -0.000001364 0.000001455 13 6 -0.000000191 0.000000312 0.000000391 14 6 -0.000000059 0.000001029 -0.000002740 15 6 0.000000299 -0.000001015 -0.000001700 16 6 0.000000281 -0.000000835 0.000000093 17 6 -0.000000382 0.000001928 0.000000776 18 6 0.000000356 -0.000001140 -0.000001643 19 6 0.000000086 -0.000000605 0.000000232 20 6 -0.000000499 0.000002263 0.000000739 21 6 0.000000296 -0.000002044 0.000003871 22 6 0.000000679 -0.000002723 -0.000001964 23 6 -0.000000216 0.000000962 0.000000690 24 6 0.000000143 -0.000000319 -0.000001618 25 6 -0.000000353 0.000000132 0.000005223 26 6 0.000000383 -0.000001118 -0.000002035 27 6 -0.000000201 0.000001332 -0.000001089 28 6 0.000000182 -0.000000375 -0.000001912 29 6 -0.000000409 0.000002128 -0.000000949 30 6 -0.000000201 0.000001255 -0.000001338 31 6 -0.000000296 0.000002132 -0.000001285 32 1 0.000000432 -0.000001444 -0.000001910 33 1 0.000000209 -0.000001430 0.000001609 34 1 0.000000478 -0.000002582 0.000001015 35 1 -0.000000270 0.000002001 -0.000002399 36 1 -0.000000134 0.000001480 -0.000002676 37 1 0.000000116 0.000000651 -0.000004021 38 1 -0.000000427 0.000001540 0.000001879 39 1 -0.000000662 0.000002902 0.000000842 40 1 0.000000336 -0.000001600 0.000000109 41 1 -0.000000801 0.000003478 0.000001003 42 1 0.000000430 -0.000003127 0.000003440 43 1 0.000000897 -0.000003739 -0.000002102 44 1 -0.000000608 0.000001047 0.000006225 45 1 0.000000651 -0.000002404 -0.000002450 46 1 -0.000000359 0.000001968 -0.000000766 47 1 0.000000339 -0.000001006 -0.000002235 48 1 -0.000000668 0.000003382 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000033 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 18 43 DE= 2.09D-11 DEPred=-6.26D-12 R=-3.34D+00 Trust test=-3.34D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00099 0.00230 0.00295 0.00459 0.00570 Eigenvalues --- 0.00766 0.00932 0.01289 0.01440 0.01486 Eigenvalues --- 0.01555 0.01821 0.01883 0.02090 0.02102 Eigenvalues --- 0.02147 0.02153 0.02175 0.02187 0.02191 Eigenvalues --- 0.02198 0.02206 0.02214 0.02222 0.02235 Eigenvalues --- 0.02270 0.02272 0.02279 0.02288 0.02309 Eigenvalues --- 0.02478 0.02503 0.02544 0.02806 0.04050 Eigenvalues --- 0.04876 0.05041 0.05269 0.05638 0.05686 Eigenvalues --- 0.05714 0.05819 0.06725 0.06954 0.07059 Eigenvalues --- 0.07766 0.08444 0.08761 0.09231 0.12276 Eigenvalues --- 0.14229 0.15027 0.15372 0.15960 0.15977 Eigenvalues --- 0.15993 0.16000 0.16004 0.16007 0.16010 Eigenvalues --- 0.16020 0.16051 0.16088 0.16256 0.17212 Eigenvalues --- 0.17483 0.19579 0.20370 0.21208 0.22089 Eigenvalues --- 0.22489 0.22747 0.22984 0.23613 0.24071 Eigenvalues --- 0.24259 0.24368 0.24730 0.24918 0.25002 Eigenvalues --- 0.25337 0.25841 0.25957 0.26933 0.27801 Eigenvalues --- 0.28341 0.28757 0.29568 0.30666 0.31580 Eigenvalues --- 0.32541 0.33663 0.33937 0.34069 0.34559 Eigenvalues --- 0.34572 0.34630 0.34822 0.34942 0.35161 Eigenvalues --- 0.35469 0.35495 0.35528 0.35615 0.35665 Eigenvalues --- 0.35669 0.35738 0.35913 0.36149 0.36381 Eigenvalues --- 0.37008 0.39898 0.40628 0.41978 0.42491 Eigenvalues --- 0.42919 0.43446 0.44112 0.45988 0.46043 Eigenvalues --- 0.46546 0.46773 0.47282 0.47467 0.47685 Eigenvalues --- 0.48101 0.49035 0.49507 0.50286 0.52436 Eigenvalues --- 0.52890 0.53312 0.54980 0.56573 0.60287 Eigenvalues --- 0.63229 0.65785 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.34613607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47950 0.52050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00405 D25 3.13233 0.00000 -0.00000 0.00000 -0.00000 3.13233 D26 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D27 -3.13323 0.00000 0.00000 -0.00000 0.00000 -3.13323 D28 -0.00732 0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92925 0.00000 -0.00000 0.00000 -0.00000 -0.92925 D31 1.22418 -0.00000 -0.00000 0.00000 -0.00000 1.22418 D32 -3.00951 0.00000 -0.00000 0.00000 -0.00000 -3.00951 D33 -2.99533 -0.00000 -0.00000 0.00000 -0.00000 -2.99533 D34 -0.84190 -0.00000 -0.00000 0.00000 -0.00000 -0.84190 D35 1.20759 -0.00000 -0.00000 0.00000 -0.00000 1.20759 D36 1.16470 0.00000 -0.00000 0.00000 -0.00000 1.16469 D37 -2.96506 -0.00000 -0.00000 0.00000 -0.00000 -2.96506 D38 -0.91556 0.00000 -0.00000 0.00000 -0.00000 -0.91557 D39 1.29046 0.00000 0.00000 -0.00000 -0.00000 1.29046 D40 -0.78996 0.00000 0.00000 -0.00000 -0.00000 -0.78996 D41 -2.90126 -0.00000 -0.00000 -0.00000 -0.00000 -2.90126 D42 -2.94496 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00403 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13698 -0.00000 -0.00000 0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13967 0.00000 0.00000 -0.00000 0.00000 -3.13967 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12667 -0.00000 0.00000 0.00000 0.00000 -3.12667 D87 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95734 0.00000 0.00001 0.00000 0.00001 -2.95733 D90 0.18432 0.00000 0.00001 0.00000 0.00001 0.18432 D91 0.19237 0.00000 0.00001 0.00000 0.00001 0.19238 D92 -2.94915 0.00000 0.00001 0.00000 0.00001 -2.94915 D93 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D94 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 -0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 -0.00000 0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 -0.00000 0.00000 -0.00000 -3.13350 D102 0.02102 0.00000 0.00000 0.00000 0.00000 0.02102 D103 0.00803 -0.00000 -0.00000 0.00000 0.00000 0.00803 D104 -3.12064 0.00000 0.00000 0.00000 0.00000 -3.12064 D105 3.13521 0.00000 0.00000 -0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 -0.00000 0.00000 -0.00349 D107 -0.00632 -0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 -0.00000 -0.00000 -0.00000 3.12441 D112 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 -0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13413 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 Item Value Threshold Converged? 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=-3.524802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550210 2.613105 2 9 0 -3.555644 -0.925070 1.740152 3 9 0 -6.938562 -0.986895 -1.491888 4 8 0 -0.783424 0.307293 -1.221392 5 7 0 -2.204366 2.004696 0.784798 6 7 0 1.569346 -1.036722 0.238604 7 7 0 -1.995112 2.742742 -0.324920 8 7 0 -3.830435 3.466170 0.764870 9 7 0 8.697233 0.779542 -1.731516 10 6 0 -1.506737 -0.179287 -0.116399 11 6 0 -0.867491 -1.537578 0.291257 12 6 0 -1.388228 0.834168 1.047356 13 6 0 -2.976244 -0.397449 -0.489808 14 6 0 -0.783591 -2.491024 -0.903367 15 6 0 0.498884 -1.349170 0.899713 16 6 0 -3.934664 -0.764749 0.452941 17 6 0 -3.420149 -0.237123 -1.803065 18 6 0 2.669325 -0.932460 1.066498 19 6 0 -5.270033 -0.968946 0.152478 20 6 0 -4.751850 -0.432977 -2.158336 21 6 0 -3.307314 2.438460 1.413082 22 6 0 2.416519 -1.173434 2.389558 23 6 0 -5.651660 -0.795624 -1.169335 24 6 0 3.974136 -0.574151 0.479257 25 6 0 -2.994030 3.608056 -0.292379 26 6 0 5.158273 -0.666199 1.223042 27 6 0 4.034640 -0.132369 -0.848751 28 6 0 6.375583 -0.316891 0.660475 29 6 0 5.247489 0.217948 -1.422722 30 6 0 6.421313 0.127346 -0.666637 31 6 0 7.682003 0.488594 -1.256386 32 1 0 -1.519269 -1.969136 1.058037 33 1 0 -0.343981 1.144543 1.132560 34 1 0 -1.719503 0.407355 1.993883 35 1 0 -0.125529 -2.073257 -1.665990 36 1 0 -1.773742 -2.651098 -1.336028 37 1 0 -0.383469 -3.455168 -0.582700 38 1 0 -1.026872 1.242035 -1.341391 39 1 0 -2.694943 0.040120 -2.559028 40 1 0 -5.980309 -1.249805 0.919828 41 1 0 -5.093306 -0.309536 -3.178876 42 1 0 -3.675444 1.985352 2.323102 43 1 0 3.095856 -1.143134 3.228501 44 1 0 -3.115521 4.364848 -1.053960 45 1 0 5.135481 -1.024393 2.246425 46 1 0 3.117858 -0.065273 -1.422390 47 1 0 7.289718 -0.391326 1.238475 48 1 0 5.291203 0.562003 -2.449956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531023 4.239654 6.295540 0.000000 5 N 4.975603 3.364844 6.045290 2.987482 0.000000 6 N 2.561240 5.341595 8.682257 3.077904 4.877444 7 N 5.885740 4.489168 6.301564 2.864134 1.349064 8 N 7.045228 4.506625 5.880748 4.817470 2.186414 9 N 9.345178 12.848780 15.737084 9.506108 11.255118 10 C 3.802549 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569847 2.876208 6.369477 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826785 14 C 3.953188 4.138197 6.363366 2.816331 5.007993 15 C 1.744521 4.162378 7.820908 2.981153 4.309197 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219728 3.611927 3.610847 2.754461 3.633306 18 C 2.534987 6.261318 9.942827 4.323530 5.697290 19 C 6.536945 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592817 21 C 5.820448 3.388506 5.775627 4.225204 1.341412 22 C 1.715252 6.012499 10.130053 5.046895 5.833382 23 C 7.480778 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642681 11.096970 5.128696 6.702066 25 C 7.009170 4.999582 6.173470 4.079813 2.086778 26 C 4.698377 8.733084 12.401900 6.498208 7.844373 27 C 4.972931 8.058734 11.025198 4.852412 6.794168 28 C 6.073655 10.008239 13.503630 7.428486 8.889361 29 C 6.290338 9.423661 12.245663 6.034933 7.974694 30 C 6.755902 10.316970 13.431636 7.228303 8.946141 31 C 8.189584 11.715903 14.696716 8.467441 10.208099 32 H 2.789339 2.387923 6.069239 3.304451 4.041702 33 H 3.266255 3.868752 7.410753 2.536767 2.078902 34 H 3.217811 2.282794 6.429083 3.350262 2.061184 35 H 4.400584 4.968483 6.901298 2.509484 5.192073 36 H 4.818519 3.951864 5.428557 3.121851 5.134175 37 H 3.891703 4.675439 7.063161 3.837187 5.915727 38 H 5.159555 4.537282 6.319720 0.973349 2.547316 39 H 6.419036 4.489471 4.494647 2.348309 3.909143 40 H 6.954451 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423316 42 H 5.678128 2.970646 5.834068 4.872689 2.128573 43 H 2.451377 6.819471 11.090357 6.078988 6.631204 44 H 7.964966 5.998666 6.591553 4.682997 3.127547 45 H 4.424011 8.706424 12.639577 6.988031 8.073728 46 H 4.904940 7.434820 10.098802 3.924182 6.122296 47 H 6.774501 10.870070 14.500122 8.468449 9.802263 48 H 7.116496 9.901267 12.364633 6.202849 8.290269 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050577 2.253753 0.000000 9 N 7.614916 10.961701 13.053443 0.000000 10 C 3.213022 2.969890 4.411979 10.375401 0.000000 11 C 2.488333 4.469043 5.834453 10.047118 1.555562 12 C 3.591874 2.427778 3.601611 10.461436 1.547727 13 C 4.647757 3.294026 4.151073 11.798187 1.531822 14 C 2.992558 5.403211 6.895972 10.063223 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514893 4.082821 4.243682 12.912068 2.561590 17 C 5.450030 3.618735 4.525152 12.160167 2.551339 18 C 1.380665 6.099192 7.854032 6.862616 4.405226 19 C 6.840257 4.972892 4.702948 14.201801 3.854640 20 C 6.787294 4.587616 4.959585 13.510374 3.842477 21 C 6.102303 2.198889 1.322884 12.519969 3.526185 22 C 2.315814 6.493637 7.949212 7.761747 4.760261 23 C 7.360934 5.157850 5.022041 14.446034 4.320756 24 C 2.460670 6.876074 8.793014 5.387731 5.527268 25 C 6.533017 1.321992 1.355537 12.114339 4.072711 26 C 3.739893 8.073908 9.903700 4.831544 6.815684 27 C 2.842159 6.700639 8.798446 4.832249 5.589758 28 C 4.878119 8.966654 10.885093 3.509109 7.921707 29 C 4.226456 7.748227 9.886618 3.508771 6.890852 30 C 5.071104 8.820049 10.876364 2.595985 7.953035 31 C 6.475041 9.979748 12.061827 1.158054 9.283242 32 H 3.328725 4.933639 5.913543 10.941377 2.140798 33 H 3.036098 2.721162 4.204820 9.491032 2.159728 34 H 3.997861 3.302551 3.914442 11.069124 2.200615 35 H 2.752178 5.337383 7.093705 9.272749 2.809999 36 H 4.032606 5.492254 6.787100 11.025743 2.769231 37 H 3.215106 6.409207 7.848722 10.085221 3.494362 38 H 3.798614 2.054951 4.152478 9.742911 1.936758 39 H 5.212532 3.575636 4.906675 11.446099 2.725144 40 H 7.583321 5.776819 5.185209 15.052511 4.715148 41 H 7.523224 5.201949 5.603921 13.908986 4.717967 42 H 6.402022 3.226326 2.155210 13.075818 3.916646 43 H 3.358726 7.324260 8.676904 7.724886 5.770720 44 H 7.266062 2.101914 2.151016 12.363440 4.910842 45 H 4.092532 8.464542 10.136459 5.635980 7.100437 46 H 2.469920 5.935642 8.095306 5.651433 4.806817 47 H 5.842853 9.923439 11.779744 3.488965 8.902711 48 H 4.861738 7.896948 10.098197 3.487767 7.225441 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840424 4.494163 17 C 3.548722 3.660774 1.395492 3.583429 4.888811 18 C 3.670999 4.425504 5.880543 4.269909 2.216367 19 C 4.441281 4.372692 2.449614 4.853832 5.829522 20 C 4.723230 4.816230 2.436807 4.643015 6.145021 21 C 4.797927 2.527923 3.431177 6.002909 5.394147 22 C 3.914102 4.506448 6.162370 4.777039 2.434717 23 C 5.056886 5.074129 2.788933 5.161706 6.512800 24 C 4.940130 5.573244 7.019835 5.312439 3.585361 25 C 5.598245 3.473894 4.010406 6.515989 6.180260 26 C 6.159331 6.718530 8.317238 6.569425 4.720265 27 C 5.225429 5.825540 7.025069 5.364847 4.127869 28 C 7.354489 7.858205 9.422649 7.643705 5.971468 29 C 6.588821 7.107303 8.299327 6.631906 5.513512 30 C 7.537652 8.026600 9.413860 7.669586 6.301486 31 C 8.921570 9.364601 10.722451 8.981594 7.721615 32 H 1.094993 2.806386 2.643635 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189940 2.642582 34 H 2.721695 1.089874 2.897556 4.203640 3.033781 35 H 2.160619 4.172503 3.509745 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750310 39 H 3.735349 3.917145 2.133605 3.577872 4.908518 40 H 5.159343 5.044444 3.426075 5.645400 6.479986 41 H 5.604233 5.735564 3.423560 5.339520 6.999166 42 H 4.942068 2.860788 3.752210 6.229836 5.529022 43 H 4.948849 5.364152 7.159069 5.825740 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037809 45 H 6.334170 6.888454 8.583712 6.863498 4.839126 46 H 4.581187 5.216652 6.173988 4.623306 3.728214 47 H 8.291632 8.766134 10.410426 8.612464 6.866415 48 H 7.060595 7.544539 8.550638 6.972520 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634551 6.767539 0.000000 19 C 1.383902 2.789585 7.991882 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402350 4.185102 6.870476 4.129383 4.804879 22 C 6.652446 7.247169 1.368381 8.008085 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911140 7.745839 1.475048 9.258363 9.116998 25 C 4.534503 4.153210 7.384878 5.130988 4.785570 26 C 9.126022 9.106633 2.508039 10.487484 10.473713 27 C 8.099637 7.516353 2.484433 9.395704 8.888632 28 C 10.322056 10.101077 3.778905 11.674913 11.479501 29 C 9.423149 8.687905 3.763852 10.700852 10.047468 30 C 10.454451 9.913560 4.266656 11.771167 11.286218 31 C 11.808456 11.139269 5.704571 13.109712 12.500541 32 H 2.766013 3.846962 4.314984 3.986057 4.811905 33 H 4.123140 4.470985 3.660371 5.449164 5.722576 34 H 2.941984 4.210031 4.681556 4.229804 5.209819 35 H 4.550997 3.774214 4.071747 5.567068 4.933130 36 H 3.380578 2.959063 5.335419 4.155639 3.803338 37 H 4.574046 4.589829 4.289926 5.531753 5.540670 38 H 3.962583 2.851110 4.918154 5.012434 4.165156 39 H 3.355098 1.083637 6.547192 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335828 4.693594 7.095687 3.997774 5.204830 43 H 7.568033 8.282260 2.213722 8.915175 9.545095 44 H 5.408743 4.672482 8.125409 5.877650 5.188096 45 H 9.249407 9.498261 2.735434 10.614255 10.840250 46 H 7.331044 6.551334 2.673530 8.582164 7.912593 47 H 11.258031 11.134450 4.655150 12.619840 12.511572 48 H 9.762362 8.771815 4.633909 10.984361 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838241 0.000000 23 C 4.756484 8.826323 0.000000 24 C 7.935197 2.536643 9.768461 0.000000 25 C 2.091578 7.702562 5.217705 8.163431 0.000000 26 C 9.018935 3.022459 11.072257 1.401382 9.328762 27 C 8.101193 3.766799 9.714272 1.400870 7.981386 28 C 10.095388 4.404268 12.175054 2.421977 10.203077 29 C 9.282085 4.948111 10.949108 2.422059 8.982935 30 C 10.213356 5.202954 12.118632 2.791746 10.045102 31 C 11.475762 6.616688 13.395647 4.229677 11.164140 32 H 4.769702 4.230427 4.838902 5.697232 5.924830 33 H 3.245652 3.817515 6.102002 4.693276 3.888715 34 H 2.642699 4.445462 5.187963 5.972852 4.134719 35 H 6.321394 4.870232 5.693604 4.863811 6.510946 36 H 5.984400 5.798428 4.302187 6.375505 6.461835 37 H 6.875090 4.677666 5.930527 5.330734 7.535811 38 H 3.770804 5.622403 5.056710 5.623466 3.250875 39 H 4.680245 7.217220 3.372224 7.354258 4.237608 40 H 4.581648 8.524826 2.163075 9.987070 5.829762 41 H 5.641571 9.388890 2.141564 9.781127 5.299656 42 H 1.081186 6.862533 4.882251 8.274472 3.152496 43 H 7.558051 1.079927 9.796977 2.941676 8.488645 44 H 3.135929 8.551833 5.751155 8.775403 1.080509 45 H 9.163328 2.726802 11.317339 2.162019 9.695053 46 H 7.455964 4.031234 8.803516 2.146726 7.219795 47 H 10.969742 5.068012 13.169672 3.406306 11.139750 48 H 9.611381 5.890369 11.100874 3.406729 9.087280 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805471 6.152678 8.075683 7.531700 8.391816 33 H 5.793252 4.972767 6.892836 6.217119 7.073966 34 H 7.003608 6.440654 8.236074 7.761961 8.569110 35 H 6.184245 4.662824 7.124726 5.846206 6.978718 36 H 7.651241 6.349703 8.708963 7.585290 8.679099 37 H 6.461420 5.534569 7.555067 6.775330 7.690677 38 H 6.962305 5.267882 7.825219 6.357906 7.561302 39 H 8.745052 6.945652 9.631567 8.025274 9.311008 40 H 11.157981 10.231116 12.393775 11.563100 12.578300 41 H 11.162391 9.422328 12.094465 10.502112 11.793586 42 H 9.288456 8.601789 10.444510 9.837359 10.692765 43 H 2.915973 4.304293 4.246651 5.302446 5.276825 44 H 9.947454 8.449371 10.720962 9.341985 10.443066 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399628 3.328941 0.000000 34 H 9.947822 2.561954 1.782522 0.000000 35 H 8.227297 3.061646 4.270110 4.699879 0.000000 36 H 9.963690 2.502274 4.748161 4.521657 1.777465 37 H 9.003274 2.488042 4.909278 4.831444 1.774747 38 H 8.741820 4.038729 2.568322 3.507204 3.450934 39 H 10.468000 4.301451 4.513823 4.670690 3.444672 40 H 13.943339 4.520776 6.127508 4.696194 6.453137 41 H 12.943783 5.786143 6.577151 6.217228 5.484373 42 H 12.001859 4.678403 3.636344 2.534594 6.707239 43 H 6.618874 5.166485 4.632376 5.207300 5.932832 44 H 11.474008 6.864977 4.778354 5.186518 7.124873 45 H 4.587329 6.825723 5.997456 7.007459 6.639679 46 H 4.600625 5.592867 4.469424 5.940906 3.822421 47 H 2.674412 8.950993 7.787391 9.076045 8.139453 48 H 2.673186 8.068160 6.702915 8.301905 6.074552 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964130 4.801384 0.000000 39 H 3.096287 4.633122 2.389498 0.000000 40 H 4.974707 6.200470 5.988231 4.955803 0.000000 41 H 4.460775 6.230385 4.724363 2.501723 4.297704 42 H 6.205028 6.991426 4.582135 5.346074 4.212817 43 H 6.842650 5.654773 6.600744 8.272178 9.365795 44 H 7.148666 8.296917 3.767894 4.598411 6.605087 45 H 7.950943 6.661188 7.482226 9.248843 11.196939 46 H 5.533688 4.945276 4.346769 5.923825 9.469200 47 H 9.689217 8.460591 8.859415 10.691147 13.301583 48 H 7.840810 7.199042 6.450538 8.003923 11.903154 41 42 43 44 45 41 H 0.000000 42 H 6.127692 0.000000 43 H 10.431286 7.513832 0.000000 44 H 5.502432 4.168940 9.341227 0.000000 45 H 11.600560 9.311114 2.266857 10.393050 0.000000 46 H 8.400483 8.023884 4.774207 7.656156 4.295454 47 H 13.147584 11.272079 4.702541 11.668138 2.461194 48 H 10.446480 10.257132 6.322334 9.331851 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617342 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302282200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000824 -0.000003123 -0.000001938 2 9 0.000000496 -0.000002407 -0.000000154 3 9 -0.000000375 0.000001278 0.000000643 4 8 -0.000000324 0.000001432 0.000000673 5 7 -0.000000065 -0.000001114 0.000003172 6 7 0.000000236 -0.000000146 -0.000001634 7 7 -0.000000307 0.000000048 0.000004051 8 7 -0.000000101 -0.000001226 0.000005360 9 7 -0.000000498 0.000002765 -0.000001151 10 6 -0.000000126 -0.000000012 0.000000316 11 6 0.000000112 -0.000000433 -0.000001602 12 6 0.000000150 -0.000001335 0.000001458 13 6 -0.000000228 0.000000300 0.000000379 14 6 -0.000000055 0.000001019 -0.000002746 15 6 0.000000271 -0.000001143 -0.000001637 16 6 0.000000284 -0.000000825 0.000000033 17 6 -0.000000308 0.000001912 0.000000868 18 6 0.000000315 -0.000001142 -0.000001606 19 6 0.000000157 -0.000000595 0.000000303 20 6 -0.000000503 0.000002270 0.000000715 21 6 0.000000406 -0.000002099 0.000003865 22 6 0.000000682 -0.000002773 -0.000001968 23 6 -0.000000248 0.000000961 0.000000668 24 6 0.000000123 -0.000000312 -0.000001630 25 6 -0.000000373 0.000000219 0.000005230 26 6 0.000000429 -0.000001101 -0.000002007 27 6 -0.000000188 0.000001313 -0.000001133 28 6 0.000000193 -0.000000304 -0.000001962 29 6 -0.000000332 0.000002088 -0.000000932 30 6 -0.000000172 0.000001275 -0.000001358 31 6 -0.000000417 0.000002066 -0.000001235 32 1 0.000000443 -0.000001436 -0.000001914 33 1 0.000000210 -0.000001438 0.000001601 34 1 0.000000497 -0.000002577 0.000001009 35 1 -0.000000265 0.000002002 -0.000002397 36 1 -0.000000123 0.000001481 -0.000002672 37 1 0.000000117 0.000000649 -0.000004017 38 1 -0.000000418 0.000001532 0.000001867 39 1 -0.000000672 0.000002892 0.000000828 40 1 0.000000319 -0.000001593 0.000000098 41 1 -0.000000808 0.000003478 0.000000991 42 1 0.000000443 -0.000003099 0.000003441 43 1 0.000000888 -0.000003735 -0.000002107 44 1 -0.000000607 0.000001048 0.000006214 45 1 0.000000638 -0.000002376 -0.000002435 46 1 -0.000000364 0.000001933 -0.000000773 47 1 0.000000318 -0.000000970 -0.000002224 48 1 -0.000000675 0.000003352 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000046 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 DE= -2.00D-11 DEPred=-3.52D-12 R= 5.68D+00 Trust test= 5.68D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00064 0.00229 0.00397 0.00481 0.00550 Eigenvalues --- 0.00767 0.00934 0.01317 0.01444 0.01482 Eigenvalues --- 0.01544 0.01817 0.01862 0.02091 0.02101 Eigenvalues --- 0.02147 0.02151 0.02169 0.02187 0.02193 Eigenvalues --- 0.02198 0.02208 0.02215 0.02222 0.02234 Eigenvalues --- 0.02264 0.02273 0.02275 0.02285 0.02309 Eigenvalues --- 0.02493 0.02513 0.02536 0.02806 0.04049 Eigenvalues --- 0.04869 0.05041 0.05275 0.05638 0.05686 Eigenvalues --- 0.05716 0.05812 0.06738 0.07022 0.07064 Eigenvalues --- 0.07772 0.08465 0.08763 0.09234 0.12301 Eigenvalues --- 0.14329 0.15035 0.15356 0.15960 0.15978 Eigenvalues --- 0.15991 0.16000 0.16004 0.16007 0.16009 Eigenvalues --- 0.16020 0.16052 0.16089 0.16264 0.17210 Eigenvalues --- 0.17579 0.19658 0.20343 0.21105 0.22091 Eigenvalues --- 0.22489 0.22752 0.22987 0.23612 0.24100 Eigenvalues --- 0.24262 0.24461 0.24737 0.24919 0.25004 Eigenvalues --- 0.25345 0.25870 0.25970 0.26978 0.27835 Eigenvalues --- 0.28332 0.28736 0.29564 0.30702 0.31625 Eigenvalues --- 0.32548 0.33619 0.33966 0.34076 0.34564 Eigenvalues --- 0.34570 0.34638 0.34815 0.34942 0.35191 Eigenvalues --- 0.35470 0.35495 0.35537 0.35621 0.35670 Eigenvalues --- 0.35683 0.35745 0.35911 0.36150 0.36388 Eigenvalues --- 0.37064 0.39904 0.40789 0.41988 0.42530 Eigenvalues --- 0.42961 0.43431 0.44101 0.46045 0.46096 Eigenvalues --- 0.46550 0.46809 0.47332 0.47472 0.47698 Eigenvalues --- 0.48117 0.49185 0.49539 0.50415 0.52440 Eigenvalues --- 0.52888 0.53378 0.55025 0.56564 0.60286 Eigenvalues --- 0.63151 0.65862 1.29804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.54786682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52514 0.47486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 -0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 -0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 0.00000 1.95337 A26 1.91133 0.00000 -0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 0.00000 -0.00000 0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 -0.00000 0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.795671D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550215 2.613102 2 9 0 -3.555642 -0.925066 1.740153 3 9 0 -6.938566 -0.986891 -1.491882 4 8 0 -0.783425 0.307290 -1.221397 5 7 0 -2.204362 2.004695 0.784796 6 7 0 1.569346 -1.036725 0.238602 7 7 0 -1.995111 2.742740 -0.324924 8 7 0 -3.830427 3.466173 0.764875 9 7 0 8.697231 0.779551 -1.731509 10 6 0 -1.506737 -0.179289 -0.116402 11 6 0 -0.867492 -1.537581 0.291253 12 6 0 -1.388225 0.834166 1.047352 13 6 0 -2.976245 -0.397449 -0.489809 14 6 0 -0.783592 -2.491026 -0.903371 15 6 0 0.498883 -1.349174 0.899710 16 6 0 -3.934664 -0.764747 0.452943 17 6 0 -3.420152 -0.237126 -1.803065 18 6 0 2.669324 -0.932463 1.066498 19 6 0 -5.270033 -0.968943 0.152482 20 6 0 -4.751854 -0.432978 -2.158334 21 6 0 -3.307305 2.438462 1.413085 22 6 0 2.416517 -1.173437 2.389557 23 6 0 -5.651662 -0.795622 -1.169331 24 6 0 3.974134 -0.574152 0.479257 25 6 0 -2.994026 3.608056 -0.292378 26 6 0 5.158271 -0.666195 1.223045 27 6 0 4.034639 -0.132373 -0.848752 28 6 0 6.375580 -0.316884 0.660479 29 6 0 5.247489 0.217947 -1.422721 30 6 0 6.421312 0.127351 -0.666633 31 6 0 7.682002 0.488601 -1.256381 32 1 0 -1.519270 -1.969139 1.058033 33 1 0 -0.343976 1.144539 1.132553 34 1 0 -1.719497 0.407353 1.993880 35 1 0 -0.125529 -2.073259 -1.665994 36 1 0 -1.773742 -2.651099 -1.336033 37 1 0 -0.383471 -3.455171 -0.582705 38 1 0 -1.026873 1.242031 -1.341396 39 1 0 -2.694946 0.040115 -2.559030 40 1 0 -5.980309 -1.249799 0.919834 41 1 0 -5.093311 -0.309538 -3.178874 42 1 0 -3.675432 1.985357 2.323107 43 1 0 3.095853 -1.143137 3.228500 44 1 0 -3.115519 4.364847 -1.053960 45 1 0 5.135478 -1.024386 2.246429 46 1 0 3.117858 -0.065280 -1.422393 47 1 0 7.289714 -0.391315 1.238481 48 1 0 5.291204 0.562000 -2.449956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531024 4.239654 6.295540 0.000000 5 N 4.975601 3.364842 6.045290 2.987483 0.000000 6 N 2.561240 5.341593 8.682258 3.077905 4.877441 7 N 5.885740 4.489165 6.301562 2.864134 1.349064 8 N 7.045225 4.506624 5.880753 4.817472 2.186414 9 N 9.345178 12.848776 15.737086 9.506108 11.255110 10 C 3.802549 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351438 2.387200 3.818183 12 C 3.569846 2.876207 6.369477 2.406368 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826785 14 C 3.953189 4.138201 6.363369 2.816329 5.007993 15 C 1.744521 4.162376 7.820908 2.981154 4.309196 16 C 5.225497 1.351396 3.585403 3.725988 3.282359 17 C 6.219727 3.611926 3.610848 2.754460 3.633308 18 C 2.534987 6.261315 9.942827 4.323531 5.697285 19 C 6.536942 2.337041 2.342702 4.862712 4.317486 20 C 7.373944 4.107466 2.352166 4.144186 4.592818 21 C 5.820444 3.388505 5.775633 4.225205 1.341412 22 C 1.715252 6.012495 10.130051 5.046897 5.833378 23 C 7.480775 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642678 11.096971 5.128697 6.702060 25 C 7.009169 4.999579 6.173470 4.079815 2.086778 26 C 4.698377 8.733080 12.401900 6.498209 7.844366 27 C 4.972931 8.058731 11.025200 4.852413 6.794164 28 C 6.073655 10.008234 13.503631 7.428486 8.889353 29 C 6.290338 9.423659 12.245666 6.034934 7.974689 30 C 6.755902 10.316966 13.431638 7.228304 8.946134 31 C 8.189584 11.715899 14.696718 8.467441 10.208091 32 H 2.789339 2.387925 6.069237 3.304451 4.041703 33 H 3.266255 3.868751 7.410753 2.536766 2.078902 34 H 3.217807 2.282793 6.429084 3.350262 2.061184 35 H 4.400584 4.968486 6.901303 2.509484 5.192073 36 H 4.818519 3.951869 5.428561 3.121848 5.134176 37 H 3.891703 4.675442 7.063163 3.837186 5.915727 38 H 5.159557 4.537282 6.319719 0.973349 2.547317 39 H 6.419036 4.489470 4.494647 2.348309 3.909145 40 H 6.954447 2.580191 2.608400 5.832409 4.986757 41 H 8.326220 5.190388 2.590312 4.773605 5.423318 42 H 5.678122 2.970648 5.834076 4.872691 2.128573 43 H 2.451376 6.819465 11.090355 6.078990 6.631200 44 H 7.964965 5.998663 6.591552 4.682998 3.127547 45 H 4.424011 8.706419 12.639576 6.988032 8.073719 46 H 4.904940 7.434819 10.098805 3.924184 6.122295 47 H 6.774501 10.870065 14.500122 8.468449 9.802253 48 H 7.116496 9.901265 12.364636 6.202850 8.290265 6 7 8 9 10 6 N 0.000000 7 N 5.225635 0.000000 8 N 7.050574 2.253753 0.000000 9 N 7.614916 10.961696 13.053432 0.000000 10 C 3.213022 2.969889 4.411981 10.375400 0.000000 11 C 2.488334 4.469043 5.834454 10.047119 1.555562 12 C 3.591870 2.427778 3.601611 10.461428 1.547727 13 C 4.647757 3.294025 4.151076 11.798186 1.531822 14 C 2.992559 5.403210 6.895975 10.063225 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514892 4.082818 4.243683 12.912067 2.561590 17 C 5.450031 3.618734 4.525159 12.160169 2.551339 18 C 1.380665 6.099190 7.854027 6.862616 4.405225 19 C 6.840257 4.972888 4.702950 14.201800 3.854640 20 C 6.787295 4.587614 4.959592 13.510377 3.842477 21 C 6.102299 2.198889 1.322884 12.519958 3.526187 22 C 2.315814 6.493636 7.949207 7.761747 4.760261 23 C 7.360935 5.157848 5.022046 14.446036 4.320756 24 C 2.460670 6.876072 8.793007 5.387731 5.527267 25 C 6.533015 1.321992 1.355537 12.114332 4.072711 26 C 3.739894 8.073903 9.903690 4.831544 6.815682 27 C 2.842158 6.700638 8.798442 4.832249 5.589758 28 C 4.878119 8.966649 10.885082 3.509109 7.921705 29 C 4.226456 7.748224 9.886612 3.508771 6.890851 30 C 5.071104 8.820045 10.876355 2.595985 7.953033 31 C 6.475041 9.979743 12.061817 1.158054 9.283241 32 H 3.328725 4.933639 5.913544 10.941378 2.140798 33 H 3.036094 2.721163 4.204820 9.491023 2.159728 34 H 3.997856 3.302551 3.914442 11.069115 2.200615 35 H 2.752178 5.337382 7.093709 9.272751 2.809999 36 H 4.032606 5.492253 6.787104 11.025745 2.769230 37 H 3.215108 6.409206 7.848724 10.085226 3.494362 38 H 3.798615 2.054951 4.152481 9.742909 1.936758 39 H 5.212534 3.575637 4.906682 11.446102 2.725144 40 H 7.583321 5.776815 5.185210 15.052510 4.715148 41 H 7.523226 5.201948 5.603929 13.908991 4.717967 42 H 6.402018 3.226325 2.155210 13.075805 3.916648 43 H 3.358726 7.324259 8.676897 7.724886 5.770720 44 H 7.266062 2.101914 2.151016 12.363434 4.910842 45 H 4.092532 8.464537 10.136448 5.635980 7.100435 46 H 2.469919 5.935644 8.095305 5.651433 4.806817 47 H 5.842853 9.923432 11.779731 3.488965 8.902709 48 H 4.861738 7.896947 10.098193 3.487767 7.225440 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489914 0.000000 16 C 3.167170 3.064996 1.393648 3.840428 4.494162 17 C 3.548721 3.660775 1.395492 3.583429 4.888811 18 C 3.670999 4.425500 5.880542 4.269910 2.216367 19 C 4.441281 4.372692 2.449614 4.853836 5.829521 20 C 4.723229 4.816231 2.436807 4.643016 6.145021 21 C 4.797928 2.527923 3.431180 6.002912 5.394145 22 C 3.914102 4.506445 6.162368 4.777040 2.434717 23 C 5.056886 5.074130 2.788933 5.161709 6.512799 24 C 4.940130 5.573238 7.019835 5.312441 3.585361 25 C 5.598245 3.473894 4.010407 6.515990 6.180260 26 C 6.159331 6.718523 8.317237 6.569428 4.720265 27 C 5.225429 5.825535 7.025070 5.364847 4.127869 28 C 7.354490 7.858197 9.422648 7.643708 5.971468 29 C 6.588821 7.107297 8.299327 6.631907 5.513512 30 C 7.537652 8.026593 9.413860 7.669588 6.301486 31 C 8.921571 9.364594 10.722451 8.981596 7.721616 32 H 1.094993 2.806387 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642581 34 H 2.721695 1.089874 2.897556 4.203640 3.033778 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766533 3.750311 39 H 3.735348 3.917146 2.133605 3.577870 4.908518 40 H 5.159344 5.044443 3.426075 5.645404 6.479985 41 H 5.604232 5.735565 3.423560 5.339521 6.999166 42 H 4.942069 2.860788 3.752216 6.229840 5.529019 43 H 4.948849 5.364148 7.159067 5.825741 3.494276 44 H 6.457699 4.456991 4.797617 7.243173 7.037810 45 H 6.334171 6.888446 8.583711 6.863502 4.839127 46 H 4.581186 5.216649 6.173989 4.623304 3.728214 47 H 8.291633 8.766126 10.410425 8.612467 6.866415 48 H 7.060595 7.544535 8.550639 6.972520 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383901 2.789585 7.991880 0.000000 20 C 2.756200 1.392123 8.106966 2.428094 0.000000 21 C 3.402352 4.185108 6.870469 4.129386 4.804885 22 C 6.652443 7.247169 1.368381 8.008082 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745840 1.475048 9.258362 9.117000 25 C 4.534502 4.153213 7.384876 5.130987 4.785572 26 C 9.126020 9.106633 2.508040 10.487483 10.473714 27 C 8.099636 7.516355 2.484433 9.395704 8.888635 28 C 10.322054 10.101078 3.778905 11.674912 11.479503 29 C 9.423149 8.687908 3.763852 10.700852 10.047471 30 C 10.454450 9.913562 4.266657 11.771166 11.286220 31 C 11.808455 11.139271 5.704571 13.109712 12.500544 32 H 2.766012 3.846960 4.314984 3.986056 4.811903 33 H 4.123140 4.470985 3.660366 5.449163 5.722577 34 H 2.941984 4.210032 4.681549 4.229804 5.209820 35 H 4.551001 3.774217 4.071747 5.567073 4.933134 36 H 3.380583 2.959062 5.335420 4.155644 3.803339 37 H 4.574049 4.589828 4.289928 5.531756 5.540670 38 H 3.962582 2.851110 4.918155 5.012433 4.165156 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335834 4.693601 7.095679 3.997781 5.204839 43 H 7.568029 8.282259 2.213722 8.915171 9.545093 44 H 5.408742 4.672485 8.125407 5.877648 5.188098 45 H 9.249404 9.498261 2.735434 10.614252 10.840250 46 H 7.331044 6.551337 2.673530 8.582166 7.912596 47 H 11.258028 11.134451 4.655151 12.619838 12.511573 48 H 9.762362 8.771818 4.633909 10.984362 10.096437 21 22 23 24 25 21 C 0.000000 22 C 6.838234 0.000000 23 C 4.756489 8.826321 0.000000 24 C 7.935189 2.536643 9.768462 0.000000 25 C 2.091578 7.702560 5.217706 8.163427 0.000000 26 C 9.018924 3.022459 11.072257 1.401382 9.328755 27 C 8.101188 3.766799 9.714273 1.400870 7.981384 28 C 10.095376 4.404268 12.175055 2.421977 10.203069 29 C 9.282078 4.948112 10.949110 2.422059 8.982932 30 C 10.213346 5.202954 12.118634 2.791746 10.045096 31 C 11.475751 6.616688 13.395649 4.229677 11.164133 32 H 4.769704 4.230427 4.838900 5.697233 5.924831 33 H 3.245651 3.817512 6.102002 4.693269 3.888715 34 H 2.642699 4.445455 5.187964 5.972845 4.134719 35 H 6.321397 4.870232 5.693609 4.863811 6.510948 36 H 5.984404 5.798429 4.302191 6.375506 6.461836 37 H 6.875092 4.677668 5.930528 5.330737 7.535812 38 H 3.770806 5.622404 5.056710 5.623466 3.250877 39 H 4.680251 7.217220 3.372224 7.354260 4.237612 40 H 4.581650 8.524822 2.163075 9.987069 5.829760 41 H 5.641578 9.388890 2.141564 9.781130 5.299659 42 H 1.081186 6.862524 4.882259 8.274462 3.152496 43 H 7.558043 1.079927 9.796974 2.941676 8.488642 44 H 3.135929 8.551832 5.751154 8.775400 1.080509 45 H 9.163316 2.726802 11.317338 2.162019 9.695045 46 H 7.455963 4.031234 8.803518 2.146726 7.219796 47 H 10.969728 5.068012 13.169672 3.406306 11.139740 48 H 9.611376 5.890369 11.100876 3.406729 9.087279 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805472 6.152678 8.075683 7.531700 8.391816 33 H 5.793244 4.972761 6.892827 6.217112 7.073957 34 H 7.003598 6.440648 8.236065 7.761954 8.569102 35 H 6.184247 4.662824 7.124728 5.846206 6.978719 36 H 7.651244 6.349703 8.708966 7.585290 8.679101 37 H 6.461426 5.534570 7.555073 6.775332 7.690681 38 H 6.962305 5.267883 7.825218 6.357906 7.561301 39 H 8.745054 6.945655 9.631570 8.025278 9.311011 40 H 11.157978 10.231115 12.393772 11.563099 12.578299 41 H 11.162393 9.422332 12.094468 10.502116 11.793590 42 H 9.288442 8.601782 10.444496 9.837351 10.692753 43 H 2.915972 4.304294 4.246650 5.302447 5.276825 44 H 9.947449 8.449370 10.720955 9.341984 10.443062 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399619 3.328943 0.000000 34 H 9.947813 2.561956 1.782522 0.000000 35 H 8.227299 3.061646 4.270107 4.699878 0.000000 36 H 9.963692 2.502274 4.748160 4.521658 1.777465 37 H 9.003279 2.488041 4.909277 4.831444 1.774747 38 H 8.741818 4.038729 2.568322 3.507204 3.450933 39 H 10.468003 4.301449 4.513823 4.670691 3.444673 40 H 13.943338 4.520776 6.127508 4.696195 6.453142 41 H 12.943787 5.786141 6.577151 6.217229 5.484376 42 H 12.001846 4.678406 3.636342 2.534593 6.707242 43 H 6.618874 5.166485 4.632373 5.207293 5.932832 44 H 11.474002 6.864977 4.778354 5.186518 7.124875 45 H 4.587329 6.825724 5.997447 7.007449 6.639681 46 H 4.600625 5.592866 4.469420 5.940902 3.822418 47 H 2.674411 8.950994 7.787381 9.076034 8.139456 48 H 2.673186 8.068160 6.702908 8.301899 6.074552 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801384 0.000000 39 H 3.096283 4.633120 2.389498 0.000000 40 H 4.974713 6.200474 5.988230 4.955803 0.000000 41 H 4.460774 6.230385 4.724363 2.501723 4.297704 42 H 6.205034 6.991430 4.582137 5.346081 4.212822 43 H 6.842651 5.654775 6.600746 8.272179 9.365790 44 H 7.148666 8.296918 3.767896 4.598415 6.605084 45 H 7.950946 6.661194 7.482225 9.248845 11.196936 46 H 5.533686 4.945275 4.346771 5.923829 9.469200 47 H 9.689221 8.460597 8.859414 10.691149 13.301580 48 H 7.840810 7.199043 6.450538 8.003927 11.903155 41 42 43 44 45 41 H 0.000000 42 H 6.127701 0.000000 43 H 10.431286 7.513821 0.000000 44 H 5.502435 4.168940 9.341226 0.000000 45 H 11.600562 9.311098 2.266856 10.393043 0.000000 46 H 8.400487 8.023881 4.774208 7.656158 4.295454 47 H 13.147586 11.272063 4.702540 11.668129 2.461194 48 H 10.446485 10.257126 6.322335 9.331851 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617342 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303423295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3139 599. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000754 -0.000003160 -0.000001975 2 9 0.000000518 -0.000002431 -0.000000092 3 9 -0.000000293 0.000001271 0.000000659 4 8 -0.000000304 0.000001407 0.000000665 5 7 0.000000048 -0.000001150 0.000003093 6 7 0.000000079 -0.000000213 -0.000001505 7 7 -0.000000241 0.000000326 0.000003943 8 7 -0.000000087 -0.000001300 0.000005284 9 7 -0.000000543 0.000002716 -0.000001148 10 6 0.000000001 0.000000031 0.000000270 11 6 0.000000230 -0.000000455 -0.000001533 12 6 0.000000238 -0.000001423 0.000001469 13 6 -0.000000064 0.000000371 0.000000388 14 6 -0.000000040 0.000001031 -0.000002731 15 6 0.000000364 -0.000001045 -0.000001728 16 6 0.000000163 -0.000000875 0.000000223 17 6 -0.000000499 0.000001936 0.000000609 18 6 0.000000378 -0.000001120 -0.000001738 19 6 0.000000052 -0.000000619 0.000000217 20 6 -0.000000524 0.000002253 0.000000792 21 6 0.000000102 -0.000001969 0.000003940 22 6 0.000000689 -0.000002747 -0.000001956 23 6 -0.000000210 0.000000985 0.000000583 24 6 0.000000181 -0.000000307 -0.000001595 25 6 -0.000000314 0.000000070 0.000005289 26 6 0.000000310 -0.000001137 -0.000002048 27 6 -0.000000224 0.000001331 -0.000001044 28 6 0.000000162 -0.000000409 -0.000001826 29 6 -0.000000469 0.000002131 -0.000000996 30 6 -0.000000229 0.000001254 -0.000001355 31 6 -0.000000182 0.000002161 -0.000001328 32 1 0.000000399 -0.000001438 -0.000001897 33 1 0.000000198 -0.000001436 0.000001593 34 1 0.000000462 -0.000002598 0.000001063 35 1 -0.000000273 0.000002002 -0.000002395 36 1 -0.000000151 0.000001473 -0.000002685 37 1 0.000000107 0.000000666 -0.000004021 38 1 -0.000000450 0.000001538 0.000001899 39 1 -0.000000654 0.000002913 0.000000845 40 1 0.000000339 -0.000001603 0.000000108 41 1 -0.000000780 0.000003478 0.000001042 42 1 0.000000418 -0.000003156 0.000003472 43 1 0.000000919 -0.000003736 -0.000002071 44 1 -0.000000600 0.000001024 0.000006243 45 1 0.000000657 -0.000002394 -0.000002464 46 1 -0.000000349 0.000001970 -0.000000764 47 1 0.000000370 -0.000001007 -0.000002229 48 1 -0.000000658 0.000003390 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000048 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 45 DE= 1.86D-11 DEPred=-3.80D-12 R=-4.91D+00 Trust test=-4.91D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00095 0.00221 0.00281 0.00455 0.00585 Eigenvalues --- 0.00764 0.00934 0.01285 0.01450 0.01488 Eigenvalues --- 0.01562 0.01824 0.01910 0.02092 0.02104 Eigenvalues --- 0.02148 0.02153 0.02179 0.02187 0.02192 Eigenvalues --- 0.02199 0.02207 0.02214 0.02223 0.02236 Eigenvalues --- 0.02271 0.02272 0.02281 0.02286 0.02313 Eigenvalues --- 0.02472 0.02504 0.02567 0.02807 0.04049 Eigenvalues --- 0.04884 0.05049 0.05272 0.05636 0.05686 Eigenvalues --- 0.05715 0.05826 0.06727 0.06968 0.07120 Eigenvalues --- 0.07770 0.08431 0.08768 0.09231 0.12284 Eigenvalues --- 0.14225 0.15044 0.15354 0.15958 0.15978 Eigenvalues --- 0.15991 0.16000 0.16004 0.16007 0.16009 Eigenvalues --- 0.16021 0.16053 0.16089 0.16255 0.17220 Eigenvalues --- 0.17465 0.19607 0.20396 0.21220 0.22080 Eigenvalues --- 0.22488 0.22746 0.22986 0.23619 0.24060 Eigenvalues --- 0.24253 0.24348 0.24742 0.24918 0.25004 Eigenvalues --- 0.25329 0.25878 0.25958 0.26905 0.27816 Eigenvalues --- 0.28345 0.28716 0.29585 0.30687 0.31615 Eigenvalues --- 0.32525 0.33707 0.33953 0.34068 0.34560 Eigenvalues --- 0.34572 0.34633 0.34830 0.34956 0.35151 Eigenvalues --- 0.35467 0.35495 0.35526 0.35611 0.35670 Eigenvalues --- 0.35685 0.35733 0.35911 0.36154 0.36386 Eigenvalues --- 0.36992 0.39972 0.40574 0.41975 0.42530 Eigenvalues --- 0.42966 0.43458 0.44155 0.45928 0.46055 Eigenvalues --- 0.46553 0.46770 0.47282 0.47470 0.47685 Eigenvalues --- 0.48096 0.48998 0.49533 0.50287 0.52423 Eigenvalues --- 0.52889 0.53317 0.55013 0.56568 0.60349 Eigenvalues --- 0.63171 0.65804 1.29854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.86595581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47627 0.52373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 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-3.13882 0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.120574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550207 2.613105 2 9 0 -3.555643 -0.925071 1.740151 3 9 0 -6.938562 -0.986895 -1.491889 4 8 0 -0.783424 0.307295 -1.221392 5 7 0 -2.204367 2.004696 0.784799 6 7 0 1.569347 -1.036722 0.238603 7 7 0 -1.995113 2.742743 -0.324918 8 7 0 -3.830438 3.466168 0.764872 9 7 0 8.697234 0.779539 -1.731516 10 6 0 -1.506737 -0.179286 -0.116398 11 6 0 -0.867490 -1.537577 0.291256 12 6 0 -1.388229 0.834168 1.047357 13 6 0 -2.976244 -0.397448 -0.489808 14 6 0 -0.783590 -2.491022 -0.903368 15 6 0 0.498884 -1.349169 0.899713 16 6 0 -3.934664 -0.764749 0.452941 17 6 0 -3.420149 -0.237122 -1.803065 18 6 0 2.669326 -0.932460 1.066498 19 6 0 -5.270033 -0.968947 0.152478 20 6 0 -4.751850 -0.432976 -2.158337 21 6 0 -3.307315 2.438458 1.413083 22 6 0 2.416519 -1.173432 2.389558 23 6 0 -5.651660 -0.795624 -1.169335 24 6 0 3.974136 -0.574151 0.479257 25 6 0 -2.994031 3.608056 -0.292376 26 6 0 5.158273 -0.666196 1.223043 27 6 0 4.034641 -0.132373 -0.848753 28 6 0 6.375583 -0.316889 0.660476 29 6 0 5.247490 0.217943 -1.422723 30 6 0 6.421314 0.127345 -0.666637 31 6 0 7.682004 0.488591 -1.256386 32 1 0 -1.519268 -1.969136 1.058036 33 1 0 -0.343981 1.144543 1.132560 34 1 0 -1.719503 0.407354 1.993884 35 1 0 -0.125529 -2.073254 -1.665991 36 1 0 -1.773741 -2.651097 -1.336028 37 1 0 -0.383467 -3.455166 -0.582702 38 1 0 -1.026872 1.242036 -1.341390 39 1 0 -2.694943 0.040122 -2.559028 40 1 0 -5.980308 -1.249807 0.919828 41 1 0 -5.093306 -0.309534 -3.178876 42 1 0 -3.675446 1.985349 2.323102 43 1 0 3.095856 -1.143132 3.228501 44 1 0 -3.115523 4.364848 -1.053958 45 1 0 5.135480 -1.024387 2.246427 46 1 0 3.117859 -0.065279 -1.422393 47 1 0 7.289717 -0.391321 1.238477 48 1 0 5.291205 0.561995 -2.449959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531022 4.239654 6.295540 0.000000 5 N 4.975600 3.364844 6.045290 2.987482 0.000000 6 N 2.561240 5.341595 8.682258 3.077904 4.877444 7 N 5.885738 4.489168 6.301564 2.864134 1.349064 8 N 7.045226 4.506624 5.880746 4.817470 2.186414 9 N 9.345178 12.848781 15.737084 9.506109 11.255121 10 C 3.802548 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569845 2.876208 6.369477 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826785 14 C 3.953189 4.138197 6.363366 2.816331 5.007993 15 C 1.744521 4.162378 7.820908 2.981153 4.309197 16 C 5.225499 1.351396 3.585403 3.725988 3.282359 17 C 6.219727 3.611926 3.610848 2.754461 3.633306 18 C 2.534987 6.261318 9.942827 4.323530 5.697290 19 C 6.536945 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592816 21 C 5.820445 3.388505 5.775626 4.225203 1.341412 22 C 1.715252 6.012498 10.130053 5.046895 5.833381 23 C 7.480777 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642681 11.096970 5.128696 6.702067 25 C 7.009168 4.999581 6.173469 4.079813 2.086778 26 C 4.698377 8.733084 12.401900 6.498208 7.844373 27 C 4.972931 8.058735 11.025199 4.852413 6.794172 28 C 6.073655 10.008239 13.503631 7.428486 8.889362 29 C 6.290338 9.423662 12.245664 6.034935 7.974698 30 C 6.755902 10.316970 13.431636 7.228304 8.946143 31 C 8.189584 11.715904 14.696717 8.467442 10.208102 32 H 2.789339 2.387923 6.069239 3.304451 4.041702 33 H 3.266252 3.868752 7.410753 2.536767 2.078902 34 H 3.217809 2.282794 6.429084 3.350262 2.061184 35 H 4.400585 4.968482 6.901298 2.509484 5.192073 36 H 4.818520 3.951863 5.428558 3.121851 5.134175 37 H 3.891704 4.675439 7.063162 3.837187 5.915727 38 H 5.159554 4.537282 6.319720 0.973349 2.547317 39 H 6.419036 4.489471 4.494647 2.348310 3.909143 40 H 6.954450 2.580191 2.608400 5.832409 4.986758 41 H 8.326221 5.190388 2.590311 4.773605 5.423316 42 H 5.678126 2.970645 5.834065 4.872689 2.128573 43 H 2.451376 6.819470 11.090357 6.078988 6.631203 44 H 7.964963 5.998666 6.591553 4.682997 3.127547 45 H 4.424012 8.706423 12.639577 6.988031 8.073726 46 H 4.904940 7.434821 10.098803 3.924184 6.122302 47 H 6.774501 10.870070 14.500122 8.468449 9.802263 48 H 7.116496 9.901268 12.364634 6.202851 8.290274 6 7 8 9 10 6 N 0.000000 7 N 5.225637 0.000000 8 N 7.050577 2.253753 0.000000 9 N 7.614916 10.961705 13.053447 0.000000 10 C 3.213023 2.969890 4.411978 10.375403 0.000000 11 C 2.488334 4.469043 5.834452 10.047118 1.555562 12 C 3.591875 2.427778 3.601611 10.461438 1.547727 13 C 4.647758 3.294026 4.151071 11.798187 1.531822 14 C 2.992558 5.403211 6.895971 10.063221 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514893 4.082821 4.243680 12.912069 2.561590 17 C 5.450031 3.618735 4.525151 12.160168 2.551339 18 C 1.380665 6.099192 7.854033 6.862616 4.405226 19 C 6.840257 4.972892 4.702946 14.201802 3.854640 20 C 6.787294 4.587616 4.959583 13.510375 3.842477 21 C 6.102303 2.198889 1.322884 12.519973 3.526184 22 C 2.315814 6.493636 7.949212 7.761748 4.760261 23 C 7.360934 5.157850 5.022039 14.446035 4.320756 24 C 2.460670 6.876076 8.793016 5.387731 5.527268 25 C 6.533017 1.321992 1.355537 12.114343 4.072710 26 C 3.739894 8.073908 9.903700 4.831544 6.815684 27 C 2.842158 6.700644 8.798451 4.832249 5.589760 28 C 4.878119 8.966655 10.885094 3.509109 7.921707 29 C 4.226456 7.748231 9.886623 3.508771 6.890854 30 C 5.071104 8.820052 10.876367 2.595985 7.953036 31 C 6.475041 9.979751 12.061831 1.158054 9.283243 32 H 3.328725 4.933640 5.913542 10.941377 2.140798 33 H 3.036099 2.721162 4.204821 9.491034 2.159728 34 H 3.997861 3.302551 3.914442 11.069125 2.200615 35 H 2.752178 5.337383 7.093704 9.272749 2.809998 36 H 4.032606 5.492255 6.787099 11.025742 2.769231 37 H 3.215105 6.409207 7.848721 10.085218 3.494362 38 H 3.798614 2.054951 4.152478 9.742913 1.936758 39 H 5.212533 3.575636 4.906674 11.446100 2.725144 40 H 7.583321 5.776818 5.185207 15.052512 4.715148 41 H 7.523225 5.201949 5.603919 13.908987 4.717967 42 H 6.402023 3.226326 2.155210 13.075822 3.916645 43 H 3.358726 7.324259 8.676903 7.724887 5.770720 44 H 7.266063 2.101914 2.151016 12.363444 4.910841 45 H 4.092532 8.464540 10.136458 5.635980 7.100436 46 H 2.469919 5.935649 8.095312 5.651433 4.806819 47 H 5.842853 9.923439 11.779744 3.488965 8.902711 48 H 4.861737 7.896954 10.098204 3.487767 7.225443 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507547 2.889629 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840424 4.494163 17 C 3.548722 3.660774 1.395492 3.583429 4.888811 18 C 3.670999 4.425504 5.880543 4.269909 2.216367 19 C 4.441281 4.372692 2.449614 4.853832 5.829522 20 C 4.723230 4.816230 2.436807 4.643015 6.145021 21 C 4.797926 2.527923 3.431175 6.002908 5.394147 22 C 3.914102 4.506448 6.162369 4.777039 2.434717 23 C 5.056886 5.074129 2.788933 5.161706 6.512800 24 C 4.940130 5.573245 7.019836 5.312439 3.585361 25 C 5.598245 3.473894 4.010406 6.515989 6.180260 26 C 6.159331 6.718530 8.317239 6.569426 4.720265 27 C 5.225429 5.825543 7.025070 5.364845 4.127869 28 C 7.354490 7.858205 9.422649 7.643705 5.971468 29 C 6.588821 7.107306 8.299328 6.631904 5.513512 30 C 7.537652 8.026601 9.413861 7.669585 6.301485 31 C 8.921570 9.364603 10.722452 8.981593 7.721616 32 H 1.094993 2.806386 2.643635 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189940 2.642582 34 H 2.721695 1.089874 2.897556 4.203640 3.033781 35 H 2.160619 4.172502 3.509745 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750309 39 H 3.735349 3.917145 2.133605 3.577872 4.908518 40 H 5.159343 5.044443 3.426075 5.645400 6.479985 41 H 5.604233 5.735564 3.423560 5.339520 6.999166 42 H 4.942067 2.860788 3.752209 6.229835 5.529022 43 H 4.948849 5.364151 7.159069 5.825740 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037809 45 H 6.334171 6.888452 8.583712 6.863500 4.839127 46 H 4.581186 5.216656 6.173990 4.623303 3.728214 47 H 8.291633 8.766134 10.410426 8.612464 6.866415 48 H 7.060594 7.544543 8.550640 6.972517 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634551 6.767539 0.000000 19 C 1.383902 2.789585 7.991882 0.000000 20 C 2.756200 1.392123 8.106966 2.428094 0.000000 21 C 3.402348 4.185100 6.870476 4.129381 4.804878 22 C 6.652446 7.247169 1.368381 8.008085 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911140 7.745840 1.475048 9.258364 9.116999 25 C 4.534502 4.153210 7.384879 5.130987 4.785569 26 C 9.126022 9.106633 2.508039 10.487484 10.473713 27 C 8.099637 7.516354 2.484433 9.395705 8.888633 28 C 10.322056 10.101077 3.778905 11.674913 11.479501 29 C 9.423150 8.687906 3.763852 10.700853 10.047469 30 C 10.454452 9.913561 4.266657 11.771167 11.286218 31 C 11.808457 11.139270 5.704571 13.109713 12.500542 32 H 2.766013 3.846962 4.314984 3.986057 4.811905 33 H 4.123140 4.470985 3.660372 5.449164 5.722576 34 H 2.941984 4.210031 4.681555 4.229804 5.209819 35 H 4.550997 3.774214 4.071747 5.567068 4.933129 36 H 3.380578 2.959064 5.335419 4.155639 3.803339 37 H 4.574047 4.589829 4.289925 5.531754 5.540671 38 H 3.962583 2.851110 4.918154 5.012434 4.165157 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335826 4.693592 7.095688 3.997772 5.204828 43 H 7.568032 8.282259 2.213722 8.915175 9.545094 44 H 5.408743 4.672482 8.125409 5.877650 5.188096 45 H 9.249407 9.498261 2.735434 10.614254 10.840250 46 H 7.331045 6.551335 2.673530 8.582165 7.912594 47 H 11.258031 11.134451 4.655150 12.619840 12.511572 48 H 9.762364 8.771816 4.633909 10.984362 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838240 0.000000 23 C 4.756482 8.826322 0.000000 24 C 7.935199 2.536643 9.768462 0.000000 25 C 2.091578 7.702562 5.217705 8.163432 0.000000 26 C 9.018935 3.022459 11.072257 1.401382 9.328762 27 C 8.101197 3.766799 9.714272 1.400870 7.981391 28 C 10.095389 4.404268 12.175055 2.421977 10.203078 29 C 9.282089 4.948112 10.949109 2.422059 8.982941 30 C 10.213359 5.202954 12.118633 2.791747 10.045106 31 C 11.475766 6.616688 13.395648 4.229677 11.164144 32 H 4.769702 4.230427 4.838902 5.697232 5.924830 33 H 3.245652 3.817514 6.102002 4.693277 3.888715 34 H 2.642699 4.445461 5.187964 5.972853 4.134719 35 H 6.321393 4.870233 5.693604 4.863810 6.510945 36 H 5.984399 5.798428 4.302188 6.375504 6.461835 37 H 6.875089 4.677666 5.930527 5.330732 7.535811 38 H 3.770804 5.622402 5.056710 5.623467 3.250875 39 H 4.680244 7.217220 3.372224 7.354258 4.237608 40 H 4.581647 8.524826 2.163075 9.987070 5.829761 41 H 5.641570 9.388890 2.141564 9.781128 5.299655 42 H 1.081186 6.862533 4.882249 8.274473 3.152496 43 H 7.558050 1.079927 9.796976 2.941676 8.488644 44 H 3.135929 8.551832 5.751154 8.775405 1.080509 45 H 9.163327 2.726802 11.317339 2.162019 9.695051 46 H 7.455970 4.031234 8.803517 2.146726 7.219802 47 H 10.969742 5.068012 13.169672 3.406306 11.139749 48 H 9.611387 5.890369 11.100875 3.406729 9.087287 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805471 6.152678 8.075683 7.531700 8.391816 33 H 5.793252 4.972770 6.892836 6.217122 7.073968 34 H 7.003607 6.440657 8.236074 7.761963 8.569112 35 H 6.184246 4.662822 7.124726 5.846204 6.978717 36 H 7.651242 6.349701 8.708963 7.585288 8.679098 37 H 6.461420 5.534565 7.555067 6.775326 7.690674 38 H 6.962305 5.267885 7.825220 6.357909 7.561303 39 H 8.745053 6.945653 9.631568 8.025276 9.311009 40 H 11.157981 10.231116 12.393775 11.563100 12.578301 41 H 11.162391 9.422329 12.094465 10.502113 11.793586 42 H 9.288456 8.601793 10.444511 9.837363 10.692767 43 H 2.915972 4.304294 4.246651 5.302447 5.276825 44 H 9.947454 8.449376 10.720962 9.341991 10.443070 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399630 3.328941 0.000000 34 H 9.947824 2.561954 1.782522 0.000000 35 H 8.227296 3.061646 4.270109 4.699879 0.000000 36 H 9.963690 2.502274 4.748161 4.521657 1.777465 37 H 9.003272 2.488042 4.909278 4.831444 1.774747 38 H 8.741821 4.038729 2.568322 3.507204 3.450933 39 H 10.468000 4.301451 4.513823 4.670690 3.444671 40 H 13.943340 4.520776 6.127508 4.696194 6.453136 41 H 12.943784 5.786143 6.577151 6.217228 5.484372 42 H 12.001862 4.678402 3.636345 2.534594 6.707238 43 H 6.618874 5.166485 4.632375 5.207299 5.932832 44 H 11.474012 6.864977 4.778354 5.186518 7.124873 45 H 4.587329 6.825723 5.997454 7.007457 6.639681 46 H 4.600625 5.592866 4.469429 5.940909 3.822417 47 H 2.674412 8.950993 7.787390 9.076044 8.139454 48 H 2.673186 8.068160 6.702919 8.301908 6.074550 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964131 4.801384 0.000000 39 H 3.096288 4.633122 2.389498 0.000000 40 H 4.974707 6.200471 5.988231 4.955803 0.000000 41 H 4.460776 6.230386 4.724363 2.501723 4.297704 42 H 6.205027 6.991426 4.582135 5.346073 4.212814 43 H 6.842650 5.654773 6.600744 8.272178 9.365794 44 H 7.148667 8.296917 3.767895 4.598411 6.605087 45 H 7.950944 6.661189 7.482225 9.248843 11.196939 46 H 5.533685 4.945271 4.346773 5.923826 9.469201 47 H 9.689218 8.460591 8.859415 10.691147 13.301583 48 H 7.840808 7.199037 6.450542 8.003925 11.903155 41 42 43 44 45 41 H 0.000000 42 H 6.127690 0.000000 43 H 10.431286 7.513831 0.000000 44 H 5.502432 4.168940 9.341227 0.000000 45 H 11.600560 9.311112 2.266856 10.393048 0.000000 46 H 8.400484 8.023890 4.774208 7.656163 4.295454 47 H 13.147584 11.272079 4.702541 11.668137 2.461193 48 H 10.446481 10.257138 6.322335 9.331859 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617342 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302699238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000795 -0.000003214 -0.000001980 2 9 0.000000512 -0.000002399 -0.000000121 3 9 -0.000000308 0.000001286 0.000000675 4 8 -0.000000363 0.000001406 0.000000662 5 7 0.000000009 -0.000001158 0.000003106 6 7 0.000000184 -0.000000228 -0.000001569 7 7 -0.000000300 0.000000143 0.000003901 8 7 0.000000011 -0.000001160 0.000005356 9 7 -0.000000526 0.000002765 -0.000001130 10 6 0.000000003 -0.000000006 0.000000293 11 6 0.000000161 -0.000000434 -0.000001554 12 6 0.000000171 -0.000001395 0.000001470 13 6 -0.000000095 0.000000352 0.000000372 14 6 -0.000000041 0.000001019 -0.000002750 15 6 0.000000318 -0.000001057 -0.000001653 16 6 0.000000161 -0.000000879 0.000000178 17 6 -0.000000436 0.000001911 0.000000689 18 6 0.000000323 -0.000001128 -0.000001731 19 6 0.000000116 -0.000000589 0.000000272 20 6 -0.000000513 0.000002253 0.000000786 21 6 0.000000211 -0.000001999 0.000003952 22 6 0.000000703 -0.000002724 -0.000001941 23 6 -0.000000241 0.000000981 0.000000564 24 6 0.000000180 -0.000000310 -0.000001617 25 6 -0.000000431 0.000000107 0.000005288 26 6 0.000000311 -0.000001152 -0.000002034 27 6 -0.000000237 0.000001302 -0.000001026 28 6 0.000000184 -0.000000396 -0.000001756 29 6 -0.000000507 0.000002133 -0.000001034 30 6 -0.000000262 0.000001262 -0.000001330 31 6 -0.000000140 0.000002136 -0.000001371 32 1 0.000000426 -0.000001431 -0.000001923 33 1 0.000000200 -0.000001427 0.000001591 34 1 0.000000478 -0.000002585 0.000001037 35 1 -0.000000269 0.000002003 -0.000002387 36 1 -0.000000143 0.000001481 -0.000002681 37 1 0.000000107 0.000000662 -0.000004011 38 1 -0.000000430 0.000001544 0.000001883 39 1 -0.000000653 0.000002886 0.000000836 40 1 0.000000323 -0.000001586 0.000000100 41 1 -0.000000789 0.000003470 0.000001022 42 1 0.000000452 -0.000003117 0.000003475 43 1 0.000000903 -0.000003724 -0.000002082 44 1 -0.000000591 0.000001020 0.000006224 45 1 0.000000653 -0.000002381 -0.000002476 46 1 -0.000000345 0.000001953 -0.000000765 47 1 0.000000371 -0.000000981 -0.000002239 48 1 -0.000000648 0.000003387 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000047 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 46 DE= 1.09D-11 DEPred=-4.12D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00096 0.00232 0.00382 0.00474 0.00565 Eigenvalues --- 0.00757 0.00933 0.01295 0.01443 0.01478 Eigenvalues --- 0.01553 0.01826 0.01884 0.02094 0.02103 Eigenvalues --- 0.02147 0.02151 0.02171 0.02187 0.02193 Eigenvalues --- 0.02197 0.02209 0.02215 0.02222 0.02236 Eigenvalues --- 0.02263 0.02273 0.02279 0.02284 0.02311 Eigenvalues --- 0.02478 0.02506 0.02561 0.02804 0.04049 Eigenvalues --- 0.04868 0.05025 0.05272 0.05637 0.05678 Eigenvalues --- 0.05715 0.05816 0.06722 0.06919 0.07021 Eigenvalues --- 0.07750 0.08467 0.08732 0.09230 0.12237 Eigenvalues --- 0.14253 0.14982 0.15241 0.15957 0.15979 Eigenvalues --- 0.15991 0.16000 0.16004 0.16007 0.16010 Eigenvalues --- 0.16020 0.16043 0.16091 0.16269 0.17209 Eigenvalues --- 0.17562 0.19604 0.20345 0.20896 0.22081 Eigenvalues --- 0.22478 0.22747 0.22959 0.23613 0.24088 Eigenvalues --- 0.24254 0.24428 0.24812 0.24914 0.25005 Eigenvalues --- 0.25347 0.25892 0.25963 0.26934 0.27835 Eigenvalues --- 0.28234 0.28699 0.29560 0.30697 0.31599 Eigenvalues --- 0.32516 0.33608 0.33963 0.34067 0.34560 Eigenvalues --- 0.34570 0.34635 0.34805 0.34945 0.35180 Eigenvalues --- 0.35470 0.35495 0.35537 0.35618 0.35666 Eigenvalues --- 0.35676 0.35741 0.35911 0.36152 0.36392 Eigenvalues --- 0.37054 0.39992 0.40758 0.41974 0.42519 Eigenvalues --- 0.42895 0.43394 0.44084 0.46047 0.46068 Eigenvalues --- 0.46535 0.46783 0.47313 0.47464 0.47687 Eigenvalues --- 0.48122 0.49184 0.49555 0.50355 0.52402 Eigenvalues --- 0.52890 0.53335 0.55026 0.56549 0.60294 Eigenvalues --- 0.63141 0.65845 1.29879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.27164501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.55256656D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 -0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 -0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13960 D30 -0.92925 0.00000 0.00000 0.00001 0.00001 -0.92923 D31 1.22418 0.00000 0.00000 0.00001 0.00001 1.22420 D32 -3.00951 0.00000 0.00000 0.00001 0.00001 -3.00949 D33 -2.99533 0.00000 0.00000 0.00001 0.00001 -2.99532 D34 -0.84190 0.00000 0.00000 0.00001 0.00001 -0.84189 D35 1.20759 0.00000 0.00000 0.00001 0.00001 1.20761 D36 1.16469 0.00000 0.00000 0.00001 0.00001 1.16471 D37 -2.96506 0.00000 0.00000 0.00001 0.00001 -2.96505 D38 -0.91557 0.00000 0.00000 0.00001 0.00001 -0.91555 D39 1.29046 -0.00000 0.00000 -0.00000 -0.00000 1.29046 D40 -0.78996 0.00000 0.00000 -0.00000 -0.00000 -0.78996 D41 -2.90126 0.00000 0.00000 0.00000 0.00000 -2.90126 D42 -2.94496 -0.00000 0.00000 0.00000 0.00000 -2.94496 D43 1.25780 -0.00000 0.00000 -0.00000 -0.00000 1.25780 D44 -0.85350 -0.00000 0.00000 0.00000 0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 -0.00000 -0.00000 -0.83213 D46 -2.91256 0.00000 0.00000 -0.00000 -0.00000 -2.91256 D47 1.25933 0.00000 0.00000 0.00000 0.00000 1.25933 D48 -3.04281 0.00000 0.00000 0.00000 0.00000 -3.04281 D49 0.09997 0.00000 0.00000 0.00001 0.00001 0.09998 D50 1.18203 0.00000 0.00000 0.00001 0.00001 1.18203 D51 -1.95838 0.00000 0.00000 0.00001 0.00001 -1.95837 D52 -0.93679 0.00000 0.00000 0.00001 0.00001 -0.93679 D53 2.20599 0.00000 0.00000 0.00001 0.00001 2.20600 D54 1.10601 -0.00000 0.00000 0.00001 0.00001 1.10602 D55 -0.99515 -0.00000 0.00000 0.00001 0.00001 -0.99515 D56 -3.08743 -0.00000 0.00000 0.00001 0.00001 -3.08742 D57 -1.06322 0.00000 0.00000 0.00001 0.00001 -1.06321 D58 3.11880 0.00000 0.00000 0.00001 0.00001 3.11881 D59 1.02653 0.00000 0.00000 0.00001 0.00001 1.02654 D60 -3.12899 0.00000 0.00000 0.00001 0.00001 -3.12898 D61 1.05303 0.00000 0.00000 0.00001 0.00001 1.05304 D62 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D63 1.86189 0.00000 0.00000 0.00001 0.00001 1.86191 D64 -1.28313 0.00000 0.00000 0.00001 0.00001 -1.28312 D65 -2.25656 0.00000 0.00000 0.00002 0.00002 -2.25655 D66 0.88160 0.00000 0.00000 0.00001 0.00001 0.88162 D67 -0.17300 0.00000 0.00000 0.00001 0.00001 -0.17298 D68 2.96516 0.00000 0.00000 0.00001 0.00001 2.96518 D69 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14040 D71 -3.13515 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D72 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D73 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D74 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D77 3.13594 -0.00000 0.00000 0.00000 0.00000 3.13594 D78 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12667 0.00000 0.00000 0.00001 0.00001 -3.12667 D87 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95734 -0.00000 0.00000 0.00006 0.00006 -2.95728 D90 0.18432 0.00000 0.00000 0.00006 0.00006 0.18438 D91 0.19238 0.00000 0.00000 0.00006 0.00006 0.19244 D92 -2.94915 0.00000 0.00000 0.00006 0.00006 -2.94909 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02102 0.00000 0.00000 0.00001 0.00001 0.02103 D103 0.00803 0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12064 -0.00000 0.00000 0.00001 0.00001 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 0.00000 0.00000 -0.00000 -0.00000 3.12441 D112 -0.01065 0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.270670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758153 -1.550237 2.613099 2 9 0 -3.555633 -0.925038 1.740166 3 9 0 -6.938580 -0.986890 -1.491844 4 8 0 -0.783431 0.307259 -1.221422 5 7 0 -2.204340 2.004697 0.784763 6 7 0 1.569341 -1.036733 0.238601 7 7 0 -1.995100 2.742723 -0.324971 8 7 0 -3.830383 3.466200 0.764855 9 7 0 8.697220 0.779608 -1.731478 10 6 0 -1.506737 -0.179302 -0.116415 11 6 0 -0.867496 -1.537593 0.291250 12 6 0 -1.388209 0.834166 1.047326 13 6 0 -2.976249 -0.397458 -0.489808 14 6 0 -0.783598 -2.491047 -0.903368 15 6 0 0.498878 -1.349187 0.899708 16 6 0 -3.934664 -0.764735 0.452956 17 6 0 -3.420164 -0.237152 -1.803063 18 6 0 2.669318 -0.932473 1.066498 19 6 0 -5.270036 -0.968927 0.152508 20 6 0 -4.751870 -0.433001 -2.158320 21 6 0 -3.307263 2.438490 1.413070 22 6 0 2.416511 -1.173454 2.389556 23 6 0 -5.651673 -0.795624 -1.169305 24 6 0 3.974127 -0.574151 0.479263 25 6 0 -2.994002 3.608054 -0.292417 26 6 0 5.158271 -0.666260 1.223031 27 6 0 4.034623 -0.132294 -0.848720 28 6 0 6.375580 -0.316935 0.660472 29 6 0 5.247471 0.218041 -1.422682 30 6 0 6.421302 0.127380 -0.666614 31 6 0 7.681992 0.488645 -1.256355 32 1 0 -1.519277 -1.969144 1.058032 33 1 0 -0.343958 1.144533 1.132515 34 1 0 -1.719476 0.407366 1.993862 35 1 0 -0.125527 -2.073290 -1.665989 36 1 0 -1.773748 -2.651114 -1.336034 37 1 0 -0.383487 -3.455193 -0.582693 38 1 0 -1.026874 1.242001 -1.341430 39 1 0 -2.694961 0.040072 -2.559038 40 1 0 -5.980308 -1.249767 0.919869 41 1 0 -5.093333 -0.309575 -3.178859 42 1 0 -3.675378 1.985404 2.323106 43 1 0 3.095847 -1.143152 3.228499 44 1 0 -3.115499 4.364836 -1.054008 45 1 0 5.135483 -1.024517 2.246392 46 1 0 3.117836 -0.065152 -1.422346 47 1 0 7.289720 -0.391416 1.238458 48 1 0 5.291180 0.562156 -2.449897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445405 0.000000 3 F 8.741145 4.679107 0.000000 4 O 4.531040 4.239654 6.295539 0.000000 5 N 4.975613 3.364838 6.045292 2.987483 0.000000 6 N 2.561240 5.341584 8.682260 3.077908 4.877423 7 N 5.885759 4.489156 6.301555 2.864131 1.349064 8 N 7.045233 4.506628 5.880781 4.817481 2.186414 9 N 9.345176 12.848756 15.737096 9.506104 11.255058 10 C 3.802556 2.863737 5.661177 1.407464 2.463458 11 C 2.834409 3.114588 6.351437 2.387200 3.818184 12 C 3.569858 2.876204 6.369478 2.406368 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826787 14 C 3.953183 4.138216 6.363380 2.816323 5.007994 15 C 1.744520 4.162370 7.820906 2.981162 4.309192 16 C 5.225491 1.351396 3.585403 3.725987 3.282357 17 C 6.219727 3.611926 3.610847 2.754460 3.633313 18 C 2.534987 6.261301 9.942826 4.323539 5.697270 19 C 6.536933 2.337041 2.342702 4.862711 4.317485 20 C 7.373941 4.107466 2.352166 4.144185 4.592823 21 C 5.820449 3.388511 5.775657 4.225213 1.341412 22 C 1.715252 6.012481 10.130045 5.046911 5.833376 23 C 7.480768 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642662 11.096972 5.128701 6.702033 25 C 7.009184 4.999575 6.173478 4.079819 2.086778 26 C 4.698377 8.733070 12.401901 6.498224 7.844369 27 C 4.972928 8.058707 11.025205 4.852398 6.794090 28 C 6.073654 10.008222 13.503635 7.428498 8.889344 29 C 6.290336 9.423634 12.245673 6.034919 7.974613 30 C 6.755900 10.316947 13.431644 7.228302 8.946090 31 C 8.189582 11.715880 14.696727 8.467438 10.208042 32 H 2.789337 2.387930 6.069229 3.304451 4.041708 33 H 3.266276 3.868749 7.410753 2.536767 2.078902 34 H 3.217811 2.282790 6.429085 3.350262 2.061184 35 H 4.400576 4.968500 6.901325 2.509480 5.192073 36 H 4.818516 3.951893 5.428574 3.121832 5.134176 37 H 3.891694 4.675453 7.063167 3.837183 5.915728 38 H 5.159575 4.537280 6.319719 0.973349 2.547317 39 H 6.419040 4.489470 4.494648 2.348308 3.909152 40 H 6.954435 2.580191 2.608399 5.832409 4.986754 41 H 8.326218 5.190388 2.590312 4.773605 5.423323 42 H 5.678120 2.970662 5.834112 4.872700 2.128573 43 H 2.451378 6.819450 11.090347 6.079005 6.631198 44 H 7.964982 5.998658 6.591556 4.683001 3.127547 45 H 4.424012 8.706415 12.639574 6.988055 8.073754 46 H 4.904936 7.434788 10.098809 3.924149 6.122186 47 H 6.774502 10.870057 14.500126 8.468466 9.802263 48 H 7.116493 9.901236 12.364645 6.202824 8.290162 6 7 8 9 10 6 N 0.000000 7 N 5.225623 0.000000 8 N 7.050558 2.253753 0.000000 9 N 7.614918 10.961651 13.053363 0.000000 10 C 3.213017 2.969886 4.411990 10.375388 0.000000 11 C 2.488334 4.469041 5.834462 10.047121 1.555562 12 C 3.591852 2.427778 3.601612 10.461386 1.547727 13 C 4.647756 3.294019 4.151094 11.798182 1.531823 14 C 2.992564 5.403205 6.895988 10.063243 2.546838 15 C 1.296372 4.946058 6.476777 8.869483 2.534488 16 C 5.514888 4.082810 4.243697 12.912058 2.561590 17 C 5.450034 3.618731 4.525186 12.160177 2.551339 18 C 1.380664 6.099184 7.854007 6.862616 4.405222 19 C 6.840255 4.972879 4.702969 14.201797 3.854640 20 C 6.787299 4.587610 4.959623 13.510390 3.842477 21 C 6.102280 2.198889 1.322885 12.519892 3.526196 22 C 2.315815 6.493644 7.949197 7.761744 4.760263 23 C 7.360936 5.157841 5.022073 14.446042 4.320756 24 C 2.460670 6.876054 8.792973 5.387731 5.527260 25 C 6.533003 1.321992 1.355537 12.114276 4.072715 26 C 3.739890 8.073921 9.903689 4.831544 6.815686 27 C 2.842164 6.700567 8.798358 4.832249 5.589736 28 C 4.878116 8.966654 10.885067 3.509109 7.921705 29 C 4.226460 7.748150 9.886521 3.508772 6.890830 30 C 5.071105 8.820009 10.876299 2.595985 7.953023 31 C 6.475042 9.979702 12.061753 1.158054 9.283229 32 H 3.328726 4.933639 5.913555 10.941381 2.140798 33 H 3.036069 2.721167 4.204816 9.490970 2.159727 34 H 3.997834 3.302551 3.914441 11.069069 2.200615 35 H 2.752179 5.337379 7.093723 9.272766 2.810001 36 H 4.032609 5.492242 6.787121 11.025760 2.769227 37 H 3.215121 6.409202 7.848736 10.085260 3.494362 38 H 3.798613 2.054949 4.152488 9.742893 1.936758 39 H 5.212539 3.575637 4.906710 11.446116 2.725144 40 H 7.583317 5.776805 5.185224 15.052503 4.715148 41 H 7.523232 5.201946 5.603963 13.909011 4.717967 42 H 6.401996 3.226325 2.155210 13.075732 3.916660 43 H 3.358726 7.324269 8.676885 7.724879 5.770722 44 H 7.266052 2.101913 2.151016 12.363380 4.910844 45 H 4.092523 8.464586 10.136481 5.635981 7.100446 46 H 2.469930 5.935530 8.095187 5.651434 4.806783 47 H 5.842849 9.923458 11.779736 3.488964 8.902714 48 H 4.861745 7.896839 10.098070 3.487767 7.225412 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059716 0.000000 15 C 1.507547 2.889623 3.861742 2.489914 0.000000 16 C 3.167172 3.064994 1.393648 3.840440 4.494159 17 C 3.548719 3.660776 1.395492 3.583430 4.888812 18 C 3.670999 4.425483 5.880540 4.269912 2.216366 19 C 4.441283 4.372691 2.449614 4.853849 5.829518 20 C 4.723227 4.816232 2.436807 4.643020 6.145021 21 C 4.797936 2.527923 3.431198 6.002925 5.394141 22 C 3.914102 4.506442 6.162367 4.777039 2.434717 23 C 5.056885 5.074130 2.788933 5.161719 6.512797 24 C 4.940130 5.573213 7.019832 5.312448 3.585361 25 C 5.598248 3.473894 4.010413 6.515994 6.180261 26 C 6.159327 6.718523 8.317240 6.569416 4.720262 27 C 5.225435 5.825474 7.025059 5.364882 4.127872 28 C 7.354487 7.858187 9.422650 7.643702 5.971466 29 C 6.588827 7.107236 8.299317 6.631941 5.513515 30 C 7.537653 8.026556 9.413856 7.669602 6.301486 31 C 8.921573 9.364554 10.722447 8.981613 7.721616 32 H 1.094993 2.806393 2.643629 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189933 2.642577 34 H 2.721695 1.089874 2.897556 4.203641 3.033768 35 H 2.160619 4.172498 3.509762 1.090490 2.738067 36 H 2.170086 4.239837 2.690924 1.092345 3.443600 37 H 2.162227 4.697342 4.010085 1.092016 2.722377 38 H 3.227567 2.450111 2.685730 3.766527 3.750317 39 H 3.735344 3.917148 2.133604 3.577864 4.908520 40 H 5.159346 5.044442 3.426075 5.645420 6.479980 41 H 5.604229 5.735567 3.423561 5.339522 6.999167 42 H 4.942080 2.860788 3.752240 6.229859 5.529012 43 H 4.948850 5.364146 7.159066 5.825740 3.494277 44 H 6.457701 4.456991 4.797620 7.243175 7.037812 45 H 6.334161 6.888470 8.583716 6.863470 4.839119 46 H 4.581198 5.216560 6.173972 4.623364 3.728220 47 H 8.291628 8.766130 10.410430 8.612452 6.866412 48 H 7.060604 7.544455 8.550625 6.972570 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634542 6.767543 0.000000 19 C 1.383901 2.789585 7.991874 0.000000 20 C 2.756200 1.392123 8.106969 2.428094 0.000000 21 C 3.402367 4.185131 6.870446 4.129405 4.804912 22 C 6.652435 7.247172 1.368381 8.008073 8.521569 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911131 7.745845 1.475048 9.258357 9.117005 25 C 4.534502 4.153225 7.384865 5.130989 4.785585 26 C 9.126016 9.106642 2.508039 10.487479 10.473721 27 C 8.099622 7.516357 2.484433 9.395696 8.888641 28 C 10.322050 10.101087 3.778905 11.674909 11.479512 29 C 9.423135 8.687910 3.763852 10.700845 10.047479 30 C 10.454441 9.913569 4.266656 11.771161 11.286230 31 C 11.808445 11.139278 5.704570 13.109708 12.500555 32 H 2.766010 3.846951 4.314984 3.986051 4.811893 33 H 4.123139 4.470986 3.660347 5.449163 5.722578 34 H 2.941983 4.210033 4.681526 4.229804 5.209822 35 H 4.551018 3.774231 4.071745 5.567093 4.933151 36 H 3.380602 2.959056 5.335421 4.155664 3.803340 37 H 4.574056 4.589825 4.289937 5.531763 5.540669 38 H 3.962581 2.851111 4.918159 5.012432 4.165157 39 H 3.355098 1.083637 6.547201 3.873186 2.148312 40 H 2.153584 3.872220 8.656686 1.082682 3.413417 41 H 3.839241 2.167384 8.869601 3.400585 1.083204 42 H 3.335859 4.693631 7.095649 3.997812 5.204873 43 H 7.568020 8.282262 2.213721 8.915160 9.545093 44 H 5.408740 4.672494 8.125401 5.877647 5.188107 45 H 9.249403 9.498270 2.735433 10.614249 10.840255 46 H 7.331025 6.551334 2.673530 8.582155 7.912600 47 H 11.258027 11.134462 4.655151 12.619837 12.511583 48 H 9.762346 8.771819 4.633909 10.984354 10.096445 21 22 23 24 25 21 C 0.000000 22 C 6.838221 0.000000 23 C 4.756513 8.826316 0.000000 24 C 7.935153 2.536642 9.768463 0.000000 25 C 2.091578 7.702562 5.217714 8.163404 0.000000 26 C 9.018917 3.022461 11.072258 1.401382 9.328768 27 C 8.101106 3.766794 9.714274 1.400870 7.981307 28 C 10.095356 4.404268 12.175058 2.421977 10.203068 29 C 9.281992 4.948106 10.949113 2.422059 8.982849 30 C 10.213290 5.202951 12.118637 2.791746 10.045052 31 C 11.475689 6.616685 13.395654 4.229677 11.164082 32 H 4.769716 4.230427 4.838892 5.697233 5.924835 33 H 3.245646 3.817513 6.102002 4.693237 3.888715 34 H 2.642698 4.445443 5.187965 5.972814 4.134718 35 H 6.321409 4.870227 5.693629 4.863814 6.510954 36 H 5.984423 5.798428 4.302203 6.375511 6.461838 37 H 6.875103 4.677668 5.930532 5.330755 7.535815 38 H 3.770812 5.622418 5.056709 5.623464 3.250881 39 H 4.680274 7.217228 3.372224 7.354269 4.237628 40 H 4.581665 8.524810 2.163075 9.987060 5.829759 41 H 5.641606 9.388893 2.141564 9.781140 5.299675 42 H 1.081185 6.862501 4.882294 8.274419 3.152496 43 H 7.558027 1.079927 9.796968 2.941673 8.488644 44 H 3.135930 8.551838 5.751158 8.775381 1.080509 45 H 9.163341 2.726809 11.317337 2.162018 9.695092 46 H 7.455851 4.031227 8.803518 2.146726 7.219678 47 H 10.969727 5.068015 13.169676 3.406306 11.139761 48 H 9.611263 5.890363 11.100880 3.406729 9.087159 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152685 8.075680 7.531707 8.391818 33 H 5.793245 4.972681 6.892815 6.217033 7.073910 34 H 7.003589 6.440588 8.236047 7.761893 8.569060 35 H 6.184230 4.662858 7.124717 5.846239 6.978730 36 H 7.651231 6.349733 8.708959 7.585320 8.679112 37 H 6.461413 5.534629 7.555071 6.775390 7.690710 38 H 6.962323 5.267847 7.825230 6.357870 7.561289 39 H 8.745067 6.945661 9.631584 8.025286 9.311023 40 H 11.157972 10.231105 12.393766 11.563090 12.578291 41 H 11.162403 9.422344 12.094482 10.502132 11.793605 42 H 9.288425 8.601700 10.444466 9.837263 10.692690 43 H 2.915977 4.304283 4.246651 5.302436 5.276818 44 H 9.947467 8.449294 10.720960 9.341900 10.443021 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399568 3.328950 0.000000 34 H 9.947769 2.561964 1.782522 0.000000 35 H 8.227312 3.061646 4.270096 4.699876 0.000000 36 H 9.963706 2.502276 4.748154 4.521664 1.777465 37 H 9.003311 2.488039 4.909274 4.831445 1.774748 38 H 8.741804 4.038729 2.568322 3.507204 3.450930 39 H 10.468015 4.301439 4.513825 4.670692 3.444680 40 H 13.943330 4.520773 6.127506 4.696194 6.453163 41 H 12.943805 5.786130 6.577153 6.217230 5.484393 42 H 12.001778 4.678423 3.636335 2.534592 6.707259 43 H 6.618867 5.166485 4.632376 5.207281 5.932827 44 H 11.473953 6.864980 4.778355 5.186517 7.124880 45 H 4.587330 6.825713 5.997480 7.007462 6.639645 46 H 4.600626 5.592878 4.469303 5.940820 3.822485 47 H 2.674411 8.950989 7.787387 9.076029 8.139435 48 H 2.673186 8.068170 6.702807 8.301823 6.074604 36 37 38 39 40 36 H 0.000000 37 H 1.773948 0.000000 38 H 3.964114 4.801381 0.000000 39 H 3.096265 4.633112 2.389502 0.000000 40 H 4.974738 6.200484 5.988229 4.955803 0.000000 41 H 4.460769 6.230381 4.724365 2.501723 4.297704 42 H 6.205063 6.991446 4.582144 5.346108 4.212851 43 H 6.842651 5.654775 6.600761 8.272186 9.365775 44 H 7.148664 8.296920 3.767899 4.598429 6.605080 45 H 7.950916 6.661151 7.482260 9.248857 11.196929 46 H 5.533737 4.945367 4.346703 5.923829 9.469188 47 H 9.689205 8.460580 8.859436 10.691165 13.301575 48 H 7.840855 7.199124 6.450481 8.003933 11.903144 41 42 43 44 45 41 H 0.000000 42 H 6.127736 0.000000 43 H 10.431288 7.513793 0.000000 44 H 5.502448 4.168940 9.341232 0.000000 45 H 11.600568 9.311111 2.266875 10.393097 0.000000 46 H 8.400499 8.023774 4.774194 7.656039 4.295453 47 H 13.147600 11.272050 4.702546 11.668158 2.461196 48 H 10.446503 10.257015 6.322321 9.331728 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617345 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305586824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000723 -0.000003011 -0.000001961 2 9 0.000000566 -0.000002447 -0.000000095 3 9 -0.000000361 0.000001269 0.000000635 4 8 -0.000000148 0.000001453 0.000000650 5 7 0.000000143 -0.000001150 0.000003198 6 7 -0.000000077 -0.000000026 -0.000001422 7 7 -0.000000466 0.000000394 0.000004004 8 7 -0.000000157 -0.000001422 0.000005298 9 7 -0.000000611 0.000002699 -0.000001119 10 6 -0.000000174 0.000000074 0.000000253 11 6 0.000000320 -0.000000404 -0.000001538 12 6 0.000000329 -0.000001546 0.000001501 13 6 -0.000000067 0.000000322 0.000000427 14 6 -0.000000047 0.000001045 -0.000002666 15 6 0.000000424 -0.000001210 -0.000001844 16 6 0.000000223 -0.000000841 0.000000169 17 6 -0.000000480 0.000001896 0.000000610 18 6 0.000000566 -0.000001120 -0.000001613 19 6 -0.000000044 -0.000000616 0.000000142 20 6 -0.000000531 0.000002245 0.000000732 21 6 0.000000095 -0.000001891 0.000003887 22 6 0.000000631 -0.000002846 -0.000002084 23 6 -0.000000133 0.000000987 0.000000713 24 6 0.000000122 -0.000000321 -0.000001578 25 6 -0.000000054 0.000000083 0.000005143 26 6 0.000000324 -0.000001079 -0.000002115 27 6 -0.000000119 0.000001340 -0.000001094 28 6 0.000000123 -0.000000341 -0.000001999 29 6 -0.000000377 0.000002087 -0.000000942 30 6 -0.000000224 0.000001253 -0.000001351 31 6 -0.000000275 0.000002137 -0.000001270 32 1 0.000000339 -0.000001424 -0.000001813 33 1 0.000000230 -0.000001461 0.000001592 34 1 0.000000471 -0.000002587 0.000001071 35 1 -0.000000279 0.000001987 -0.000002419 36 1 -0.000000166 0.000001463 -0.000002702 37 1 0.000000104 0.000000641 -0.000004043 38 1 -0.000000522 0.000001512 0.000001889 39 1 -0.000000672 0.000002939 0.000000838 40 1 0.000000351 -0.000001602 0.000000124 41 1 -0.000000769 0.000003486 0.000001035 42 1 0.000000422 -0.000003181 0.000003486 43 1 0.000000906 -0.000003771 -0.000002051 44 1 -0.000000654 0.000001058 0.000006263 45 1 0.000000676 -0.000002394 -0.000002388 46 1 -0.000000349 0.000001957 -0.000000800 47 1 0.000000340 -0.000001006 -0.000002188 48 1 -0.000000676 0.000003369 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000051 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 DE= 2.27D-12 DEPred=-2.27D-11 R=-1.00D-01 Trust test=-1.00D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00112 0.00244 0.00295 0.00456 0.00568 Eigenvalues --- 0.00772 0.00937 0.01293 0.01444 0.01485 Eigenvalues --- 0.01551 0.01827 0.01911 0.02091 0.02104 Eigenvalues --- 0.02148 0.02152 0.02183 0.02188 0.02194 Eigenvalues --- 0.02198 0.02209 0.02214 0.02227 0.02237 Eigenvalues --- 0.02263 0.02273 0.02282 0.02289 0.02323 Eigenvalues --- 0.02476 0.02503 0.02583 0.02810 0.04052 Eigenvalues --- 0.04887 0.05067 0.05276 0.05636 0.05680 Eigenvalues --- 0.05715 0.05817 0.06730 0.06989 0.07176 Eigenvalues --- 0.07766 0.08448 0.08728 0.09232 0.12309 Eigenvalues --- 0.14400 0.15069 0.15247 0.15951 0.15977 Eigenvalues --- 0.15990 0.16000 0.16004 0.16006 0.16009 Eigenvalues --- 0.16019 0.16043 0.16091 0.16265 0.17212 Eigenvalues --- 0.17473 0.19747 0.20360 0.21068 0.22070 Eigenvalues --- 0.22501 0.22743 0.23097 0.23667 0.24072 Eigenvalues --- 0.24265 0.24321 0.24768 0.24917 0.25007 Eigenvalues --- 0.25334 0.25936 0.25969 0.26864 0.27826 Eigenvalues --- 0.28364 0.28713 0.29585 0.30741 0.31668 Eigenvalues --- 0.32513 0.33682 0.33968 0.34065 0.34563 Eigenvalues --- 0.34570 0.34640 0.34824 0.34945 0.35169 Eigenvalues --- 0.35470 0.35495 0.35541 0.35618 0.35673 Eigenvalues --- 0.35685 0.35739 0.35914 0.36159 0.36390 Eigenvalues --- 0.37051 0.39999 0.40626 0.41984 0.42594 Eigenvalues --- 0.43010 0.43458 0.44196 0.46023 0.46088 Eigenvalues --- 0.46553 0.46789 0.47324 0.47476 0.47683 Eigenvalues --- 0.48133 0.49194 0.49616 0.50328 0.52391 Eigenvalues --- 0.52895 0.53276 0.55024 0.56565 0.60501 Eigenvalues --- 0.63269 0.65803 1.29994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.88624310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58149 0.41851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 0.00000 1.88191 A21 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 -0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 -0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 -0.00000 -0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 -0.00000 0.00000 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-3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.295652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758155 -1.550224 2.613102 2 9 0 -3.555635 -0.925050 1.740161 3 9 0 -6.938573 -0.986890 -1.491859 4 8 0 -0.783427 0.307273 -1.221410 5 7 0 -2.204350 2.004697 0.784777 6 7 0 1.569343 -1.036727 0.238603 7 7 0 -1.995104 2.742731 -0.324951 8 7 0 -3.830409 3.466182 0.764855 9 7 0 8.697226 0.779582 -1.731493 10 6 0 -1.506736 -0.179295 -0.116408 11 6 0 -0.867494 -1.537586 0.291253 12 6 0 -1.388215 0.834168 1.047338 13 6 0 -2.976246 -0.397454 -0.489808 14 6 0 -0.783596 -2.491038 -0.903366 15 6 0 0.498881 -1.349180 0.899711 16 6 0 -3.934663 -0.764739 0.452951 17 6 0 -3.420158 -0.237140 -1.803063 18 6 0 2.669321 -0.932468 1.066499 19 6 0 -5.270034 -0.968933 0.152498 20 6 0 -4.751862 -0.432991 -2.158326 21 6 0 -3.307286 2.438475 1.413071 22 6 0 2.416515 -1.173447 2.389557 23 6 0 -5.651668 -0.795623 -1.169315 24 6 0 3.974131 -0.574151 0.479261 25 6 0 -2.994015 3.608052 -0.292405 26 6 0 5.158273 -0.666241 1.223034 27 6 0 4.034630 -0.132319 -0.848731 28 6 0 6.375582 -0.316922 0.660472 29 6 0 5.247478 0.218009 -1.422696 30 6 0 6.421307 0.127367 -0.666623 31 6 0 7.681997 0.488625 -1.256367 32 1 0 -1.519273 -1.969140 1.058035 33 1 0 -0.343966 1.144538 1.132532 34 1 0 -1.719485 0.407362 1.993870 35 1 0 -0.125530 -2.073277 -1.665989 36 1 0 -1.773746 -2.651109 -1.336028 37 1 0 -0.383479 -3.455182 -0.582694 38 1 0 -1.026873 1.242015 -1.341415 39 1 0 -2.694954 0.040092 -2.559034 40 1 0 -5.980307 -1.249781 0.919855 41 1 0 -5.093323 -0.309558 -3.178865 42 1 0 -3.675409 1.985379 2.323099 43 1 0 3.095852 -1.143147 3.228500 44 1 0 -3.115510 4.364837 -1.053993 45 1 0 5.135484 -1.024476 2.246402 46 1 0 3.117844 -0.065192 -1.422361 47 1 0 7.289720 -0.391389 1.238462 48 1 0 5.291189 0.562103 -2.449918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445409 0.000000 3 F 8.741149 4.679107 0.000000 4 O 4.531033 4.239653 6.295540 0.000000 5 N 4.975608 3.364840 6.045290 2.987483 0.000000 6 N 2.561240 5.341587 8.682259 3.077905 4.877430 7 N 5.885751 4.489160 6.301558 2.864133 1.349064 8 N 7.045231 4.506622 5.880756 4.817474 2.186414 9 N 9.345177 12.848764 15.737091 9.506105 11.255082 10 C 3.802553 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351438 2.387200 3.818183 12 C 3.569853 2.876206 6.369477 2.406367 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826785 14 C 3.953185 4.138207 6.363374 2.816327 5.007993 15 C 1.744520 4.162372 7.820906 2.981158 4.309194 16 C 5.225494 1.351396 3.585403 3.725988 3.282357 17 C 6.219727 3.611926 3.610847 2.754461 3.633309 18 C 2.534987 6.261307 9.942826 4.323535 5.697278 19 C 6.536937 2.337041 2.342702 4.862712 4.317484 20 C 7.373942 4.107466 2.352166 4.144186 4.592819 21 C 5.820448 3.388504 5.775637 4.225207 1.341412 22 C 1.715252 6.012487 10.130048 5.046905 5.833379 23 C 7.480771 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642668 11.096971 5.128698 6.702046 25 C 7.009178 4.999576 6.173469 4.079815 2.086778 26 C 4.698377 8.733075 12.401901 6.498218 7.844373 27 C 4.972929 8.058716 11.025202 4.852402 6.794119 28 C 6.073654 10.008228 13.503633 7.428493 8.889353 29 C 6.290337 9.423643 12.245669 6.034924 7.974643 30 C 6.755900 10.316955 13.431641 7.228302 8.946110 31 C 8.189583 11.715888 14.696723 8.467438 10.208065 32 H 2.789337 2.387926 6.069233 3.304451 4.041704 33 H 3.266267 3.868750 7.410753 2.536766 2.078903 34 H 3.217809 2.282792 6.429085 3.350261 2.061184 35 H 4.400580 4.968492 6.901312 2.509482 5.192072 36 H 4.818517 3.951879 5.428567 3.121842 5.134176 37 H 3.891697 4.675447 7.063165 3.837185 5.915727 38 H 5.159567 4.537280 6.319719 0.973349 2.547317 39 H 6.419039 4.489470 4.494647 2.348310 3.909147 40 H 6.954440 2.580191 2.608400 5.832409 4.986755 41 H 8.326219 5.190388 2.590312 4.773606 5.423319 42 H 5.678123 2.970649 5.834084 4.872693 2.128573 43 H 2.451377 6.819458 11.090351 6.078998 6.631202 44 H 7.964975 5.998659 6.591549 4.682998 3.127547 45 H 4.424012 8.706418 12.639575 6.988046 8.073747 46 H 4.904938 7.434799 10.098806 3.924160 6.122226 47 H 6.774502 10.870061 14.500124 8.468460 9.802266 48 H 7.116494 9.901247 12.364640 6.202832 8.290201 6 7 8 9 10 6 N 0.000000 7 N 5.225627 0.000000 8 N 7.050564 2.253753 0.000000 9 N 7.614917 10.961671 13.053398 0.000000 10 C 3.213018 2.969888 4.411982 10.375393 0.000000 11 C 2.488334 4.469041 5.834455 10.047120 1.555562 12 C 3.591859 2.427778 3.601611 10.461405 1.547727 13 C 4.647756 3.294021 4.151078 11.798184 1.531822 14 C 2.992563 5.403208 6.895977 10.063236 2.546839 15 C 1.296372 4.946058 6.476777 8.869482 2.534487 16 C 5.514889 4.082814 4.243683 12.912061 2.561590 17 C 5.450033 3.618733 4.525164 12.160174 2.551339 18 C 1.380664 6.099187 7.854018 6.862616 4.405224 19 C 6.840255 4.972884 4.702951 14.201798 3.854640 20 C 6.787296 4.587612 4.959598 13.510384 3.842477 21 C 6.102287 2.198889 1.322884 12.519924 3.526189 22 C 2.315815 6.493642 7.949206 7.761745 4.760263 23 C 7.360934 5.157844 5.022050 14.446039 4.320756 24 C 2.460670 6.876062 8.792991 5.387731 5.527263 25 C 6.533007 1.321992 1.355537 12.114302 4.072711 26 C 3.739891 8.073918 9.903698 4.831544 6.815685 27 C 2.842162 6.700593 8.798392 4.832249 5.589744 28 C 4.878117 8.966656 10.885082 3.509109 7.921706 29 C 4.226459 7.748178 9.886559 3.508771 6.890838 30 C 5.071104 8.820025 10.876327 2.595985 7.953027 31 C 6.475042 9.979720 12.061785 1.158054 9.283234 32 H 3.328725 4.933639 5.913546 10.941379 2.140798 33 H 3.036079 2.721165 4.204819 9.490994 2.159727 34 H 3.997843 3.302551 3.914442 11.069089 2.200615 35 H 2.752181 5.337380 7.093711 9.272762 2.810000 36 H 4.032609 5.492248 6.787107 11.025755 2.769229 37 H 3.215116 6.409204 7.848726 10.085245 3.494362 38 H 3.798612 2.054950 4.152482 9.742900 1.936758 39 H 5.212536 3.575636 4.906688 11.446110 2.725144 40 H 7.583318 5.776810 5.185209 15.052505 4.715148 41 H 7.523229 5.201947 5.603936 13.909002 4.717967 42 H 6.402005 3.226326 2.155210 13.075769 3.916651 43 H 3.358726 7.324267 8.676897 7.724882 5.770722 44 H 7.266055 2.101914 2.151016 12.363405 4.910841 45 H 4.092526 8.464573 10.136480 5.635981 7.100443 46 H 2.469927 5.935569 8.095229 5.651433 4.806795 47 H 5.842850 9.923454 11.779746 3.488965 8.902713 48 H 4.861742 7.896878 10.098118 3.487767 7.225422 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059713 0.000000 15 C 1.507547 2.889625 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840433 4.494160 17 C 3.548720 3.660775 1.395492 3.583430 4.888812 18 C 3.670999 4.425491 5.880541 4.269911 2.216366 19 C 4.441282 4.372691 2.449614 4.853842 5.829519 20 C 4.723228 4.816232 2.436807 4.643018 6.145021 21 C 4.797929 2.527923 3.431184 6.002915 5.394142 22 C 3.914102 4.506445 6.162368 4.777038 2.434717 23 C 5.056885 5.074130 2.788933 5.161713 6.512798 24 C 4.940130 5.573224 7.019833 5.312445 3.585361 25 C 5.598245 3.473894 4.010407 6.515990 6.180259 26 C 6.159328 6.718527 8.317240 6.569419 4.720263 27 C 5.225433 5.825498 7.025063 5.364870 4.127871 28 C 7.354488 7.858195 9.422649 7.643703 5.971466 29 C 6.588825 7.107260 8.299320 6.631930 5.513514 30 C 7.537653 8.026572 9.413857 7.669596 6.301486 31 C 8.921572 9.364572 10.722448 8.981607 7.721616 32 H 1.094993 2.806389 2.643631 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189936 2.642579 34 H 2.721695 1.089874 2.897557 4.203640 3.033772 35 H 2.160619 4.172500 3.509754 1.090490 2.738069 36 H 2.170086 4.239838 2.690922 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722376 38 H 3.227567 2.450111 2.685730 3.766530 3.750314 39 H 3.735347 3.917147 2.133605 3.577869 4.908520 40 H 5.159344 5.044442 3.426075 5.645411 6.479982 41 H 5.604231 5.735566 3.423560 5.339522 6.999166 42 H 4.942071 2.860788 3.752221 6.229844 5.529015 43 H 4.948849 5.364149 7.159067 5.825739 3.494276 44 H 6.457699 4.456991 4.797616 7.243172 7.037810 45 H 6.334164 6.888466 8.583715 6.863479 4.839122 46 H 4.581194 5.216592 6.173977 4.623345 3.728219 47 H 8.291629 8.766133 10.410429 8.612455 6.866412 48 H 7.060601 7.544485 8.550630 6.972554 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767542 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392123 8.106968 2.428094 0.000000 21 C 3.402354 4.185113 6.870459 4.129389 4.804892 22 C 6.652439 7.247171 1.368380 8.008077 8.521569 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911134 7.745843 1.475048 9.258359 9.117003 25 C 4.534499 4.153214 7.384871 5.130984 4.785574 26 C 9.126018 9.106638 2.508039 10.487481 10.473718 27 C 8.099627 7.516355 2.484433 9.395698 8.888638 28 C 10.322052 10.101083 3.778905 11.674910 11.479508 29 C 9.423140 8.687908 3.763852 10.700847 10.047475 30 C 10.454444 9.913566 4.266656 11.771163 11.286225 31 C 11.808449 11.139275 5.704570 13.109709 12.500550 32 H 2.766011 3.846956 4.314984 3.986053 4.811898 33 H 4.123139 4.470986 3.660357 5.449163 5.722577 34 H 2.941984 4.210033 4.681537 4.229804 5.209821 35 H 4.551008 3.774223 4.071748 5.567081 4.933141 36 H 3.380591 2.959061 5.335421 4.155653 3.803340 37 H 4.574052 4.589827 4.289932 5.531760 5.540670 38 H 3.962581 2.851110 4.918158 5.012432 4.165156 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839240 2.167384 8.869598 3.400585 1.083204 42 H 3.335838 4.693609 7.095666 3.997787 5.204847 43 H 7.568025 8.282261 2.213722 8.915166 9.545094 44 H 5.408738 4.672485 8.125405 5.877644 5.188097 45 H 9.249405 9.498267 2.735433 10.614251 10.840253 46 H 7.331031 6.551334 2.673530 8.582158 7.912597 47 H 11.258028 11.134458 4.655150 12.619838 12.511579 48 H 9.762351 8.771817 4.633909 10.984356 10.096440 21 22 23 24 25 21 C 0.000000 22 C 6.838231 0.000000 23 C 4.756493 8.826318 0.000000 24 C 7.935172 2.536642 9.768462 0.000000 25 C 2.091578 7.702564 5.217705 8.163415 0.000000 26 C 9.018928 3.022461 11.072257 1.401382 9.328769 27 C 8.101139 3.766796 9.714273 1.400870 7.981336 28 C 10.095373 4.404268 12.175057 2.421977 10.203075 29 C 9.282028 4.948108 10.949111 2.422059 8.982882 30 C 10.213318 5.202952 12.118635 2.791746 10.045073 31 C 11.475720 6.616686 13.395651 4.229677 11.164107 32 H 4.769707 4.230426 4.838896 5.697233 5.924831 33 H 3.245650 3.817515 6.102002 4.693252 3.888716 34 H 2.642699 4.445450 5.187965 5.972828 4.134719 35 H 6.321399 4.870230 5.693618 4.863815 6.510948 36 H 5.984409 5.798427 4.302197 6.375509 6.461835 37 H 6.875094 4.677666 5.930531 5.330746 7.535811 38 H 3.770807 5.622413 5.056709 5.623465 3.250877 39 H 4.680257 7.217226 3.372224 7.354265 4.237616 40 H 4.581651 8.524816 2.163075 9.987063 5.829756 41 H 5.641585 9.388892 2.141564 9.781135 5.299662 42 H 1.081186 6.862517 4.882267 8.274442 3.152496 43 H 7.558040 1.079927 9.796971 2.941674 8.488648 44 H 3.135929 8.551838 5.751152 8.775391 1.080509 45 H 9.163342 2.726807 11.317338 2.162018 9.695082 46 H 7.455892 4.031230 8.803516 2.146726 7.219719 47 H 10.969738 5.068014 13.169674 3.406306 11.139762 48 H 9.611307 5.890365 11.100877 3.406729 9.087204 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805468 6.152683 8.075681 7.531704 8.391817 33 H 5.793249 4.972712 6.892824 6.217065 7.073931 34 H 7.003597 6.440612 8.236058 7.761917 8.569079 35 H 6.184236 4.662849 7.124722 5.846229 6.978728 36 H 7.651235 6.349724 8.708960 7.585311 8.679109 37 H 6.461413 5.534607 7.555067 6.775368 7.690696 38 H 6.962318 5.267859 7.825227 6.357883 7.561294 39 H 8.745062 6.945657 9.631578 8.025282 9.311017 40 H 11.157975 10.231108 12.393769 11.563093 12.578294 41 H 11.162399 9.422338 12.094475 10.502124 11.793598 42 H 9.288442 8.601735 10.444488 9.837301 10.692722 43 H 2.915976 4.304287 4.246651 5.302440 5.276821 44 H 9.947466 8.449323 10.720965 9.341933 10.443040 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399591 3.328947 0.000000 34 H 9.947789 2.561959 1.782522 0.000000 35 H 8.227309 3.061646 4.270102 4.699877 0.000000 36 H 9.963702 2.502275 4.748157 4.521661 1.777465 37 H 9.003297 2.488041 4.909276 4.831444 1.774747 38 H 8.741810 4.038729 2.568322 3.507204 3.450931 39 H 10.468010 4.301445 4.513824 4.670692 3.444676 40 H 13.943333 4.520774 6.127507 4.696194 6.453151 41 H 12.943797 5.786135 6.577152 6.217230 5.484383 42 H 12.001813 4.678410 3.636341 2.534593 6.707246 43 H 6.618870 5.166484 4.632378 5.207289 5.932830 44 H 11.473977 6.864976 4.778355 5.186518 7.124875 45 H 4.587330 6.825716 5.997474 7.007463 6.639658 46 H 4.600625 5.592874 4.469346 5.940850 3.822465 47 H 2.674412 8.950990 7.787391 9.076036 8.139443 48 H 2.673186 8.068167 6.702846 8.301852 6.074588 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801382 0.000000 39 H 3.096277 4.633117 2.389500 0.000000 40 H 4.974724 6.200479 5.988229 4.955803 0.000000 41 H 4.460773 6.230384 4.724364 2.501723 4.297704 42 H 6.205043 6.991433 4.582138 5.346088 4.212827 43 H 6.842649 5.654772 6.600756 8.272184 9.365782 44 H 7.148663 8.296917 3.767896 4.598417 6.605079 45 H 7.950925 6.661161 7.482249 9.248853 11.196932 46 H 5.533722 4.945336 4.346726 5.923828 9.469192 47 H 9.689209 8.460581 8.859430 10.691159 13.301578 48 H 7.840841 7.199095 6.450501 8.003929 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127710 0.000000 43 H 10.431288 7.513813 0.000000 44 H 5.502436 4.168940 9.341234 0.000000 45 H 11.600565 9.311119 2.266869 10.393085 0.000000 46 H 8.400493 8.023814 4.774199 7.656080 4.295454 47 H 13.147594 11.272068 4.702544 11.668156 2.461195 48 H 10.446494 10.257060 6.322326 9.331773 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617344 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307517735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000740 -0.000003314 -0.000002030 2 9 0.000000535 -0.000002424 -0.000000050 3 9 -0.000000215 0.000001286 0.000000699 4 8 -0.000000365 0.000001393 0.000000678 5 7 0.000000181 -0.000001151 0.000003064 6 7 -0.000000055 -0.000000322 -0.000001443 7 7 -0.000000333 0.000000400 0.000003864 8 7 0.000000043 -0.000001154 0.000005368 9 7 -0.000000498 0.000002754 -0.000001153 10 6 0.000000152 0.000000011 0.000000199 11 6 0.000000271 -0.000000459 -0.000001470 12 6 0.000000251 -0.000001476 0.000001500 13 6 0.000000072 0.000000399 0.000000370 14 6 -0.000000019 0.000001027 -0.000002711 15 6 0.000000459 -0.000000921 -0.000001795 16 6 0.000000030 -0.000000932 0.000000298 17 6 -0.000000617 0.000001926 0.000000459 18 6 0.000000324 -0.000001134 -0.000001881 19 6 0.000000023 -0.000000606 0.000000200 20 6 -0.000000522 0.000002240 0.000000879 21 6 -0.000000106 -0.000001919 0.000003969 22 6 0.000000696 -0.000002670 -0.000001847 23 6 -0.000000244 0.000001006 0.000000467 24 6 0.000000207 -0.000000316 -0.000001591 25 6 -0.000000338 -0.000000079 0.000005260 26 6 0.000000366 -0.000001135 -0.000002021 27 6 -0.000000211 0.000001334 -0.000001098 28 6 0.000000192 -0.000000361 -0.000001929 29 6 -0.000000359 0.000002131 -0.000000944 30 6 -0.000000176 0.000001280 -0.000001387 31 6 -0.000000391 0.000002075 -0.000001241 32 1 0.000000396 -0.000001416 -0.000001917 33 1 0.000000177 -0.000001435 0.000001583 34 1 0.000000446 -0.000002591 0.000001083 35 1 -0.000000280 0.000002004 -0.000002385 36 1 -0.000000171 0.000001474 -0.000002698 37 1 0.000000095 0.000000670 -0.000004021 38 1 -0.000000466 0.000001537 0.000001894 39 1 -0.000000627 0.000002904 0.000000864 40 1 0.000000340 -0.000001592 0.000000108 41 1 -0.000000766 0.000003471 0.000001062 42 1 0.000000454 -0.000003161 0.000003507 43 1 0.000000942 -0.000003723 -0.000002027 44 1 -0.000000593 0.000001019 0.000006251 45 1 0.000000650 -0.000002398 -0.000002456 46 1 -0.000000365 0.000001967 -0.000000757 47 1 0.000000347 -0.000001008 -0.000002235 48 1 -0.000000672 0.000003389 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000045 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= -4.77D-11 DEPred=-1.30D-11 R= 3.69D+00 Trust test= 3.69D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00236 0.00360 0.00478 0.00555 Eigenvalues --- 0.00772 0.00935 0.01280 0.01441 0.01482 Eigenvalues --- 0.01553 0.01825 0.01899 0.02091 0.02103 Eigenvalues --- 0.02148 0.02153 0.02182 0.02188 0.02192 Eigenvalues --- 0.02197 0.02209 0.02214 0.02226 0.02237 Eigenvalues --- 0.02258 0.02272 0.02282 0.02290 0.02317 Eigenvalues --- 0.02474 0.02504 0.02570 0.02805 0.04049 Eigenvalues --- 0.04874 0.05044 0.05270 0.05636 0.05676 Eigenvalues --- 0.05715 0.05821 0.06714 0.06896 0.07050 Eigenvalues --- 0.07752 0.08450 0.08714 0.09227 0.12241 Eigenvalues --- 0.14142 0.14978 0.15278 0.15951 0.15978 Eigenvalues --- 0.15991 0.16000 0.16004 0.16006 0.16010 Eigenvalues --- 0.16022 0.16041 0.16092 0.16276 0.17214 Eigenvalues --- 0.17481 0.19708 0.20351 0.20757 0.22067 Eigenvalues --- 0.22460 0.22749 0.23027 0.23643 0.24079 Eigenvalues --- 0.24255 0.24369 0.24788 0.24914 0.25009 Eigenvalues --- 0.25339 0.25931 0.25961 0.26880 0.27857 Eigenvalues --- 0.28224 0.28689 0.29560 0.30772 0.31575 Eigenvalues --- 0.32540 0.33619 0.33999 0.34080 0.34561 Eigenvalues --- 0.34572 0.34644 0.34808 0.34949 0.35145 Eigenvalues --- 0.35469 0.35495 0.35536 0.35619 0.35663 Eigenvalues --- 0.35685 0.35738 0.35919 0.36170 0.36396 Eigenvalues --- 0.37019 0.39973 0.40617 0.41972 0.42527 Eigenvalues --- 0.42884 0.43396 0.44205 0.45980 0.46100 Eigenvalues --- 0.46494 0.46762 0.47312 0.47459 0.47674 Eigenvalues --- 0.48140 0.49255 0.49578 0.50243 0.52387 Eigenvalues --- 0.52906 0.53256 0.55018 0.56551 0.60443 Eigenvalues --- 0.63340 0.65773 1.30014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.03389182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37449016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 0.00000 0.00000 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0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.020758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550228 2.613109 2 9 0 -3.555634 -0.925030 1.740170 3 9 0 -6.938576 -0.986901 -1.491845 4 8 0 -0.783428 0.307255 -1.221419 5 7 0 -2.204342 2.004702 0.784753 6 7 0 1.569340 -1.036728 0.238608 7 7 0 -1.995096 2.742725 -0.324983 8 7 0 -3.830395 3.466194 0.764821 9 7 0 8.697218 0.779607 -1.731484 10 6 0 -1.506736 -0.179301 -0.116410 11 6 0 -0.867495 -1.537590 0.291263 12 6 0 -1.388211 0.834174 1.047325 13 6 0 -2.976247 -0.397460 -0.489805 14 6 0 -0.783600 -2.491051 -0.903347 15 6 0 0.498879 -1.349180 0.899719 16 6 0 -3.934663 -0.764733 0.452959 17 6 0 -3.420160 -0.237160 -1.803062 18 6 0 2.669320 -0.932470 1.066503 19 6 0 -5.270035 -0.968928 0.152510 20 6 0 -4.751865 -0.433012 -2.158320 21 6 0 -3.307276 2.438491 1.413045 22 6 0 2.416517 -1.173449 2.389561 23 6 0 -5.651670 -0.795632 -1.169305 24 6 0 3.974128 -0.574149 0.479264 25 6 0 -2.994004 3.608050 -0.292444 26 6 0 5.158281 -0.666323 1.223009 27 6 0 4.034614 -0.132228 -0.848698 28 6 0 6.375590 -0.316998 0.660449 29 6 0 5.247461 0.218108 -1.422661 30 6 0 6.421301 0.127382 -0.666616 31 6 0 7.681990 0.488646 -1.256359 32 1 0 -1.519276 -1.969135 1.058049 33 1 0 -0.343960 1.144542 1.132515 34 1 0 -1.719481 0.407379 1.993863 35 1 0 -0.125532 -2.073299 -1.665974 36 1 0 -1.773750 -2.651124 -1.336009 37 1 0 -0.383486 -3.455194 -0.582667 38 1 0 -1.026872 1.241996 -1.341431 39 1 0 -2.694956 0.040061 -2.559036 40 1 0 -5.980308 -1.249766 0.919871 41 1 0 -5.093327 -0.309591 -3.178860 42 1 0 -3.675397 1.985406 2.323080 43 1 0 3.095855 -1.143143 3.228503 44 1 0 -3.115498 4.364827 -1.054039 45 1 0 5.135501 -1.024635 2.246352 46 1 0 3.117819 -0.065036 -1.422306 47 1 0 7.289737 -0.391531 1.238416 48 1 0 5.291162 0.562273 -2.449859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445413 0.000000 3 F 8.741149 4.679107 0.000000 4 O 4.531041 4.239654 6.295539 0.000000 5 N 4.975623 3.364840 6.045292 2.987482 0.000000 6 N 2.561240 5.341585 8.682257 3.077903 4.877423 7 N 5.885765 4.489161 6.301561 2.864132 1.349064 8 N 7.045245 4.506624 5.880764 4.817474 2.186414 9 N 9.345175 12.848757 15.737091 9.506099 11.255057 10 C 3.802559 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114587 6.351437 2.387200 3.818183 12 C 3.569867 2.876205 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138210 6.363374 2.816325 5.007993 15 C 1.744520 4.162372 7.820906 2.981160 4.309194 16 C 5.225497 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611927 3.610847 2.754460 3.633311 18 C 2.534987 6.261305 9.942825 4.323537 5.697275 19 C 6.536939 2.337042 2.342702 4.862712 4.317486 20 C 7.373944 4.107466 2.352166 4.144185 4.592821 21 C 5.820462 3.388506 5.775642 4.225207 1.341412 22 C 1.715253 6.012488 10.130048 5.046911 5.833386 23 C 7.480773 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642665 11.096970 5.128698 6.702037 25 C 7.009193 4.999576 6.173474 4.079814 2.086778 26 C 4.698378 8.733082 12.401901 6.498230 7.844404 27 C 4.972926 8.058700 11.025198 4.852380 6.794056 28 C 6.073654 10.008232 13.503634 7.428502 8.889374 29 C 6.290333 9.423627 12.245665 6.034904 7.974582 30 C 6.755898 10.316949 13.431639 7.228297 8.946090 31 C 8.189581 11.715881 14.696722 8.467433 10.208042 32 H 2.789336 2.387928 6.069231 3.304451 4.041706 33 H 3.266283 3.868750 7.410754 2.536767 2.078903 34 H 3.217823 2.282791 6.429085 3.350262 2.061184 35 H 4.400575 4.968495 6.901315 2.509481 5.192072 36 H 4.818512 3.951884 5.428568 3.121838 5.134176 37 H 3.891687 4.675450 7.063164 3.837184 5.915727 38 H 5.159577 4.537280 6.319719 0.973349 2.547316 39 H 6.419042 4.489471 4.494647 2.348309 3.909149 40 H 6.954441 2.580191 2.608400 5.832409 4.986756 41 H 8.326221 5.190388 2.590311 4.773605 5.423322 42 H 5.678137 2.970651 5.834089 4.872694 2.128573 43 H 2.451379 6.819459 11.090352 6.079004 6.631209 44 H 7.964990 5.998660 6.591554 4.682997 3.127547 45 H 4.424013 8.706433 12.639576 6.988067 8.073813 46 H 4.904933 7.434772 10.098799 3.924116 6.122118 47 H 6.774503 10.870072 14.500127 8.468476 9.802310 48 H 7.116490 9.901223 12.364635 6.202801 8.290108 6 7 8 9 10 6 N 0.000000 7 N 5.225620 0.000000 8 N 7.050557 2.253753 0.000000 9 N 7.614918 10.961644 13.053366 0.000000 10 C 3.213014 2.969888 4.411984 10.375386 0.000000 11 C 2.488334 4.469042 5.834457 10.047121 1.555562 12 C 3.591852 2.427778 3.601612 10.461387 1.547727 13 C 4.647754 3.294022 4.151082 11.798179 1.531823 14 C 2.992565 5.403207 6.895979 10.063246 2.546838 15 C 1.296372 4.946058 6.476778 8.869482 2.534487 16 C 5.514887 4.082815 4.243687 12.912056 2.561590 17 C 5.450031 3.618735 4.525169 12.160172 2.551340 18 C 1.380664 6.099185 7.854015 6.862615 4.405223 19 C 6.840254 4.972886 4.702956 14.201794 3.854640 20 C 6.787295 4.587615 4.959604 13.510383 3.842477 21 C 6.102281 2.198889 1.322884 12.519897 3.526190 22 C 2.315815 6.493650 7.949213 7.761742 4.760266 23 C 7.360933 5.157847 5.022056 14.446038 4.320756 24 C 2.460670 6.876053 8.792981 5.387730 5.527260 25 C 6.533000 1.321992 1.355537 12.114272 4.072712 26 C 3.739885 8.073952 9.903734 4.831544 6.815694 27 C 2.842169 6.700524 8.798321 4.832249 5.589724 28 C 4.878113 8.966680 10.885107 3.509108 7.921712 29 C 4.226464 7.748110 9.886486 3.508771 6.890819 30 C 5.071105 8.820004 10.876302 2.595985 7.953021 31 C 6.475042 9.979696 12.061757 1.158054 9.283227 32 H 3.328726 4.933640 5.913549 10.941381 2.140798 33 H 3.036070 2.721165 4.204819 9.490973 2.159727 34 H 3.997838 3.302552 3.914442 11.069073 2.200615 35 H 2.752182 5.337379 7.093713 9.272771 2.810000 36 H 4.032611 5.492246 6.787110 11.025765 2.769228 37 H 3.215121 6.409204 7.848728 10.085262 3.494361 38 H 3.798608 2.054949 4.152481 9.742888 1.936758 39 H 5.212535 3.575639 4.906693 11.446109 2.725144 40 H 7.583317 5.776812 5.185214 15.052501 4.715148 41 H 7.523227 5.201950 5.603942 13.909003 4.717967 42 H 6.401999 3.226326 2.155210 13.075742 3.916652 43 H 3.358726 7.324276 8.676904 7.724875 5.770726 44 H 7.266047 2.101913 2.151016 12.363373 4.910842 45 H 4.092515 8.464642 10.136556 5.635982 7.100461 46 H 2.469941 5.935448 8.095109 5.651434 4.806758 47 H 5.842845 9.923503 11.779800 3.488964 8.902726 48 H 4.861750 7.896773 10.098006 3.487767 7.225394 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059713 0.000000 15 C 1.507546 2.889625 3.861742 2.489914 0.000000 16 C 3.167171 3.064995 1.393648 3.840435 4.494160 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425489 5.880540 4.269911 2.216366 19 C 4.441282 4.372691 2.449614 4.853844 5.829519 20 C 4.723227 4.816232 2.436807 4.643017 6.145021 21 C 4.797931 2.527923 3.431186 6.002916 5.394143 22 C 3.914102 4.506451 6.162371 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161714 6.512797 24 C 4.940130 5.573217 7.019831 5.312448 3.585360 25 C 5.598246 3.473894 4.010408 6.515990 6.180260 26 C 6.159322 6.718550 8.317245 6.569397 4.720258 27 C 5.225440 5.825449 7.025049 5.364906 4.127875 28 C 7.354483 7.858210 9.422654 7.643687 5.971463 29 C 6.588832 7.107215 8.299308 6.631962 5.513517 30 C 7.537653 8.026557 9.413853 7.669604 6.301485 31 C 8.921573 9.364555 10.722444 8.981616 7.721616 32 H 1.094993 2.806391 2.643630 2.158864 2.117159 33 H 2.859304 1.092724 3.455231 4.189935 2.642578 34 H 2.721696 1.089874 2.897556 4.203641 3.033772 35 H 2.160619 4.172499 3.509756 1.090490 2.738068 36 H 2.170086 4.239837 2.690922 1.092345 3.443600 37 H 2.162227 4.697342 4.010084 1.092016 2.722376 38 H 3.227567 2.450111 2.685730 3.766529 3.750315 39 H 3.735345 3.917147 2.133605 3.577866 4.908520 40 H 5.159345 5.044443 3.426075 5.645413 6.479981 41 H 5.604229 5.735567 3.423560 5.339520 6.999166 42 H 4.942073 2.860788 3.752224 6.229847 5.529015 43 H 4.948850 5.364155 7.159070 5.825737 3.494277 44 H 6.457699 4.456991 4.797617 7.243171 7.037810 45 H 6.334150 6.888516 8.583726 6.863434 4.839112 46 H 4.581208 5.216509 6.173954 4.623412 3.728226 47 H 8.291622 8.766165 10.410438 8.612427 6.866408 48 H 7.060612 7.544418 8.550611 6.972605 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634544 6.767542 0.000000 19 C 1.383902 2.789585 7.991876 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402356 4.185116 6.870456 4.129392 4.804896 22 C 6.652441 7.247173 1.368380 8.008078 8.521571 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911131 7.745842 1.475048 9.258357 9.117002 25 C 4.534501 4.153218 7.384869 5.130987 4.785578 26 C 9.126023 9.106643 2.508038 10.487484 10.473720 27 C 8.099614 7.516347 2.484433 9.395689 8.888632 28 C 10.322055 10.101087 3.778904 11.674913 11.479510 29 C 9.423127 8.687901 3.763851 10.700838 10.047470 30 C 10.454440 9.913564 4.266655 11.771160 11.286224 31 C 11.808444 11.139273 5.704569 13.109706 12.500549 32 H 2.766011 3.846954 4.314983 3.986052 4.811895 33 H 4.123139 4.470986 3.660354 5.449163 5.722578 34 H 2.941983 4.210033 4.681535 4.229804 5.209821 35 H 4.551011 3.774225 4.071747 5.567085 4.933143 36 H 3.380595 2.959058 5.335420 4.155656 3.803338 37 H 4.574053 4.589825 4.289933 5.531760 5.540668 38 H 3.962581 2.851111 4.918158 5.012433 4.165157 39 H 3.355098 1.083637 6.547199 3.873186 2.148312 40 H 2.153584 3.872220 8.656688 1.082682 3.413417 41 H 3.839240 2.167384 8.869598 3.400585 1.083204 42 H 3.335842 4.693612 7.095662 3.997792 5.204852 43 H 7.568027 8.282264 2.213721 8.915167 9.545096 44 H 5.408740 4.672488 8.125403 5.877647 5.188102 45 H 9.249415 9.498273 2.735432 10.614257 10.840256 46 H 7.331010 6.551318 2.673530 8.582142 7.912588 47 H 11.258037 11.134465 4.655150 12.619844 12.511583 48 H 9.762333 8.771805 4.633909 10.984343 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756498 8.826319 0.000000 24 C 7.935162 2.536641 9.768461 0.000000 25 C 2.091578 7.702572 5.217709 8.163405 0.000000 26 C 9.018960 3.022465 11.072260 1.401382 9.328806 27 C 8.101075 3.766789 9.714267 1.400870 7.981263 28 C 10.095395 4.404270 12.175059 2.421977 10.203102 29 C 9.281963 4.948102 10.949105 2.422059 8.982808 30 C 10.213296 5.202949 12.118633 2.791745 10.045049 31 C 11.475695 6.616683 13.395650 4.229676 11.164079 32 H 4.769710 4.230426 4.838894 5.697233 5.924833 33 H 3.245650 3.817522 6.102002 4.693242 3.888716 34 H 2.642699 4.445455 5.187965 5.972821 4.134719 35 H 6.321401 4.870227 5.693620 4.863817 6.510948 36 H 5.984411 5.798426 4.302197 6.375512 6.461834 37 H 6.875096 4.677662 5.930529 5.330752 7.535811 38 H 3.770807 5.622420 5.056710 5.623461 3.250876 39 H 4.680260 7.217228 3.372224 7.354265 4.237619 40 H 4.581655 8.524816 2.163075 9.987061 5.829759 41 H 5.641589 9.388893 2.141564 9.781135 5.299667 42 H 1.081186 6.862521 4.882272 8.274432 3.152496 43 H 7.558047 1.079927 9.796973 2.941671 8.488656 44 H 3.135929 8.551846 5.751156 8.775381 1.080509 45 H 9.163412 2.726817 11.317341 2.162018 9.695158 46 H 7.455784 4.031220 8.803506 2.146726 7.219593 47 H 10.969786 5.068018 13.169679 3.406306 11.139816 48 H 9.611210 5.890357 11.100869 3.406729 9.087088 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455154 1.437931 32 H 6.805461 6.152690 8.075676 7.531711 8.391818 33 H 5.793279 4.972650 6.892843 6.217008 7.073913 34 H 7.003618 6.440569 8.236072 7.761877 8.569065 35 H 6.184213 4.662887 7.124705 5.846264 6.978735 36 H 7.651214 6.349756 8.708945 7.585341 8.679116 37 H 6.461382 5.534662 7.555045 6.775419 7.690710 38 H 6.962338 5.267818 7.825242 6.357845 7.561284 39 H 8.745067 6.945650 9.631582 8.025275 9.311016 40 H 11.157978 10.231099 12.393771 11.563083 12.578290 41 H 11.162400 9.422336 12.094477 10.502123 11.793599 42 H 9.288471 8.601675 10.444507 9.837241 10.692701 43 H 2.915984 4.304275 4.246655 5.302428 5.276815 44 H 9.947505 8.449246 10.720993 9.341854 10.443016 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399571 3.328948 0.000000 34 H 9.947773 2.561962 1.782522 0.000000 35 H 8.227317 3.061646 4.270100 4.699877 0.000000 36 H 9.963710 2.502275 4.748156 4.521662 1.777465 37 H 9.003312 2.488040 4.909275 4.831445 1.774747 38 H 8.741799 4.038729 2.568322 3.507204 3.450931 39 H 10.468009 4.301442 4.513825 4.670692 3.444676 40 H 13.943329 4.520774 6.127507 4.696194 6.453154 41 H 12.943798 5.786132 6.577153 6.217230 5.484384 42 H 12.001788 4.678414 3.636340 2.534593 6.707249 43 H 6.618863 5.166485 4.632385 5.207294 5.932827 44 H 11.473947 6.864978 4.778355 5.186518 7.124874 45 H 4.587331 6.825701 5.997537 7.007510 6.639613 46 H 4.600626 5.592889 4.469240 5.940779 3.822541 47 H 2.674411 8.950982 7.787430 9.076066 8.139413 48 H 2.673186 8.068179 6.702764 8.301793 6.074643 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964119 4.801382 0.000000 39 H 3.096271 4.633114 2.389501 0.000000 40 H 4.974729 6.200480 5.988230 4.955803 0.000000 41 H 4.460769 6.230380 4.724365 2.501723 4.297704 42 H 6.205047 6.991436 4.582138 5.346091 4.212831 43 H 6.842648 5.654769 6.600762 8.272187 9.365783 44 H 7.148662 8.296916 3.767895 4.598421 6.605082 45 H 7.950882 6.661094 7.482288 9.248859 11.196939 46 H 5.533782 4.945433 4.346646 5.923813 9.469176 47 H 9.689181 8.460539 8.859458 10.691165 13.301584 48 H 7.840891 7.199172 6.450440 8.003918 11.903134 41 42 43 44 45 41 H 0.000000 42 H 6.127714 0.000000 43 H 10.431290 7.513819 0.000000 44 H 5.502441 4.168940 9.341242 0.000000 45 H 11.600566 9.311185 2.266897 10.393164 0.000000 46 H 8.400488 8.023716 4.774183 7.655949 4.295453 47 H 13.147597 11.272111 4.702554 11.668214 2.461197 48 H 10.446492 10.256970 6.322311 9.331648 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307916922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3221. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3221. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2541 2081. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000748 -0.000003022 -0.000002009 2 9 0.000000518 -0.000002417 -0.000000164 3 9 -0.000000383 0.000001272 0.000000636 4 8 -0.000000250 0.000001450 0.000000664 5 7 -0.000000062 -0.000001164 0.000003211 6 7 0.000000162 -0.000000038 -0.000001527 7 7 -0.000000259 0.000000173 0.000003964 8 7 -0.000000125 -0.000001446 0.000005287 9 7 -0.000000586 0.000002721 -0.000001126 10 6 -0.000000137 -0.000000014 0.000000294 11 6 0.000000114 -0.000000282 -0.000001586 12 6 0.000000266 -0.000001438 0.000001510 13 6 -0.000000241 0.000000301 0.000000347 14 6 -0.000000055 0.000000949 -0.000002763 15 6 0.000000366 -0.000001298 -0.000001641 16 6 0.000000246 -0.000000847 0.000000099 17 6 -0.000000345 0.000001898 0.000000803 18 6 0.000000368 -0.000001095 -0.000001602 19 6 0.000000147 -0.000000601 0.000000254 20 6 -0.000000533 0.000002258 0.000000723 21 6 0.000000311 -0.000001925 0.000003909 22 6 0.000000734 -0.000002889 -0.000002005 23 6 -0.000000206 0.000000972 0.000000679 24 6 0.000000150 -0.000000315 -0.000001582 25 6 -0.000000307 0.000000234 0.000005325 26 6 0.000000388 -0.000001107 -0.000002050 27 6 -0.000000191 0.000001343 -0.000001166 28 6 0.000000089 -0.000000372 -0.000001811 29 6 -0.000000413 0.000002058 -0.000000960 30 6 -0.000000193 0.000001299 -0.000001429 31 6 -0.000000225 0.000002126 -0.000001302 32 1 0.000000397 -0.000001402 -0.000001860 33 1 0.000000222 -0.000001434 0.000001611 34 1 0.000000480 -0.000002583 0.000000996 35 1 -0.000000270 0.000002007 -0.000002392 36 1 -0.000000134 0.000001475 -0.000002681 37 1 0.000000110 0.000000647 -0.000004027 38 1 -0.000000469 0.000001554 0.000001862 39 1 -0.000000661 0.000002928 0.000000849 40 1 0.000000331 -0.000001604 0.000000112 41 1 -0.000000803 0.000003495 0.000000984 42 1 0.000000429 -0.000003134 0.000003419 43 1 0.000000885 -0.000003749 -0.000002103 44 1 -0.000000613 0.000001048 0.000006224 45 1 0.000000657 -0.000002349 -0.000002413 46 1 -0.000000335 0.000001932 -0.000000784 47 1 0.000000354 -0.000000973 -0.000002192 48 1 -0.000000675 0.000003358 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000047 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 49 DE= 5.32D-11 DEPred=-2.02D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00246 0.00301 0.00454 0.00562 Eigenvalues --- 0.00784 0.00938 0.01307 0.01457 0.01483 Eigenvalues --- 0.01550 0.01825 0.01898 0.02090 0.02104 Eigenvalues --- 0.02148 0.02152 0.02183 0.02189 0.02195 Eigenvalues --- 0.02198 0.02208 0.02214 0.02232 0.02237 Eigenvalues --- 0.02257 0.02273 0.02282 0.02290 0.02315 Eigenvalues --- 0.02478 0.02504 0.02575 0.02807 0.04053 Eigenvalues --- 0.04881 0.05065 0.05275 0.05636 0.05679 Eigenvalues --- 0.05714 0.05818 0.06730 0.07002 0.07156 Eigenvalues --- 0.07776 0.08471 0.08723 0.09234 0.12296 Eigenvalues --- 0.14356 0.15035 0.15168 0.15950 0.15977 Eigenvalues --- 0.15991 0.16000 0.16004 0.16006 0.16010 Eigenvalues --- 0.16023 0.16041 0.16092 0.16285 0.17226 Eigenvalues --- 0.17491 0.19814 0.20347 0.20948 0.22059 Eigenvalues --- 0.22494 0.22747 0.23077 0.23658 0.24102 Eigenvalues --- 0.24273 0.24344 0.24772 0.24917 0.25008 Eigenvalues --- 0.25334 0.25946 0.25986 0.26886 0.27839 Eigenvalues --- 0.28347 0.28708 0.29573 0.30749 0.31624 Eigenvalues --- 0.32542 0.33646 0.34004 0.34079 0.34563 Eigenvalues --- 0.34571 0.34644 0.34819 0.34946 0.35182 Eigenvalues --- 0.35469 0.35494 0.35545 0.35619 0.35666 Eigenvalues --- 0.35686 0.35744 0.35915 0.36170 0.36398 Eigenvalues --- 0.37062 0.40026 0.40667 0.41971 0.42598 Eigenvalues --- 0.42956 0.43442 0.44162 0.46083 0.46154 Eigenvalues --- 0.46531 0.46810 0.47358 0.47489 0.47699 Eigenvalues --- 0.48144 0.49437 0.49625 0.50365 0.52378 Eigenvalues --- 0.52908 0.53341 0.55044 0.56556 0.60492 Eigenvalues --- 0.63361 0.65784 1.30043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.78037654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41260 0.58740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 -0.00000 0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 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1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 -0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 -0.00000 0.00000 2.06351 A44 2.09226 0.00000 -0.00000 0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 -0.00000 0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 -0.00000 0.00000 2.20326 A48 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 A49 2.11464 -0.00000 -0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 -0.00000 0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 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2.07700 0.00000 -0.00000 0.00000 -0.00000 2.07700 A74 2.10043 -0.00000 -0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 -0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 -0.00000 -0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 0.00000 -0.00000 0.00000 0.00000 2.09290 A81 2.10052 -0.00000 -0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14162 0.00000 -0.00000 0.00000 -0.00000 3.14162 D1 0.00622 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D2 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00612 0.00000 0.00000 -0.00000 0.00000 -0.00612 D4 3.12663 0.00000 0.00000 -0.00000 0.00000 3.12663 D5 -2.90048 0.00000 -0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 -0.00000 -0.00000 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3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 -0.00000 3.14004 D98 -0.00068 0.00000 -0.00000 0.00000 -0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 -0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 -0.00000 -0.00000 -0.00000 -3.12063 D105 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 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 0.000028 0.000004 NO Predicted change in Energy=-2.534856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550228 2.613105 2 9 0 -3.555636 -0.925043 1.740164 3 9 0 -6.938573 -0.986895 -1.491857 4 8 0 -0.783427 0.307266 -1.221412 5 7 0 -2.204347 2.004699 0.784768 6 7 0 1.569342 -1.036727 0.238606 7 7 0 -1.995100 2.742729 -0.324963 8 7 0 -3.830403 3.466188 0.764840 9 7 0 8.697221 0.779592 -1.731491 10 6 0 -1.506736 -0.179298 -0.116408 11 6 0 -0.867495 -1.537587 0.291259 12 6 0 -1.388214 0.834170 1.047334 13 6 0 -2.976246 -0.397456 -0.489807 14 6 0 -0.783599 -2.491044 -0.903355 15 6 0 0.498880 -1.349180 0.899715 16 6 0 -3.934663 -0.764737 0.452953 17 6 0 -3.420157 -0.237148 -1.803063 18 6 0 2.669321 -0.932468 1.066501 19 6 0 -5.270035 -0.968932 0.152500 20 6 0 -4.751861 -0.432999 -2.158325 21 6 0 -3.307283 2.438482 1.413060 22 6 0 2.416517 -1.173449 2.389559 23 6 0 -5.651667 -0.795627 -1.169313 24 6 0 3.974130 -0.574150 0.479262 25 6 0 -2.994009 3.608052 -0.292421 26 6 0 5.158277 -0.666275 1.223023 27 6 0 4.034622 -0.132280 -0.848717 28 6 0 6.375585 -0.316953 0.660461 29 6 0 5.247470 0.218051 -1.422683 30 6 0 6.421304 0.127373 -0.666621 31 6 0 7.681993 0.488634 -1.256366 32 1 0 -1.519274 -1.969136 1.058044 33 1 0 -0.343964 1.144539 1.132527 34 1 0 -1.719485 0.407369 1.993868 35 1 0 -0.125532 -2.073288 -1.665981 36 1 0 -1.773749 -2.651116 -1.336017 37 1 0 -0.383483 -3.455188 -0.582679 38 1 0 -1.026872 1.242007 -1.341420 39 1 0 -2.694953 0.040080 -2.559035 40 1 0 -5.980308 -1.249776 0.919858 41 1 0 -5.093322 -0.309571 -3.178865 42 1 0 -3.675405 1.985391 2.323091 43 1 0 3.095855 -1.143147 3.228501 44 1 0 -3.115503 4.364834 -1.054012 45 1 0 5.135492 -1.024542 2.246381 46 1 0 3.117833 -0.065126 -1.422338 47 1 0 7.289728 -0.391448 1.238441 48 1 0 5.291176 0.562175 -2.449894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445414 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531036 4.239654 6.295539 0.000000 5 N 4.975617 3.364841 6.045292 2.987483 0.000000 6 N 2.561240 5.341587 8.682257 3.077903 4.877426 7 N 5.885759 4.489162 6.301560 2.864132 1.349064 8 N 7.045240 4.506624 5.880761 4.817474 2.186414 9 N 9.345176 12.848762 15.737088 9.506101 11.255071 10 C 3.802557 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387200 3.818183 12 C 3.569861 2.876206 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826786 14 C 3.953182 4.138206 6.363372 2.816327 5.007993 15 C 1.744520 4.162373 7.820906 2.981158 4.309194 16 C 5.225497 1.351396 3.585403 3.725988 3.282358 17 C 6.219730 3.611927 3.610847 2.754460 3.633310 18 C 2.534987 6.261308 9.942825 4.323535 5.697277 19 C 6.536940 2.337042 2.342702 4.862712 4.317486 20 C 7.373944 4.107466 2.352166 4.144185 4.592820 21 C 5.820457 3.388506 5.775640 4.225207 1.341412 22 C 1.715252 6.012490 10.130049 5.046907 5.833384 23 C 7.480774 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642668 11.096970 5.128696 6.702042 25 C 7.009186 4.999577 6.173473 4.079815 2.086778 26 C 4.698377 8.733079 12.401900 6.498221 7.844386 27 C 4.972928 8.058710 11.025199 4.852391 6.794092 28 C 6.073654 10.008231 13.503632 7.428495 8.889362 29 C 6.290335 9.423637 12.245665 6.034913 7.974617 30 C 6.755899 10.316953 13.431638 7.228298 8.946101 31 C 8.189582 11.715886 14.696720 8.467434 10.208055 32 H 2.789336 2.387926 6.069233 3.304451 4.041704 33 H 3.266275 3.868750 7.410754 2.536767 2.078903 34 H 3.217819 2.282792 6.429084 3.350262 2.061184 35 H 4.400577 4.968491 6.901311 2.509483 5.192073 36 H 4.818514 3.951878 5.428565 3.121842 5.134175 37 H 3.891691 4.675446 7.063163 3.837186 5.915727 38 H 5.159572 4.537281 6.319718 0.973349 2.547317 39 H 6.419041 4.489471 4.494647 2.348309 3.909148 40 H 6.954443 2.580191 2.608400 5.832409 4.986756 41 H 8.326221 5.190388 2.590311 4.773605 5.423321 42 H 5.678133 2.970651 5.834087 4.872694 2.128573 43 H 2.451378 6.819461 11.090353 6.079001 6.631207 44 H 7.964983 5.998661 6.591553 4.682997 3.127547 45 H 4.424012 8.706426 12.639575 6.988053 8.073775 46 H 4.904936 7.434788 10.098801 3.924140 6.122180 47 H 6.774502 10.870067 14.500125 8.468465 9.802285 48 H 7.116493 9.901237 12.364635 6.202817 8.290161 6 7 8 9 10 6 N 0.000000 7 N 5.225623 0.000000 8 N 7.050561 2.253753 0.000000 9 N 7.614917 10.961658 13.053384 0.000000 10 C 3.213016 2.969888 4.411983 10.375389 0.000000 11 C 2.488334 4.469042 5.834456 10.047121 1.555562 12 C 3.591856 2.427778 3.601612 10.461398 1.547727 13 C 4.647754 3.294022 4.151080 11.798181 1.531823 14 C 2.992565 5.403208 6.895978 10.063241 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534487 16 C 5.514888 4.082815 4.243686 12.912059 2.561590 17 C 5.450031 3.618734 4.525166 12.160170 2.551340 18 C 1.380664 6.099186 7.854017 6.862615 4.405223 19 C 6.840254 4.972886 4.702955 14.201795 3.854640 20 C 6.787295 4.587614 4.959601 13.510381 3.842477 21 C 6.102285 2.198889 1.322884 12.519913 3.526189 22 C 2.315815 6.493646 7.949211 7.761744 4.760265 23 C 7.360933 5.157846 5.022054 14.446036 4.320756 24 C 2.460670 6.876057 8.792987 5.387731 5.527261 25 C 6.533003 1.321992 1.355537 12.114288 4.072712 26 C 3.739889 8.073931 9.903713 4.831544 6.815689 27 C 2.842165 6.700563 8.798361 4.832249 5.589735 28 C 4.878116 8.966665 10.885093 3.509109 7.921708 29 C 4.226461 7.748148 9.886528 3.508771 6.890829 30 C 5.071105 8.820015 10.876316 2.595985 7.953024 31 C 6.475042 9.979708 12.061773 1.158054 9.283231 32 H 3.328726 4.933639 5.913547 10.941380 2.140798 33 H 3.036076 2.721165 4.204819 9.490986 2.159727 34 H 3.997842 3.302552 3.914442 11.069084 2.200615 35 H 2.752183 5.337381 7.093713 9.272766 2.810000 36 H 4.032611 5.492248 6.787108 11.025760 2.769229 37 H 3.215119 6.409205 7.848727 10.085253 3.494362 38 H 3.798610 2.054949 4.152481 9.742894 1.936758 39 H 5.212534 3.575637 4.906690 11.446106 2.725144 40 H 7.583317 5.776812 5.185213 15.052503 4.715148 41 H 7.523227 5.201949 5.603939 13.908999 4.717967 42 H 6.402003 3.226326 2.155210 13.075759 3.916651 43 H 3.358726 7.324272 8.676903 7.724879 5.770724 44 H 7.266050 2.101914 2.151016 12.363389 4.910842 45 H 4.092522 8.464601 10.136512 5.635981 7.100450 46 H 2.469933 5.935517 8.095178 5.651433 4.806779 47 H 5.842848 9.923473 11.779769 3.488964 8.902718 48 H 4.861746 7.896832 10.098070 3.487767 7.225410 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507546 2.889625 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840432 4.494160 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425491 5.880541 4.269912 2.216366 19 C 4.441281 4.372692 2.449614 4.853840 5.829519 20 C 4.723228 4.816232 2.436807 4.643017 6.145021 21 C 4.797930 2.527923 3.431185 6.002915 5.394143 22 C 3.914102 4.506449 6.162370 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161712 6.512798 24 C 4.940130 5.573222 7.019832 5.312447 3.585361 25 C 5.598245 3.473894 4.010408 6.515990 6.180260 26 C 6.159325 6.718537 8.317242 6.569410 4.720261 27 C 5.225436 5.825478 7.025056 5.364886 4.127873 28 C 7.354486 7.858202 9.422650 7.643697 5.971465 29 C 6.588828 7.107242 8.299314 6.631944 5.513515 30 C 7.537653 8.026567 9.413854 7.669600 6.301485 31 C 8.921572 9.364565 10.722445 8.981611 7.721616 32 H 1.094993 2.806389 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721695 1.089874 2.897556 4.203640 3.033773 35 H 2.160619 4.172500 3.509754 1.090490 2.738069 36 H 2.170086 4.239837 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722376 38 H 3.227567 2.450112 2.685730 3.766531 3.750314 39 H 3.735347 3.917147 2.133605 3.577868 4.908519 40 H 5.159344 5.044443 3.426075 5.645409 6.479982 41 H 5.604230 5.735566 3.423560 5.339521 6.999166 42 H 4.942072 2.860788 3.752222 6.229845 5.529016 43 H 4.948849 5.364154 7.159069 5.825738 3.494277 44 H 6.457699 4.456991 4.797617 7.243172 7.037810 45 H 6.334158 6.888488 8.583720 6.863461 4.839118 46 H 4.581200 5.216558 6.173966 4.623374 3.728222 47 H 8.291626 8.766147 10.410432 8.612444 6.866410 48 H 7.060605 7.544458 8.550620 6.972576 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402356 4.185115 6.870459 4.129391 4.804894 22 C 6.652442 7.247172 1.368381 8.008079 8.521570 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745841 1.475048 9.258358 9.117001 25 C 4.534501 4.153216 7.384870 5.130987 4.785576 26 C 9.126021 9.106639 2.508039 10.487483 10.473718 27 C 8.099621 7.516349 2.484433 9.395694 8.888633 28 C 10.322054 10.101083 3.778904 11.674911 11.479507 29 C 9.423134 8.687903 3.763851 10.700842 10.047470 30 C 10.454442 9.913563 4.266656 11.771161 11.286222 31 C 11.808447 11.139272 5.704570 13.109707 12.500547 32 H 2.766011 3.846956 4.314984 3.986053 4.811898 33 H 4.123139 4.470986 3.660356 5.449163 5.722578 34 H 2.941983 4.210033 4.681538 4.229804 5.209821 35 H 4.551008 3.774223 4.071748 5.567080 4.933140 36 H 3.380590 2.959059 5.335421 4.155651 3.803338 37 H 4.574051 4.589827 4.289933 5.531758 5.540669 38 H 3.962581 2.851110 4.918157 5.012432 4.165156 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839241 2.167384 8.869597 3.400585 1.083204 42 H 3.335840 4.693610 7.095666 3.997790 5.204849 43 H 7.568028 8.282263 2.213721 8.915169 9.545096 44 H 5.408740 4.672487 8.125403 5.877647 5.188100 45 H 9.249410 9.498269 2.735433 10.614255 10.840254 46 H 7.331022 6.551325 2.673530 8.582150 7.912591 47 H 11.258032 11.134459 4.655150 12.619841 12.511579 48 H 9.762343 8.771809 4.633909 10.984349 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838236 0.000000 23 C 4.756496 8.826320 0.000000 24 C 7.935168 2.536642 9.768461 0.000000 25 C 2.091578 7.702569 5.217708 8.163410 0.000000 26 C 9.018942 3.022462 11.072258 1.401382 9.328783 27 C 8.101112 3.766793 9.714269 1.400870 7.981304 28 C 10.095383 4.404269 12.175057 2.421977 10.203085 29 C 9.282001 4.948106 10.949106 2.422059 8.982849 30 C 10.213309 5.202951 12.118633 2.791746 10.045062 31 C 11.475710 6.616685 13.395649 4.229676 11.164093 32 H 4.769707 4.230426 4.838896 5.697233 5.924831 33 H 3.245650 3.817519 6.102002 4.693249 3.888716 34 H 2.642699 4.445455 5.187964 5.972827 4.134719 35 H 6.321400 4.870229 5.693616 4.863816 6.510949 36 H 5.984409 5.798426 4.302194 6.375511 6.461835 37 H 6.875095 4.677664 5.930528 5.330750 7.535812 38 H 3.770807 5.622416 5.056709 5.623462 3.250876 39 H 4.680258 7.217226 3.372224 7.354263 4.237617 40 H 4.581654 8.524818 2.163075 9.987063 5.829759 41 H 5.641587 9.388893 2.141564 9.781133 5.299664 42 H 1.081186 6.862522 4.882270 8.274439 3.152496 43 H 7.558046 1.079927 9.796973 2.941673 8.488653 44 H 3.135929 8.551842 5.751155 8.775385 1.080509 45 H 9.163372 2.726811 11.317339 2.162018 9.695113 46 H 7.455846 4.031226 8.803510 2.146726 7.219665 47 H 10.969759 5.068015 13.169675 3.406306 11.139784 48 H 9.611266 5.890362 11.100871 3.406729 9.087153 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152686 8.075679 7.531707 8.391818 33 H 5.793262 4.972687 6.892833 6.217042 7.073925 34 H 7.003608 6.440595 8.236066 7.761902 8.569075 35 H 6.184227 4.662866 7.124715 5.846245 6.978731 36 H 7.651226 6.349738 8.708955 7.585325 8.679112 37 H 6.461401 5.534632 7.555059 6.775391 7.690704 38 H 6.962325 5.267841 7.825232 6.357866 7.561289 39 H 8.745062 6.945652 9.631577 8.025276 9.311014 40 H 11.157977 10.231104 12.393770 11.563088 12.578292 41 H 11.162398 9.422334 12.094474 10.502120 11.793595 42 H 9.288456 8.601710 10.444498 9.837276 10.692714 43 H 2.915979 4.304282 4.246653 5.302435 5.276818 44 H 9.947481 8.449289 10.720975 9.341897 10.443028 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399584 3.328945 0.000000 34 H 9.947785 2.561958 1.782522 0.000000 35 H 8.227313 3.061646 4.270103 4.699877 0.000000 36 H 9.963706 2.502275 4.748157 4.521660 1.777465 37 H 9.003305 2.488040 4.909276 4.831444 1.774747 38 H 8.741804 4.038729 2.568323 3.507204 3.450933 39 H 10.468006 4.301445 4.513824 4.670692 3.444676 40 H 13.943331 4.520774 6.127507 4.696194 6.453150 41 H 12.943794 5.786135 6.577153 6.217229 5.484382 42 H 12.001803 4.678411 3.636341 2.534593 6.707247 43 H 6.618867 5.166484 4.632382 5.207295 5.932828 44 H 11.473962 6.864977 4.778356 5.186518 7.124876 45 H 4.587330 6.825710 5.997501 7.007485 6.639639 46 H 4.600625 5.592880 4.469303 5.940822 3.822498 47 H 2.674411 8.950986 7.787408 9.076051 8.139431 48 H 2.673186 8.068172 6.702813 8.301829 6.074612 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801383 0.000000 39 H 3.096276 4.633117 2.389499 0.000000 40 H 4.974722 6.200477 5.988229 4.955803 0.000000 41 H 4.460771 6.230382 4.724363 2.501723 4.297704 42 H 6.205043 6.991434 4.582138 5.346089 4.212830 43 H 6.842648 5.654770 6.600759 8.272185 9.365785 44 H 7.148663 8.296917 3.767895 4.598419 6.605082 45 H 7.950907 6.661134 7.482265 9.248854 11.196937 46 H 5.533749 4.945378 4.346691 5.923819 9.469184 47 H 9.689198 8.460564 8.859441 10.691159 13.301581 48 H 7.840863 7.199129 6.450474 8.003921 11.903140 41 42 43 44 45 41 H 0.000000 42 H 6.127712 0.000000 43 H 10.431289 7.513819 0.000000 44 H 5.502439 4.168940 9.341239 0.000000 45 H 11.600564 9.311148 2.266880 10.393117 0.000000 46 H 8.400488 8.023773 4.774193 7.656023 4.295454 47 H 13.147593 11.272088 4.702548 11.668178 2.461195 48 H 10.446489 10.257022 6.322320 9.331718 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306697946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2254 2122. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000763 -0.000003128 -0.000002003 2 9 0.000000496 -0.000002411 -0.000000157 3 9 -0.000000335 0.000001273 0.000000661 4 8 -0.000000344 0.000001459 0.000000677 5 7 0.000000114 -0.000001009 0.000002901 6 7 0.000000248 -0.000000143 -0.000001563 7 7 -0.000000468 0.000000124 0.000004257 8 7 -0.000000317 -0.000001082 0.000005294 9 7 -0.000000402 0.000002779 -0.000001202 10 6 -0.000000070 0.000000016 0.000000299 11 6 0.000000176 -0.000000416 -0.000001565 12 6 0.000000140 -0.000001287 0.000001527 13 6 -0.000000157 0.000000309 0.000000357 14 6 -0.000000054 0.000001001 -0.000002725 15 6 0.000000200 -0.000001164 -0.000001611 16 6 0.000000271 -0.000000851 0.000000143 17 6 -0.000000408 0.000001910 0.000000759 18 6 0.000000449 -0.000001115 -0.000001607 19 6 0.000000122 -0.000000609 0.000000303 20 6 -0.000000491 0.000002264 0.000000761 21 6 0.000000439 -0.000002256 0.000003981 22 6 0.000000710 -0.000002772 -0.000002071 23 6 -0.000000259 0.000000986 0.000000545 24 6 0.000000070 -0.000000327 -0.000001622 25 6 -0.000000075 0.000000050 0.000005117 26 6 0.000000367 -0.000001146 -0.000002064 27 6 -0.000000160 0.000001353 -0.000001070 28 6 0.000000237 -0.000000320 -0.000002107 29 6 -0.000000259 0.000002134 -0.000000857 30 6 -0.000000036 0.000001312 -0.000001415 31 6 -0.000000744 0.000001978 -0.000001073 32 1 0.000000418 -0.000001416 -0.000001914 33 1 0.000000182 -0.000001458 0.000001594 34 1 0.000000494 -0.000002595 0.000001023 35 1 -0.000000259 0.000002014 -0.000002413 36 1 -0.000000140 0.000001476 -0.000002685 37 1 0.000000115 0.000000653 -0.000004022 38 1 -0.000000423 0.000001509 0.000001873 39 1 -0.000000668 0.000002897 0.000000842 40 1 0.000000314 -0.000001598 0.000000108 41 1 -0.000000793 0.000003478 0.000001022 42 1 0.000000392 -0.000003138 0.000003513 43 1 0.000000895 -0.000003739 -0.000002085 44 1 -0.000000643 0.000001069 0.000006230 45 1 0.000000651 -0.000002432 -0.000002434 46 1 -0.000000369 0.000001997 -0.000000761 47 1 0.000000306 -0.000001039 -0.000002238 48 1 -0.000000696 0.000003409 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001718 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 0.000000073 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 50 DE= 5.46D-12 DEPred=-2.53D-11 R=-2.15D-01 Trust test=-2.15D-01 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00233 0.00355 0.00523 0.00559 Eigenvalues --- 0.00790 0.00939 0.01269 0.01460 0.01492 Eigenvalues --- 0.01563 0.01824 0.01932 0.02090 0.02103 Eigenvalues --- 0.02148 0.02155 0.02186 0.02189 0.02194 Eigenvalues --- 0.02199 0.02208 0.02216 0.02230 0.02238 Eigenvalues --- 0.02262 0.02273 0.02282 0.02300 0.02364 Eigenvalues --- 0.02483 0.02504 0.02580 0.02804 0.04054 Eigenvalues --- 0.04874 0.05074 0.05267 0.05634 0.05674 Eigenvalues --- 0.05712 0.05851 0.06697 0.06817 0.07068 Eigenvalues --- 0.07766 0.08444 0.08676 0.09221 0.12296 Eigenvalues --- 0.14024 0.14968 0.15353 0.15950 0.15976 Eigenvalues --- 0.15991 0.16000 0.16005 0.16005 0.16010 Eigenvalues --- 0.16022 0.16039 0.16099 0.16277 0.17243 Eigenvalues --- 0.17449 0.19744 0.20501 0.20628 0.22058 Eigenvalues --- 0.22457 0.22750 0.23112 0.23693 0.24063 Eigenvalues --- 0.24261 0.24310 0.24776 0.24916 0.25011 Eigenvalues --- 0.25317 0.25950 0.25963 0.26854 0.27836 Eigenvalues --- 0.28201 0.28683 0.29564 0.30804 0.31555 Eigenvalues --- 0.32521 0.33631 0.34000 0.34077 0.34554 Eigenvalues --- 0.34572 0.34638 0.34803 0.34945 0.35123 Eigenvalues --- 0.35466 0.35494 0.35531 0.35615 0.35659 Eigenvalues --- 0.35695 0.35738 0.35921 0.36172 0.36381 Eigenvalues --- 0.36989 0.39970 0.40494 0.41996 0.42484 Eigenvalues --- 0.42849 0.43379 0.44201 0.46039 0.46100 Eigenvalues --- 0.46521 0.46798 0.47333 0.47489 0.47720 Eigenvalues --- 0.48147 0.49223 0.49638 0.50136 0.52331 Eigenvalues --- 0.52902 0.53296 0.55087 0.56555 0.60440 Eigenvalues --- 0.63385 0.65696 1.30041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.11397193D-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: 0.36763 0.63237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 -0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 -0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 0.00000 0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 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0.00000 0.00000 1.92501 A55 2.13965 0.00000 -0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 0.00000 -0.00000 0.00000 -0.00000 1.92124 A58 2.10960 -0.00000 0.00000 -0.00000 0.00000 2.10960 A59 2.25230 -0.00000 -0.00000 0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 -0.00000 -0.00000 0.00000 -0.00000 2.13466 A63 2.11788 0.00000 -0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 0.00000 -0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 0.00000 -0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 -0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09992 0.00000 -0.00000 0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 -0.00000 0.00000 2.07693 A72 2.10574 -0.00000 -0.00000 0.00000 -0.00000 2.10574 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.740792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550222 2.613110 2 9 0 -3.555636 -0.925039 1.740167 3 9 0 -6.938571 -0.986902 -1.491855 4 8 0 -0.783426 0.307265 -1.221411 5 7 0 -2.204349 2.004703 0.784762 6 7 0 1.569342 -1.036721 0.238610 7 7 0 -1.995099 2.742731 -0.324969 8 7 0 -3.830412 3.466183 0.764822 9 7 0 8.697222 0.779588 -1.731494 10 6 0 -1.506736 -0.179296 -0.116407 11 6 0 -0.867494 -1.537584 0.291265 12 6 0 -1.388215 0.834175 1.047333 13 6 0 -2.976246 -0.397456 -0.489805 14 6 0 -0.783598 -2.491045 -0.903347 15 6 0 0.498881 -1.349174 0.899720 16 6 0 -3.934663 -0.764737 0.452955 17 6 0 -3.420157 -0.237151 -1.803062 18 6 0 2.669323 -0.932466 1.066503 19 6 0 -5.270034 -0.968933 0.152503 20 6 0 -4.751861 -0.433005 -2.158324 21 6 0 -3.307290 2.438481 1.413047 22 6 0 2.416520 -1.173447 2.389561 23 6 0 -5.651666 -0.795632 -1.169311 24 6 0 3.974131 -0.574149 0.479263 25 6 0 -2.994012 3.608050 -0.292434 26 6 0 5.158282 -0.666305 1.223013 27 6 0 4.034619 -0.132248 -0.848706 28 6 0 6.375591 -0.316985 0.660450 29 6 0 5.247466 0.218082 -1.422672 30 6 0 6.421305 0.127373 -0.666621 31 6 0 7.681994 0.488631 -1.256367 32 1 0 -1.519273 -1.969131 1.058051 33 1 0 -0.343966 1.144545 1.132527 34 1 0 -1.719487 0.407377 1.993868 35 1 0 -0.125533 -2.073290 -1.665975 36 1 0 -1.773749 -2.651119 -1.336007 37 1 0 -0.383481 -3.455187 -0.582668 38 1 0 -1.026871 1.242006 -1.341422 39 1 0 -2.694953 0.040076 -2.559034 40 1 0 -5.980307 -1.249777 0.919861 41 1 0 -5.093321 -0.309579 -3.178864 42 1 0 -3.675417 1.985390 2.323076 43 1 0 3.095859 -1.143146 3.228502 44 1 0 -3.115505 4.364830 -1.054027 45 1 0 5.135500 -1.024599 2.246362 46 1 0 3.117826 -0.065069 -1.422318 47 1 0 7.289737 -0.391505 1.238422 48 1 0 5.291169 0.562231 -2.449875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741152 4.679107 0.000000 4 O 4.531037 4.239654 6.295540 0.000000 5 N 4.975621 3.364842 6.045291 2.987482 0.000000 6 N 2.561240 5.341586 8.682257 3.077902 4.877426 7 N 5.885761 4.489164 6.301564 2.864132 1.349064 8 N 7.045245 4.506621 5.880749 4.817469 2.186414 9 N 9.345175 12.848763 15.737088 9.506101 11.255074 10 C 3.802558 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569865 2.876206 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826785 14 C 3.953180 4.138204 6.363371 2.816328 5.007993 15 C 1.744520 4.162373 7.820906 2.981158 4.309195 16 C 5.225499 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611926 3.610847 2.754461 3.633309 18 C 2.534987 6.261308 9.942826 4.323535 5.697281 19 C 6.536941 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592819 21 C 5.820463 3.388503 5.775630 4.225203 1.341412 22 C 1.715253 6.012492 10.130051 5.046909 5.833391 23 C 7.480775 3.588196 1.340426 4.991880 4.852244 24 C 3.981016 7.642669 11.096970 5.128697 6.702046 25 C 7.009190 4.999578 6.173471 4.079812 2.086778 26 C 4.698378 8.733084 12.401901 6.498226 7.844405 27 C 4.972927 8.058706 11.025197 4.852385 6.794078 28 C 6.073655 10.008235 13.503633 7.428500 8.889378 29 C 6.290334 9.423634 12.245664 6.034909 7.974605 30 C 6.755899 10.316954 13.431638 7.228298 8.946104 31 C 8.189582 11.715886 14.696720 8.467435 10.208058 32 H 2.789336 2.387924 6.069233 3.304451 4.041704 33 H 3.266279 3.868750 7.410754 2.536767 2.078903 34 H 3.217823 2.282791 6.429084 3.350262 2.061184 35 H 4.400577 4.968489 6.901308 2.509483 5.192072 36 H 4.818512 3.951875 5.428563 3.121844 5.134175 37 H 3.891688 4.675444 7.063162 3.837186 5.915727 38 H 5.159573 4.537281 6.319720 0.973349 2.547316 39 H 6.419042 4.489470 4.494647 2.348309 3.909146 40 H 6.954444 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773606 5.423319 42 H 5.678140 2.970644 5.834072 4.872690 2.128573 43 H 2.451378 6.819464 11.090355 6.079003 6.631215 44 H 7.964987 5.998662 6.591553 4.682995 3.127547 45 H 4.424013 8.706434 12.639577 6.988061 8.073805 46 H 4.904935 7.434780 10.098799 3.924126 6.122149 47 H 6.774503 10.870074 14.500126 8.468472 9.802310 48 H 7.116491 9.901231 12.364634 6.202809 8.290138 6 7 8 9 10 6 N 0.000000 7 N 5.225621 0.000000 8 N 7.050560 2.253753 0.000000 9 N 7.614917 10.961659 13.053390 0.000000 10 C 3.213015 2.969889 4.411979 10.375390 0.000000 11 C 2.488334 4.469042 5.834452 10.047120 1.555562 12 C 3.591856 2.427778 3.601611 10.461401 1.547727 13 C 4.647754 3.294025 4.151072 11.798181 1.531823 14 C 2.992565 5.403209 6.895972 10.063241 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082818 4.243679 12.912059 2.561590 17 C 5.450030 3.618736 4.525155 12.160170 2.551340 18 C 1.380664 6.099188 7.854023 6.862615 4.405224 19 C 6.840253 4.972889 4.702946 14.201796 3.854640 20 C 6.787294 4.587617 4.959588 13.510381 3.842477 21 C 6.102285 2.198889 1.322884 12.519919 3.526185 22 C 2.315815 6.493651 7.949221 7.761743 4.760267 23 C 7.360933 5.157850 5.022042 14.446036 4.320756 24 C 2.460670 6.876059 8.792993 5.387730 5.527262 25 C 6.533001 1.321992 1.355537 12.114291 4.072710 26 C 3.739886 8.073948 9.903738 4.831544 6.815694 27 C 2.842168 6.700545 8.798346 4.832249 5.589730 28 C 4.878114 8.966680 10.885116 3.509109 7.921713 29 C 4.226463 7.748132 9.886514 3.508771 6.890826 30 C 5.071104 8.820015 10.876322 2.595985 7.953025 31 C 6.475042 9.979709 12.061779 1.158054 9.283231 32 H 3.328726 4.933639 5.913543 10.941380 2.140798 33 H 3.036076 2.721164 4.204821 9.490989 2.159728 34 H 3.997843 3.302552 3.914442 11.069087 2.200615 35 H 2.752184 5.337381 7.093706 9.272767 2.810000 36 H 4.032611 5.492250 6.787101 11.025761 2.769230 37 H 3.215119 6.409205 7.848722 10.085251 3.494362 38 H 3.798608 2.054949 4.152477 9.742894 1.936758 39 H 5.212534 3.575638 4.906679 11.446106 2.725144 40 H 7.583317 5.776816 5.185206 15.052503 4.715148 41 H 7.523226 5.201951 5.603925 13.908999 4.717967 42 H 6.402004 3.226326 2.155210 13.075767 3.916646 43 H 3.358726 7.324278 8.676916 7.724878 5.770728 44 H 7.266048 2.101914 2.151016 12.363391 4.910840 45 H 4.092518 8.464630 10.136551 5.635981 7.100458 46 H 2.469938 5.935480 8.095143 5.651433 4.806768 47 H 5.842845 9.923497 11.779803 3.488965 8.902725 48 H 4.861748 7.896804 10.098042 3.487766 7.225403 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507546 2.889626 3.861742 2.489914 0.000000 16 C 3.167169 3.064995 1.393648 3.840430 4.494160 17 C 3.548720 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425495 5.880542 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829519 20 C 4.723228 4.816232 2.436807 4.643017 6.145021 21 C 4.797926 2.527923 3.431177 6.002910 5.394143 22 C 3.914102 4.506455 6.162372 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161710 6.512798 24 C 4.940130 5.573225 7.019832 5.312446 3.585360 25 C 5.598244 3.473894 4.010405 6.515988 6.180259 26 C 6.159323 6.718552 8.317245 6.569400 4.720259 27 C 5.225439 5.825467 7.025053 5.364897 4.127874 28 C 7.354484 7.858214 9.422654 7.643689 5.971464 29 C 6.588830 7.107233 8.299311 6.631953 5.513516 30 C 7.537653 8.026569 9.413855 7.669600 6.301485 31 C 8.921572 9.364568 10.722446 8.981611 7.721615 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721695 1.089874 2.897556 4.203640 3.033775 35 H 2.160619 4.172501 3.509752 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766532 3.750314 39 H 3.735347 3.917146 2.133604 3.577869 4.908520 40 H 5.159343 5.044443 3.426075 5.645407 6.479982 41 H 5.604231 5.735566 3.423560 5.339521 6.999166 42 H 4.942068 2.860788 3.752212 6.229838 5.529017 43 H 4.948849 5.364161 7.159072 5.825736 3.494277 44 H 6.457698 4.456991 4.797615 7.243170 7.037809 45 H 6.334153 6.888511 8.583725 6.863443 4.839115 46 H 4.581205 5.216534 6.173959 4.623397 3.728225 47 H 8.291623 8.766166 10.410437 8.612431 6.866409 48 H 7.060609 7.544441 8.550615 6.972591 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767542 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402349 4.185105 6.870464 4.129383 4.804883 22 C 6.652444 7.247174 1.368380 8.008081 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745842 1.475048 9.258359 9.117001 25 C 4.534500 4.153212 7.384873 5.130986 4.785572 26 C 9.126024 9.106641 2.508038 10.487485 10.473719 27 C 8.099618 7.516347 2.484433 9.395691 8.888632 28 C 10.322057 10.101086 3.778904 11.674914 11.479509 29 C 9.423131 8.687901 3.763851 10.700840 10.047469 30 C 10.454443 9.913563 4.266655 11.771161 11.286223 31 C 11.808447 11.139272 5.704569 13.109707 12.500547 32 H 2.766010 3.846957 4.314983 3.986053 4.811899 33 H 4.123140 4.470986 3.660361 5.449164 5.722578 34 H 2.941983 4.210032 4.681542 4.229803 5.209820 35 H 4.551005 3.774221 4.071748 5.567078 4.933138 36 H 3.380588 2.959061 5.335420 4.155649 3.803339 37 H 4.574050 4.589827 4.289930 5.531757 5.540669 38 H 3.962582 2.851111 4.918158 5.012433 4.165157 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869598 3.400585 1.083204 42 H 3.335829 4.693598 7.095673 3.997776 5.204835 43 H 7.568031 8.282266 2.213721 8.915171 9.545098 44 H 5.408740 4.672483 8.125406 5.877647 5.188097 45 H 9.249416 9.498272 2.735432 10.614258 10.840256 46 H 7.331015 6.551320 2.673530 8.582145 7.912588 47 H 11.258037 11.134463 4.655150 12.619844 12.511581 48 H 9.762338 8.771805 4.633909 10.984345 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756486 8.826322 0.000000 24 C 7.935174 2.536641 9.768461 0.000000 25 C 2.091578 7.702576 5.217706 8.163413 0.000000 26 C 9.018965 3.022464 11.072259 1.401382 9.328805 27 C 8.101099 3.766791 9.714267 1.400870 7.981286 28 C 10.095404 4.404270 12.175058 2.421976 10.203105 29 C 9.281990 4.948104 10.949105 2.422059 8.982833 30 C 10.213315 5.202950 12.118633 2.791746 10.045064 31 C 11.475716 6.616684 13.395649 4.229676 11.164096 32 H 4.769704 4.230426 4.838896 5.697233 5.924830 33 H 3.245652 3.817526 6.102002 4.693253 3.888716 34 H 2.642699 4.445462 5.187964 5.972831 4.134719 35 H 6.321395 4.870228 5.693614 4.863817 6.510945 36 H 5.984403 5.798425 4.302193 6.375511 6.461833 37 H 6.875090 4.677659 5.930528 5.330747 7.535809 38 H 3.770804 5.622419 5.056710 5.623463 3.250874 39 H 4.680249 7.217228 3.372224 7.354264 4.237611 40 H 4.581647 8.524819 2.163075 9.987063 5.829759 41 H 5.641576 9.388894 2.141564 9.781133 5.299660 42 H 1.081186 6.862534 4.882255 8.274446 3.152496 43 H 7.558059 1.079927 9.796976 2.941672 8.488662 44 H 3.135929 8.551849 5.751154 8.775388 1.080509 45 H 9.163408 2.726814 11.317341 2.162018 9.695148 46 H 7.455815 4.031223 8.803507 2.146726 7.219626 47 H 10.969790 5.068017 13.169678 3.406306 11.139814 48 H 9.611243 5.890359 11.100868 3.406729 9.087122 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805462 6.152688 8.075676 7.531710 8.391817 33 H 5.793280 4.972674 6.892849 6.217032 7.073928 34 H 7.003622 6.440587 8.236078 7.761895 8.569078 35 H 6.184218 4.662878 7.124708 5.846256 6.978732 36 H 7.651217 6.349749 8.708947 7.585334 8.679113 37 H 6.461384 5.534646 7.555045 6.775403 7.690701 38 H 6.962335 5.267829 7.825241 6.357856 7.561289 39 H 8.745064 6.945650 9.631580 8.025274 9.311015 40 H 11.157979 10.231101 12.393772 11.563086 12.578292 41 H 11.162398 9.422333 12.094475 10.502120 11.793595 42 H 9.288480 8.601700 10.444520 9.837268 10.692722 43 H 2.915982 4.304278 4.246654 5.302431 5.276817 44 H 9.947502 8.449269 10.720995 9.341879 10.443030 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399587 3.328945 0.000000 34 H 9.947787 2.561958 1.782522 0.000000 35 H 8.227314 3.061646 4.270104 4.699877 0.000000 36 H 9.963707 2.502275 4.748158 4.521660 1.777465 37 H 9.003302 2.488041 4.909276 4.831444 1.774747 38 H 8.741804 4.038729 2.568323 3.507204 3.450932 39 H 10.468007 4.301446 4.513824 4.670691 3.444675 40 H 13.943331 4.520773 6.127507 4.696193 6.453146 41 H 12.943794 5.786136 6.577153 6.217229 5.484380 42 H 12.001811 4.678405 3.636344 2.534593 6.707241 43 H 6.618866 5.166484 4.632390 5.207302 5.932827 44 H 11.473964 6.864975 4.778356 5.186518 7.124872 45 H 4.587331 6.825704 5.997530 7.007507 6.639624 46 H 4.600625 5.592886 4.469273 5.940802 3.822525 47 H 2.674411 8.950983 7.787431 9.076069 8.139419 48 H 2.673186 8.068176 6.702793 8.301815 6.074630 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801383 0.000000 39 H 3.096279 4.633118 2.389500 0.000000 40 H 4.974719 6.200475 5.988230 4.955803 0.000000 41 H 4.460772 6.230383 4.724365 2.501723 4.297704 42 H 6.205034 6.991428 4.582135 5.346078 4.212817 43 H 6.842646 5.654765 6.600762 8.272187 9.365787 44 H 7.148662 8.296915 3.767893 4.598414 6.605084 45 H 7.950890 6.661105 7.482280 9.248857 11.196940 46 H 5.533770 4.945408 4.346666 5.923814 9.469179 47 H 9.689185 8.460543 8.859454 10.691162 13.301585 48 H 7.840879 7.199150 6.450457 8.003918 11.903136 41 42 43 44 45 41 H 0.000000 42 H 6.127697 0.000000 43 H 10.431291 7.513834 0.000000 44 H 5.502435 4.168940 9.341247 0.000000 45 H 11.600565 9.311186 2.266890 10.393152 0.000000 46 H 8.400486 8.023747 4.774187 7.655982 4.295454 47 H 13.147594 11.272120 4.702552 11.668209 2.461196 48 H 10.446488 10.257003 6.322315 9.331684 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307952362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3131 2891. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000874 -0.000003346 -0.000002007 2 9 0.000000505 -0.000002418 -0.000000101 3 9 -0.000000287 0.000001285 0.000000664 4 8 -0.000000387 0.000001409 0.000000691 5 7 -0.000000047 -0.000001164 0.000003241 6 7 0.000000089 -0.000000323 -0.000001638 7 7 -0.000000111 0.000000282 0.000003911 8 7 0.000000123 -0.000001251 0.000005433 9 7 -0.000000514 0.000002748 -0.000001144 10 6 0.000000002 -0.000000039 0.000000212 11 6 0.000000124 -0.000000390 -0.000001557 12 6 0.000000211 -0.000001428 0.000001462 13 6 -0.000000079 0.000000353 0.000000399 14 6 -0.000000027 0.000001010 -0.000002740 15 6 0.000000379 -0.000000930 -0.000001655 16 6 0.000000153 -0.000000871 0.000000106 17 6 -0.000000413 0.000001929 0.000000721 18 6 0.000000259 -0.000001178 -0.000001719 19 6 0.000000153 -0.000000606 0.000000297 20 6 -0.000000506 0.000002267 0.000000776 21 6 0.000000050 -0.000001952 0.000003856 22 6 0.000000636 -0.000002652 -0.000001829 23 6 -0.000000288 0.000000969 0.000000576 24 6 0.000000226 -0.000000314 -0.000001613 25 6 -0.000000604 0.000000081 0.000005259 26 6 0.000000410 -0.000001125 -0.000001971 27 6 -0.000000222 0.000001321 -0.000001143 28 6 0.000000181 -0.000000324 -0.000001903 29 6 -0.000000339 0.000002096 -0.000000973 30 6 -0.000000180 0.000001280 -0.000001378 31 6 -0.000000342 0.000002087 -0.000001263 32 1 0.000000433 -0.000001425 -0.000001926 33 1 0.000000201 -0.000001428 0.000001584 34 1 0.000000471 -0.000002579 0.000001043 35 1 -0.000000272 0.000002009 -0.000002381 36 1 -0.000000144 0.000001481 -0.000002684 37 1 0.000000109 0.000000663 -0.000004015 38 1 -0.000000435 0.000001542 0.000001884 39 1 -0.000000655 0.000002908 0.000000831 40 1 0.000000321 -0.000001596 0.000000083 41 1 -0.000000795 0.000003483 0.000001016 42 1 0.000000474 -0.000003127 0.000003427 43 1 0.000000905 -0.000003712 -0.000002075 44 1 -0.000000562 0.000001017 0.000006238 45 1 0.000000630 -0.000002351 -0.000002457 46 1 -0.000000377 0.000001926 -0.000000765 47 1 0.000000339 -0.000000962 -0.000002227 48 1 -0.000000669 0.000003346 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000046 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 DE= 3.73D-11 DEPred=-2.74D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00242 0.00308 0.00453 0.00560 Eigenvalues --- 0.00782 0.00937 0.01307 0.01462 0.01483 Eigenvalues --- 0.01553 0.01824 0.01911 0.02090 0.02103 Eigenvalues --- 0.02148 0.02153 0.02183 0.02189 0.02193 Eigenvalues --- 0.02198 0.02207 0.02213 0.02228 0.02237 Eigenvalues --- 0.02271 0.02273 0.02282 0.02306 0.02353 Eigenvalues --- 0.02492 0.02510 0.02580 0.02804 0.04048 Eigenvalues --- 0.04875 0.05064 0.05268 0.05635 0.05668 Eigenvalues --- 0.05714 0.05820 0.06723 0.06957 0.07123 Eigenvalues --- 0.07787 0.08486 0.08660 0.09226 0.12263 Eigenvalues --- 0.14145 0.14832 0.15097 0.15950 0.15978 Eigenvalues --- 0.15992 0.16000 0.16004 0.16006 0.16013 Eigenvalues --- 0.16022 0.16038 0.16096 0.16291 0.17232 Eigenvalues --- 0.17563 0.19891 0.20218 0.20460 0.22047 Eigenvalues --- 0.22458 0.22751 0.23038 0.23648 0.24093 Eigenvalues --- 0.24272 0.24416 0.24810 0.24919 0.25013 Eigenvalues --- 0.25333 0.25952 0.25999 0.26906 0.27844 Eigenvalues --- 0.28241 0.28695 0.29568 0.30662 0.31585 Eigenvalues --- 0.32479 0.33610 0.33979 0.34084 0.34556 Eigenvalues --- 0.34569 0.34633 0.34807 0.34940 0.35154 Eigenvalues --- 0.35466 0.35491 0.35540 0.35617 0.35664 Eigenvalues --- 0.35688 0.35741 0.35913 0.36166 0.36397 Eigenvalues --- 0.37097 0.40036 0.40771 0.41980 0.42584 Eigenvalues --- 0.42863 0.43364 0.44165 0.46052 0.46129 Eigenvalues --- 0.46515 0.46812 0.47356 0.47475 0.47696 Eigenvalues --- 0.48155 0.49338 0.49656 0.50390 0.52346 Eigenvalues --- 0.52903 0.53358 0.55069 0.56550 0.60442 Eigenvalues --- 0.63387 0.65761 1.30025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.03123625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64625 0.35375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.733900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550228 2.613108 2 9 0 -3.555637 -0.925039 1.740165 3 9 0 -6.938571 -0.986900 -1.491858 4 8 0 -0.783426 0.307265 -1.221411 5 7 0 -2.204348 2.004702 0.784765 6 7 0 1.569342 -1.036725 0.238608 7 7 0 -1.995098 2.742731 -0.324966 8 7 0 -3.830407 3.466187 0.764830 9 7 0 8.697220 0.779591 -1.731494 10 6 0 -1.506736 -0.179297 -0.116407 11 6 0 -0.867495 -1.537586 0.291264 12 6 0 -1.388215 0.834173 1.047334 13 6 0 -2.976246 -0.397456 -0.489806 14 6 0 -0.783599 -2.491045 -0.903349 15 6 0 0.498881 -1.349177 0.899718 16 6 0 -3.934663 -0.764737 0.452954 17 6 0 -3.420156 -0.237151 -1.803063 18 6 0 2.669322 -0.932468 1.066502 19 6 0 -5.270034 -0.968932 0.152501 20 6 0 -4.751860 -0.433004 -2.158325 21 6 0 -3.307287 2.438482 1.413053 22 6 0 2.416519 -1.173448 2.389561 23 6 0 -5.651666 -0.795630 -1.169314 24 6 0 3.974130 -0.574149 0.479263 25 6 0 -2.994010 3.608051 -0.292429 26 6 0 5.158280 -0.666294 1.223016 27 6 0 4.034619 -0.132260 -0.848710 28 6 0 6.375588 -0.316973 0.660454 29 6 0 5.247467 0.218071 -1.422676 30 6 0 6.421304 0.127374 -0.666622 31 6 0 7.681992 0.488633 -1.256367 32 1 0 -1.519274 -1.969133 1.058049 33 1 0 -0.343965 1.144543 1.132527 34 1 0 -1.719487 0.407374 1.993868 35 1 0 -0.125533 -2.073291 -1.665976 36 1 0 -1.773750 -2.651118 -1.336010 37 1 0 -0.383484 -3.455188 -0.582671 38 1 0 -1.026871 1.242006 -1.341421 39 1 0 -2.694951 0.040076 -2.559034 40 1 0 -5.980308 -1.249775 0.919859 41 1 0 -5.093319 -0.309578 -3.178865 42 1 0 -3.675412 1.985391 2.323083 43 1 0 3.095857 -1.143146 3.228502 44 1 0 -3.115503 4.364832 -1.054020 45 1 0 5.135497 -1.024577 2.246368 46 1 0 3.117828 -0.065091 -1.422326 47 1 0 7.289733 -0.391483 1.238428 48 1 0 5.291170 0.562210 -2.449883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531038 4.239654 6.295539 0.000000 5 N 4.975622 3.364841 6.045293 2.987482 0.000000 6 N 2.561240 5.341587 8.682256 3.077902 4.877427 7 N 5.885763 4.489163 6.301564 2.864133 1.349064 8 N 7.045246 4.506622 5.880757 4.817472 2.186414 9 N 9.345175 12.848763 15.737087 9.506100 11.255072 10 C 3.802559 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387201 3.818183 12 C 3.569866 2.876206 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138205 6.363370 2.816328 5.007993 15 C 1.744520 4.162374 7.820906 2.981158 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611926 3.610847 2.754460 3.633310 18 C 2.534987 6.261309 9.942826 4.323535 5.697280 19 C 6.536942 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144185 4.592821 21 C 5.820464 3.388504 5.775636 4.225205 1.341412 22 C 1.715252 6.012493 10.130050 5.046908 5.833388 23 C 7.480776 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642669 11.096969 5.128696 6.702044 25 C 7.009191 4.999577 6.173473 4.079813 2.086778 26 C 4.698378 8.733083 12.401901 6.498224 7.844397 27 C 4.972927 8.058708 11.025197 4.852386 6.794083 28 C 6.073654 10.008235 13.503632 7.428497 8.889371 29 C 6.290335 9.423635 12.245663 6.034909 7.974609 30 C 6.755899 10.316954 13.431637 7.228297 8.946102 31 C 8.189582 11.715886 14.696718 8.467433 10.208056 32 H 2.789336 2.387926 6.069233 3.304451 4.041704 33 H 3.266280 3.868750 7.410754 2.536767 2.078903 34 H 3.217825 2.282792 6.429085 3.350262 2.061184 35 H 4.400576 4.968490 6.901308 2.509484 5.192073 36 H 4.818512 3.951876 5.428562 3.121843 5.134175 37 H 3.891687 4.675444 7.063161 3.837187 5.915727 38 H 5.159575 4.537281 6.319719 0.973349 2.547316 39 H 6.419042 4.489470 4.494647 2.348309 3.909148 40 H 6.954446 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423321 42 H 5.678140 2.970647 5.834081 4.872692 2.128573 43 H 2.451378 6.819464 11.090355 6.079001 6.631212 44 H 7.964988 5.998661 6.591554 4.682996 3.127547 45 H 4.424013 8.706433 12.639576 6.988058 8.073794 46 H 4.904935 7.434783 10.098798 3.924130 6.122160 47 H 6.774502 10.870073 14.500125 8.468468 9.802300 48 H 7.116492 9.901233 12.364632 6.202811 8.290146 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050561 2.253753 0.000000 9 N 7.614917 10.961657 13.053386 0.000000 10 C 3.213016 2.969889 4.411981 10.375389 0.000000 11 C 2.488334 4.469042 5.834454 10.047120 1.555562 12 C 3.591857 2.427778 3.601611 10.461399 1.547727 13 C 4.647754 3.294024 4.151077 11.798180 1.531822 14 C 2.992565 5.403209 6.895975 10.063241 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082817 4.243683 12.912058 2.561590 17 C 5.450030 3.618736 4.525162 12.160168 2.551339 18 C 1.380664 6.099187 7.854021 6.862615 4.405224 19 C 6.840254 4.972889 4.702952 14.201795 3.854640 20 C 6.787294 4.587617 4.959597 13.510379 3.842477 21 C 6.102285 2.198889 1.322884 12.519915 3.526187 22 C 2.315815 6.493649 7.949217 7.761744 4.760266 23 C 7.360932 5.157850 5.022050 14.446035 4.320756 24 C 2.460670 6.876057 8.792990 5.387730 5.527262 25 C 6.533002 1.321992 1.355537 12.114288 4.072711 26 C 3.739887 8.073941 9.903728 4.831543 6.815692 27 C 2.842167 6.700551 8.798351 4.832249 5.589731 28 C 4.878115 8.966673 10.885106 3.509108 7.921710 29 C 4.226462 7.748137 9.886518 3.508771 6.890827 30 C 5.071104 8.820014 10.876318 2.595985 7.953024 31 C 6.475042 9.979707 12.061774 1.158054 9.283230 32 H 3.328726 4.933639 5.913545 10.941380 2.140798 33 H 3.036076 2.721164 4.204820 9.490987 2.159727 34 H 3.997843 3.302551 3.914442 11.069086 2.200615 35 H 2.752183 5.337382 7.093710 9.272767 2.810000 36 H 4.032611 5.492250 6.787104 11.025760 2.769229 37 H 3.215120 6.409205 7.848724 10.085254 3.494362 38 H 3.798609 2.054950 4.152480 9.742892 1.936758 39 H 5.212533 3.575639 4.906686 11.446103 2.725144 40 H 7.583317 5.776815 5.185210 15.052503 4.715148 41 H 7.523226 5.201952 5.603934 13.908996 4.717967 42 H 6.402004 3.226326 2.155210 13.075763 3.916649 43 H 3.358726 7.324275 8.676910 7.724878 5.770726 44 H 7.266050 2.101914 2.151016 12.363388 4.910841 45 H 4.092519 8.464618 10.136536 5.635981 7.100455 46 H 2.469936 5.935493 8.095155 5.651433 4.806772 47 H 5.842846 9.923487 11.779789 3.488964 8.902722 48 H 4.861747 7.896813 10.098051 3.487766 7.225404 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840431 4.494161 17 C 3.548720 3.660776 1.395492 3.583428 4.888811 18 C 3.670999 4.425494 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829520 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797928 2.527923 3.431182 6.002913 5.394144 22 C 3.914102 4.506453 6.162372 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161710 6.512798 24 C 4.940130 5.573224 7.019832 5.312447 3.585361 25 C 5.598245 3.473894 4.010407 6.515989 6.180260 26 C 6.159324 6.718546 8.317244 6.569404 4.720260 27 C 5.225438 5.825471 7.025053 5.364893 4.127873 28 C 7.354485 7.858209 9.422652 7.643692 5.971464 29 C 6.588829 7.107236 8.299311 6.631950 5.513515 30 C 7.537653 8.026568 9.413854 7.669601 6.301485 31 C 8.921572 9.364566 10.722444 8.981611 7.721615 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721695 1.089874 2.897556 4.203640 3.033775 35 H 2.160619 4.172501 3.509753 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766532 3.750314 39 H 3.735346 3.917147 2.133604 3.577868 4.908519 40 H 5.159344 5.044443 3.426075 5.645407 6.479982 41 H 5.604230 5.735567 3.423560 5.339519 6.999165 42 H 4.942070 2.860788 3.752217 6.229842 5.529017 43 H 4.948849 5.364158 7.159071 5.825737 3.494277 44 H 6.457698 4.456991 4.797617 7.243172 7.037810 45 H 6.334155 6.888502 8.583723 6.863450 4.839116 46 H 4.581203 5.216542 6.173961 4.623388 3.728223 47 H 8.291624 8.766158 10.410435 8.612436 6.866409 48 H 7.060607 7.544447 8.550616 6.972586 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402352 4.185111 6.870462 4.129388 4.804890 22 C 6.652444 7.247173 1.368380 8.008081 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745840 1.475048 9.258358 9.117000 25 C 4.534501 4.153215 7.384872 5.130987 4.785575 26 C 9.126024 9.106639 2.508039 10.487484 10.473718 27 C 8.099619 7.516346 2.484433 9.395692 8.888631 28 C 10.322056 10.101083 3.778904 11.674913 11.479507 29 C 9.423132 8.687900 3.763851 10.700840 10.047468 30 C 10.454442 9.913561 4.266655 11.771161 11.286221 31 C 11.808446 11.139270 5.704570 13.109706 12.500545 32 H 2.766011 3.846957 4.314983 3.986053 4.811898 33 H 4.123140 4.470986 3.660359 5.449164 5.722578 34 H 2.941984 4.210033 4.681541 4.229804 5.209821 35 H 4.551006 3.774221 4.071747 5.567078 4.933138 36 H 3.380588 2.959059 5.335420 4.155649 3.803337 37 H 4.574049 4.589826 4.289932 5.531756 5.540667 38 H 3.962582 2.851110 4.918158 5.012433 4.165156 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335835 4.693605 7.095670 3.997784 5.204843 43 H 7.568030 8.282264 2.213721 8.915171 9.545097 44 H 5.408740 4.672486 8.125405 5.877648 5.188100 45 H 9.249414 9.498270 2.735432 10.614257 10.840254 46 H 7.331017 6.551320 2.673530 8.582146 7.912587 47 H 11.258035 11.134460 4.655150 12.619843 12.511579 48 H 9.762339 8.771805 4.633909 10.984345 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756492 8.826321 0.000000 24 C 7.935171 2.536642 9.768460 0.000000 25 C 2.091578 7.702573 5.217708 8.163412 0.000000 26 C 9.018956 3.022463 11.072259 1.401382 9.328796 27 C 8.101103 3.766792 9.714267 1.400870 7.981291 28 C 10.095395 4.404270 12.175057 2.421977 10.203096 29 C 9.281993 4.948105 10.949104 2.422059 8.982837 30 C 10.213312 5.202950 12.118632 2.791746 10.045062 31 C 11.475712 6.616685 13.395647 4.229676 11.164093 32 H 4.769705 4.230426 4.838896 5.697233 5.924830 33 H 3.245651 3.817524 6.102003 4.693251 3.888716 34 H 2.642699 4.445460 5.187965 5.972830 4.134719 35 H 6.321398 4.870228 5.693614 4.863816 6.510948 36 H 5.984406 5.798425 4.302192 6.375511 6.461834 37 H 6.875092 4.677661 5.930527 5.330749 7.535811 38 H 3.770805 5.622418 5.056709 5.623462 3.250875 39 H 4.680254 7.217227 3.372224 7.354262 4.237615 40 H 4.581651 8.524820 2.163075 9.987063 5.829759 41 H 5.641583 9.388893 2.141564 9.781132 5.299663 42 H 1.081186 6.862529 4.882263 8.274443 3.152496 43 H 7.558053 1.079927 9.796975 2.941673 8.488658 44 H 3.135929 8.551846 5.751156 8.775386 1.080509 45 H 9.163395 2.726813 11.317341 2.162018 9.695134 46 H 7.455826 4.031224 8.803507 2.146726 7.219640 47 H 10.969778 5.068017 13.169676 3.406306 11.139801 48 H 9.611250 5.890360 11.100868 3.406729 9.087132 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437930 32 H 6.805463 6.152687 8.075677 7.531709 8.391817 33 H 5.793273 4.972678 6.892842 6.217035 7.073926 34 H 7.003617 6.440590 8.236074 7.761897 8.569077 35 H 6.184221 4.662873 7.124710 5.846251 6.978732 36 H 7.651221 6.349745 8.708950 7.585330 8.679113 37 H 6.461392 5.534642 7.555052 6.775400 7.690704 38 H 6.962331 5.267833 7.825236 6.357859 7.561288 39 H 8.745062 6.945648 9.631577 8.025272 9.311012 40 H 11.157979 10.231102 12.393772 11.563086 12.578292 41 H 11.162397 9.422332 12.094473 10.502117 11.793593 42 H 9.288471 8.601703 10.444511 9.837270 10.692718 43 H 2.915981 4.304280 4.246654 5.302433 5.276818 44 H 9.947493 8.449275 10.720986 9.341884 10.443027 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399585 3.328944 0.000000 34 H 9.947786 2.561957 1.782522 0.000000 35 H 8.227313 3.061646 4.270104 4.699878 0.000000 36 H 9.963706 2.502275 4.748158 4.521660 1.777465 37 H 9.003305 2.488040 4.909276 4.831444 1.774747 38 H 8.741803 4.038729 2.568323 3.507204 3.450934 39 H 10.468004 4.301445 4.513824 4.670692 3.444675 40 H 13.943331 4.520774 6.127508 4.696194 6.453147 41 H 12.943791 5.786136 6.577153 6.217230 5.484380 42 H 12.001807 4.678408 3.636342 2.534593 6.707245 43 H 6.618866 5.166484 4.632387 5.207300 5.932827 44 H 11.473960 6.864976 4.778355 5.186518 7.124875 45 H 4.587330 6.825706 5.997519 7.007499 6.639629 46 H 4.600625 5.592883 4.469284 5.940809 3.822515 47 H 2.674411 8.950984 7.787422 9.076062 8.139423 48 H 2.673186 8.068174 6.702800 8.301820 6.074623 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964123 4.801384 0.000000 39 H 3.096276 4.633117 2.389499 0.000000 40 H 4.974720 6.200474 5.988230 4.955803 0.000000 41 H 4.460770 6.230381 4.724364 2.501723 4.297704 42 H 6.205038 6.991430 4.582136 5.346084 4.212824 43 H 6.842647 5.654767 6.600761 8.272186 9.365788 44 H 7.148663 8.296917 3.767894 4.598418 6.605083 45 H 7.950897 6.661117 7.482274 9.248854 11.196940 46 H 5.533762 4.945398 4.346674 5.923813 9.469180 47 H 9.689190 8.460553 8.859448 10.691159 13.301584 48 H 7.840873 7.199144 6.450462 8.003916 11.903137 41 42 43 44 45 41 H 0.000000 42 H 6.127706 0.000000 43 H 10.431290 7.513828 0.000000 44 H 5.502439 4.168940 9.341243 0.000000 45 H 11.600564 9.311171 2.266887 10.393138 0.000000 46 H 8.400485 8.023756 4.774189 7.655996 4.295454 47 H 13.147592 11.272107 4.702551 11.668196 2.461196 48 H 10.446485 10.257009 6.322317 9.331695 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306412169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3349 2823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2093. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2819 2632. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000765 -0.000002953 -0.000001948 2 9 0.000000525 -0.000002432 -0.000000085 3 9 -0.000000327 0.000001275 0.000000652 4 8 -0.000000285 0.000001377 0.000000694 5 7 -0.000000034 -0.000001299 0.000003423 6 7 -0.000000073 -0.000000107 -0.000001564 7 7 -0.000000146 0.000000268 0.000003698 8 7 0.000000036 -0.000001608 0.000005215 9 7 -0.000000553 0.000002720 -0.000001133 10 6 -0.000000040 -0.000000032 0.000000235 11 6 0.000000166 -0.000000421 -0.000001552 12 6 0.000000308 -0.000001530 0.000001447 13 6 -0.000000128 0.000000372 0.000000439 14 6 -0.000000054 0.000001031 -0.000002741 15 6 0.000000531 -0.000001187 -0.000001783 16 6 0.000000175 -0.000000845 0.000000092 17 6 -0.000000422 0.000001927 0.000000698 18 6 0.000000206 -0.000001099 -0.000001694 19 6 0.000000090 -0.000000609 0.000000230 20 6 -0.000000517 0.000002266 0.000000755 21 6 0.000000041 -0.000001694 0.000003863 22 6 0.000000687 -0.000002960 -0.000001823 23 6 -0.000000224 0.000000970 0.000000661 24 6 0.000000245 -0.000000289 -0.000001592 25 6 -0.000000526 0.000000357 0.000005505 26 6 0.000000502 -0.000001167 -0.000001967 27 6 -0.000000205 0.000001416 -0.000001242 28 6 0.000000166 -0.000000357 -0.000002046 29 6 -0.000000257 0.000002140 -0.000000881 30 6 -0.000000164 0.000001280 -0.000001381 31 6 -0.000000406 0.000002093 -0.000001231 32 1 0.000000399 -0.000001428 -0.000001899 33 1 0.000000228 -0.000001405 0.000001597 34 1 0.000000461 -0.000002586 0.000001045 35 1 -0.000000275 0.000002002 -0.000002397 36 1 -0.000000132 0.000001468 -0.000002684 37 1 0.000000115 0.000000668 -0.000004029 38 1 -0.000000450 0.000001564 0.000001890 39 1 -0.000000663 0.000002911 0.000000835 40 1 0.000000338 -0.000001600 0.000000099 41 1 -0.000000793 0.000003487 0.000001013 42 1 0.000000475 -0.000003147 0.000003400 43 1 0.000000924 -0.000003755 -0.000002089 44 1 -0.000000571 0.000000993 0.000006235 45 1 0.000000629 -0.000002420 -0.000002457 46 1 -0.000000395 0.000001979 -0.000000747 47 1 0.000000328 -0.000001031 -0.000002225 48 1 -0.000000699 0.000003397 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000074 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 52 DE= -5.91D-11 DEPred=-7.73D-12 R= 7.64D+00 Trust test= 7.64D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00237 0.00297 0.00488 0.00579 Eigenvalues --- 0.00775 0.00934 0.01273 0.01458 0.01489 Eigenvalues --- 0.01562 0.01826 0.01958 0.02090 0.02104 Eigenvalues --- 0.02148 0.02154 0.02187 0.02190 0.02195 Eigenvalues --- 0.02201 0.02208 0.02215 0.02229 0.02238 Eigenvalues --- 0.02271 0.02274 0.02283 0.02304 0.02442 Eigenvalues --- 0.02501 0.02541 0.02646 0.02810 0.04051 Eigenvalues --- 0.04883 0.05122 0.05272 0.05633 0.05675 Eigenvalues --- 0.05712 0.05855 0.06697 0.06851 0.07182 Eigenvalues --- 0.07764 0.08426 0.08702 0.09224 0.12304 Eigenvalues --- 0.14043 0.14974 0.15316 0.15951 0.15974 Eigenvalues --- 0.15992 0.16000 0.16004 0.16009 0.16010 Eigenvalues --- 0.16028 0.16049 0.16101 0.16271 0.17282 Eigenvalues --- 0.17446 0.19706 0.20505 0.20723 0.22052 Eigenvalues --- 0.22454 0.22758 0.23143 0.23697 0.24062 Eigenvalues --- 0.24268 0.24349 0.24804 0.24921 0.25011 Eigenvalues --- 0.25300 0.25957 0.25959 0.26827 0.27807 Eigenvalues --- 0.28179 0.28691 0.29580 0.30801 0.31567 Eigenvalues --- 0.32484 0.33680 0.34021 0.34092 0.34555 Eigenvalues --- 0.34572 0.34647 0.34796 0.34957 0.35153 Eigenvalues --- 0.35462 0.35491 0.35525 0.35610 0.35657 Eigenvalues --- 0.35694 0.35732 0.35910 0.36176 0.36419 Eigenvalues --- 0.36987 0.39974 0.40432 0.42015 0.42513 Eigenvalues --- 0.42866 0.43389 0.44194 0.45955 0.46097 Eigenvalues --- 0.46595 0.46862 0.47301 0.47462 0.47684 Eigenvalues --- 0.48125 0.49266 0.49607 0.50160 0.52628 Eigenvalues --- 0.52909 0.53362 0.55070 0.56577 0.60426 Eigenvalues --- 0.63669 0.65656 1.30124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.16538824D-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: 0.36881 0.63119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 -0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 0.00000 2.64409 R50 2.04885 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0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 -0.00000 0.00000 0.00000 2.21850 A57 1.92124 -0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 0.00000 -0.00000 0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 -0.00000 0.00000 2.13466 A63 2.11788 0.00000 -0.00000 0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 0.00000 2.08544 A65 2.07987 -0.00000 0.00000 -0.00000 0.00000 2.07987 A66 2.00085 -0.00000 -0.00000 0.00000 -0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 0.00000 2.12476 A68 2.15756 0.00000 -0.00000 0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 -0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 -0.00000 -0.00000 -0.00000 2.10574 A73 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-2.94496 D43 1.25780 0.00000 0.00000 0.00000 0.00000 1.25780 D44 -0.85350 -0.00000 -0.00000 0.00000 0.00000 -0.85350 D45 -0.83213 -0.00000 -0.00000 0.00000 0.00000 -0.83213 D46 -2.91256 -0.00000 -0.00000 0.00000 0.00000 -2.91256 D47 1.25933 -0.00000 -0.00000 0.00000 0.00000 1.25933 D48 -3.04281 -0.00000 -0.00000 -0.00000 -0.00000 -3.04281 D49 0.09997 -0.00000 -0.00000 -0.00000 -0.00000 0.09997 D50 1.18203 0.00000 -0.00000 -0.00000 -0.00000 1.18203 D51 -1.95837 0.00000 -0.00000 -0.00000 -0.00000 -1.95837 D52 -0.93679 -0.00000 -0.00000 -0.00000 -0.00000 -0.93679 D53 2.20600 -0.00000 -0.00000 -0.00000 -0.00000 2.20599 D54 1.10602 0.00000 -0.00000 -0.00000 -0.00000 1.10601 D55 -0.99515 0.00000 -0.00000 -0.00000 -0.00000 -0.99515 D56 -3.08742 0.00000 -0.00000 -0.00000 -0.00000 -3.08743 D57 -1.06321 -0.00000 -0.00000 -0.00000 -0.00000 -1.06322 D58 3.11881 -0.00000 -0.00000 -0.00000 -0.00000 3.11881 D59 1.02653 -0.00000 -0.00000 -0.00000 -0.00000 1.02653 D60 -3.12899 0.00000 -0.00000 -0.00000 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-0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 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 0.000007 0.000004 NO Predicted change in Energy=-8.317558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550220 2.613111 2 9 0 -3.555638 -0.925042 1.740164 3 9 0 -6.938568 -0.986904 -1.491864 4 8 0 -0.783425 0.307271 -1.221406 5 7 0 -2.204354 2.004703 0.784768 6 7 0 1.569343 -1.036720 0.238610 7 7 0 -1.995101 2.742735 -0.324961 8 7 0 -3.830421 3.466179 0.764825 9 7 0 8.697224 0.779577 -1.731501 10 6 0 -1.506736 -0.179293 -0.116403 11 6 0 -0.867493 -1.537581 0.291267 12 6 0 -1.388219 0.834176 1.047338 13 6 0 -2.976245 -0.397455 -0.489805 14 6 0 -0.783597 -2.491041 -0.903345 15 6 0 0.498882 -1.349171 0.899721 16 6 0 -3.934663 -0.764738 0.452953 17 6 0 -3.420153 -0.237148 -1.803063 18 6 0 2.669324 -0.932464 1.066503 19 6 0 -5.270033 -0.968936 0.152497 20 6 0 -4.751856 -0.433002 -2.158327 21 6 0 -3.307300 2.438477 1.413049 22 6 0 2.416522 -1.173444 2.389562 23 6 0 -5.651664 -0.795633 -1.169318 24 6 0 3.974133 -0.574149 0.479262 25 6 0 -2.994018 3.608050 -0.292428 26 6 0 5.158283 -0.666299 1.223014 27 6 0 4.034621 -0.132257 -0.848710 28 6 0 6.375592 -0.316981 0.660449 29 6 0 5.247469 0.218071 -1.422677 30 6 0 6.421306 0.127367 -0.666626 31 6 0 7.681996 0.488623 -1.256373 32 1 0 -1.519272 -1.969128 1.058053 33 1 0 -0.343970 1.144548 1.132534 34 1 0 -1.719492 0.407376 1.993872 35 1 0 -0.125533 -2.073286 -1.665973 36 1 0 -1.773748 -2.651117 -1.336004 37 1 0 -0.383479 -3.455183 -0.582667 38 1 0 -1.026871 1.242011 -1.341416 39 1 0 -2.694948 0.040082 -2.559032 40 1 0 -5.980307 -1.249782 0.919854 41 1 0 -5.093315 -0.309575 -3.178868 42 1 0 -3.675428 1.985381 2.323075 43 1 0 3.095861 -1.143142 3.228503 44 1 0 -3.115510 4.364832 -1.054019 45 1 0 5.135501 -1.024584 2.246365 46 1 0 3.117828 -0.065083 -1.422324 47 1 0 7.289737 -0.391496 1.238422 48 1 0 5.291172 0.562212 -2.449883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531036 4.239654 6.295540 0.000000 5 N 4.975622 3.364842 6.045291 2.987482 0.000000 6 N 2.561240 5.341589 8.682256 3.077901 4.877430 7 N 5.885761 4.489166 6.301566 2.864134 1.349064 8 N 7.045248 4.506619 5.880745 4.817469 2.186414 9 N 9.345176 12.848767 15.737086 9.506102 11.255085 10 C 3.802559 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569866 2.876207 6.369478 2.406368 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826785 14 C 3.953180 4.138201 6.363368 2.816330 5.007993 15 C 1.744520 4.162375 7.820907 2.981156 4.309196 16 C 5.225502 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611926 3.610847 2.754460 3.633308 18 C 2.534987 6.261312 9.942826 4.323534 5.697285 19 C 6.536945 2.337041 2.342702 4.862712 4.317486 20 C 7.373948 4.107466 2.352166 4.144186 4.592819 21 C 5.820466 3.388501 5.775626 4.225202 1.341412 22 C 1.715252 6.012497 10.130053 5.046907 5.833393 23 C 7.480778 3.588196 1.340426 4.991879 4.852244 24 C 3.981016 7.642673 11.096969 5.128696 6.702052 25 C 7.009191 4.999578 6.173469 4.079812 2.086778 26 C 4.698378 8.733088 12.401901 6.498224 7.844408 27 C 4.972927 8.058711 11.025196 4.852386 6.794090 28 C 6.073655 10.008239 13.503633 7.428498 8.889384 29 C 6.290335 9.423639 12.245662 6.034910 7.974618 30 C 6.755899 10.316958 13.431636 7.228298 8.946114 31 C 8.189582 11.715891 14.696718 8.467435 10.208068 32 H 2.789336 2.387924 6.069235 3.304451 4.041702 33 H 3.266279 3.868751 7.410754 2.536767 2.078903 34 H 3.217826 2.282792 6.429084 3.350262 2.061184 35 H 4.400577 4.968487 6.901303 2.509484 5.192073 36 H 4.818512 3.951870 5.428559 3.121847 5.134175 37 H 3.891687 4.675442 7.063160 3.837187 5.915727 38 H 5.159572 4.537281 6.319720 0.973349 2.547316 39 H 6.419042 4.489470 4.494647 2.348309 3.909145 40 H 6.954449 2.580191 2.608400 5.832409 4.986757 41 H 8.326224 5.190388 2.590311 4.773605 5.423319 42 H 5.678144 2.970640 5.834066 4.872688 2.128573 43 H 2.451378 6.819470 11.090358 6.079000 6.631218 44 H 7.964987 5.998662 6.591552 4.682995 3.127547 45 H 4.424013 8.706438 12.639577 6.988058 8.073805 46 H 4.904935 7.434784 10.098797 3.924129 6.122164 47 H 6.774503 10.870078 14.500125 8.468470 9.802313 48 H 7.116492 9.901236 12.364630 6.202812 8.290154 6 7 8 9 10 6 N 0.000000 7 N 5.225625 0.000000 8 N 7.050564 2.253753 0.000000 9 N 7.614917 10.961668 13.053405 0.000000 10 C 3.213016 2.969890 4.411977 10.375392 0.000000 11 C 2.488334 4.469043 5.834451 10.047120 1.555562 12 C 3.591861 2.427778 3.601611 10.461409 1.547727 13 C 4.647754 3.294026 4.151070 11.798181 1.531823 14 C 2.992564 5.403211 6.895970 10.063238 2.546839 15 C 1.296372 4.946059 6.476779 8.869482 2.534488 16 C 5.514889 4.082820 4.243677 12.912061 2.561590 17 C 5.450029 3.618737 4.525151 12.160168 2.551340 18 C 1.380664 6.099190 7.854028 6.862615 4.405225 19 C 6.840254 4.972891 4.702943 14.201796 3.854640 20 C 6.787293 4.587618 4.959584 13.510377 3.842477 21 C 6.102289 2.198889 1.322884 12.519933 3.526184 22 C 2.315815 6.493652 7.949224 7.761744 4.760268 23 C 7.360932 5.157851 5.022038 14.446034 4.320756 24 C 2.460670 6.876063 8.793000 5.387730 5.527264 25 C 6.533005 1.321992 1.355537 12.114303 4.072709 26 C 3.739887 8.073949 9.903743 4.831544 6.815695 27 C 2.842167 6.700556 8.798359 4.832249 5.589733 28 C 4.878114 8.966683 10.885123 3.509108 7.921713 29 C 4.226462 7.748144 9.886529 3.508771 6.890829 30 C 5.071104 8.820023 10.876334 2.595985 7.953027 31 C 6.475042 9.979717 12.061792 1.158054 9.283234 32 H 3.328726 4.933639 5.913540 10.941379 2.140798 33 H 3.036082 2.721163 4.204822 9.491000 2.159728 34 H 3.997848 3.302552 3.914442 11.069096 2.200615 35 H 2.752183 5.337383 7.093705 9.272764 2.809999 36 H 4.032610 5.492253 6.787098 11.025758 2.769230 37 H 3.215117 6.409207 7.848720 10.085245 3.494362 38 H 3.798608 2.054951 4.152477 9.742897 1.936758 39 H 5.212532 3.575639 4.906675 11.446102 2.725144 40 H 7.583318 5.776818 5.185203 15.052505 4.715148 41 H 7.523224 5.201952 5.603921 13.908993 4.717967 42 H 6.402008 3.226326 2.155210 13.075782 3.916644 43 H 3.358726 7.324278 8.676920 7.724879 5.770728 44 H 7.266051 2.101914 2.151016 12.363403 4.910840 45 H 4.092519 8.464627 10.136552 5.635981 7.100458 46 H 2.469936 5.935495 8.095159 5.651433 4.806773 47 H 5.842846 9.923498 11.779808 3.488964 8.902725 48 H 4.861747 7.896819 10.098061 3.487766 7.225407 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888812 18 C 3.670999 4.425499 5.880542 4.269910 2.216366 19 C 4.441280 4.372692 2.449614 4.853835 5.829520 20 C 4.723228 4.816232 2.436807 4.643015 6.145021 21 C 4.797925 2.527923 3.431174 6.002908 5.394145 22 C 3.914102 4.506457 6.162373 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512798 24 C 4.940130 5.573231 7.019833 5.312445 3.585360 25 C 5.598243 3.473894 4.010404 6.515988 6.180260 26 C 6.159324 6.718555 8.317245 6.569401 4.720260 27 C 5.225438 5.825477 7.025054 5.364892 4.127874 28 C 7.354484 7.858219 9.422654 7.643688 5.971464 29 C 6.588829 7.107244 8.299312 6.631949 5.513516 30 C 7.537653 8.026577 9.413855 7.669598 6.301485 31 C 8.921572 9.364576 10.722446 8.981608 7.721615 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642581 34 H 2.721694 1.089874 2.897556 4.203639 3.033777 35 H 2.160619 4.172502 3.509749 1.090490 2.738069 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685730 3.766533 3.750313 39 H 3.735348 3.917146 2.133605 3.577870 4.908519 40 H 5.159343 5.044443 3.426075 5.645403 6.479983 41 H 5.604231 5.735566 3.423561 5.339520 6.999166 42 H 4.942065 2.860788 3.752208 6.229834 5.529019 43 H 4.948850 5.364163 7.159073 5.825735 3.494277 44 H 6.457698 4.456991 4.797615 7.243171 7.037810 45 H 6.334154 6.888511 8.583725 6.863446 4.839116 46 H 4.581204 5.216547 6.173961 4.623389 3.728224 47 H 8.291624 8.766169 10.410437 8.612432 6.866409 48 H 7.060608 7.544454 8.550616 6.972585 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767541 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392123 8.106967 2.428094 0.000000 21 C 3.402346 4.185101 6.870470 4.129380 4.804879 22 C 6.652447 7.247174 1.368381 8.008084 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911135 7.745840 1.475048 9.258360 9.117000 25 C 4.534500 4.153210 7.384877 5.130985 4.785570 26 C 9.126026 9.106640 2.508039 10.487487 10.473718 27 C 8.099620 7.516345 2.484433 9.395692 8.888629 28 C 10.322059 10.101083 3.778904 11.674915 11.479506 29 C 9.423133 8.687899 3.763852 10.700841 10.047466 30 C 10.454445 9.913561 4.266655 11.771162 11.286220 31 C 11.808449 11.139269 5.704570 13.109708 12.500544 32 H 2.766011 3.846959 4.314983 3.986054 4.811901 33 H 4.123140 4.470986 3.660366 5.449164 5.722578 34 H 2.941984 4.210032 4.681547 4.229804 5.209820 35 H 4.551002 3.774218 4.071747 5.567073 4.933134 36 H 3.380583 2.959061 5.335419 4.155644 3.803337 37 H 4.574048 4.589827 4.289928 5.531754 5.540668 38 H 3.962582 2.851110 4.918158 5.012433 4.165157 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335824 4.693593 7.095680 3.997770 5.204829 43 H 7.568034 8.282265 2.213721 8.915175 9.545098 44 H 5.408740 4.672482 8.125409 5.877647 5.188096 45 H 9.249418 9.498271 2.735432 10.614260 10.840255 46 H 7.331017 6.551318 2.673530 8.582146 7.912585 47 H 11.258039 11.134461 4.655150 12.619846 12.511579 48 H 9.762340 8.771803 4.633909 10.984345 10.096428 21 22 23 24 25 21 C 0.000000 22 C 6.838251 0.000000 23 C 4.756482 8.826323 0.000000 24 C 7.935182 2.536642 9.768461 0.000000 25 C 2.091578 7.702577 5.217704 8.163419 0.000000 26 C 9.018971 3.022464 11.072259 1.401382 9.328807 27 C 8.101112 3.766792 9.714266 1.400870 7.981298 28 C 10.095412 4.404270 12.175058 2.421977 10.203109 29 C 9.282004 4.948105 10.949103 2.422059 8.982846 30 C 10.213327 5.202950 12.118632 2.791746 10.045074 31 C 11.475729 6.616685 13.395647 4.229676 11.164107 32 H 4.769701 4.230426 4.838898 5.697233 5.924829 33 H 3.245653 3.817528 6.102002 4.693260 3.888716 34 H 2.642699 4.445466 5.187964 5.972837 4.134719 35 H 6.321394 4.870228 5.693609 4.863816 6.510946 36 H 5.984399 5.798424 4.302189 6.375509 6.461833 37 H 6.875088 4.677658 5.930526 5.330744 7.535809 38 H 3.770803 5.622417 5.056710 5.623463 3.250874 39 H 4.680245 7.217227 3.372224 7.354261 4.237609 40 H 4.581644 8.524823 2.163075 9.987065 5.829759 41 H 5.641572 9.388894 2.141564 9.781131 5.299657 42 H 1.081185 6.862540 4.882249 8.274456 3.152496 43 H 7.558064 1.079927 9.796978 2.941673 8.488663 44 H 3.135929 8.551849 5.751153 8.775393 1.080509 45 H 9.163410 2.726814 11.317342 2.162018 9.695146 46 H 7.455831 4.031224 8.803505 2.146726 7.219643 47 H 10.969796 5.068017 13.169677 3.406306 11.139816 48 H 9.611260 5.890360 11.100866 3.406729 9.087140 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437931 32 H 6.805463 6.152688 8.075676 7.531709 8.391817 33 H 5.793284 4.972687 6.892854 6.217045 7.073938 34 H 7.003627 6.440597 8.236084 7.761906 8.569086 35 H 6.184220 4.662874 7.124708 5.846251 6.978730 36 H 7.651218 6.349745 8.708947 7.585330 8.679111 37 H 6.461384 5.534638 7.555044 6.775395 7.690697 38 H 6.962333 5.267834 7.825240 6.357861 7.561291 39 H 8.745061 6.945646 9.631576 8.025271 9.311011 40 H 11.157982 10.231103 12.393775 11.563087 12.578294 41 H 11.162396 9.422329 12.094471 10.502115 11.793591 42 H 9.288488 8.601713 10.444530 9.837283 10.692735 43 H 2.915982 4.304280 4.246654 5.302433 5.276818 44 H 9.947503 8.449280 10.720998 9.341892 10.443038 45 H 1.084498 3.404068 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399597 3.328943 0.000000 34 H 9.947796 2.561955 1.782522 0.000000 35 H 8.227311 3.061646 4.270107 4.699878 0.000000 36 H 9.963704 2.502274 4.748159 4.521658 1.777465 37 H 9.003297 2.488041 4.909277 4.831443 1.774747 38 H 8.741807 4.038729 2.568322 3.507204 3.450934 39 H 10.468002 4.301448 4.513824 4.670691 3.444674 40 H 13.943333 4.520774 6.127508 4.696194 6.453142 41 H 12.943789 5.786139 6.577152 6.217229 5.484377 42 H 12.001825 4.678401 3.636345 2.534594 6.707238 43 H 6.618866 5.166484 4.632391 5.207307 5.932827 44 H 11.473974 6.864975 4.778355 5.186518 7.124873 45 H 4.587330 6.825705 5.997529 7.007509 6.639627 46 H 4.600625 5.592884 4.469290 5.940814 3.822517 47 H 2.674411 8.950983 7.787434 9.076073 8.139420 48 H 2.673186 8.068174 6.702809 8.301827 6.074623 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801384 0.000000 39 H 3.096282 4.633119 2.389499 0.000000 40 H 4.974713 6.200472 5.988231 4.955803 0.000000 41 H 4.460772 6.230383 4.724364 2.501723 4.297704 42 H 6.205027 6.991424 4.582134 5.346074 4.212812 43 H 6.842646 5.654764 6.600760 8.272186 9.365792 44 H 7.148663 8.296916 3.767893 4.598412 6.605084 45 H 7.950893 6.661109 7.482276 9.248854 11.196943 46 H 5.533764 4.945397 4.346674 5.923811 9.469180 47 H 9.689186 8.460543 8.859452 10.691158 13.301587 48 H 7.840873 7.199140 6.450464 8.003914 11.903138 41 42 43 44 45 41 H 0.000000 42 H 6.127691 0.000000 43 H 10.431291 7.513842 0.000000 44 H 5.502433 4.168940 9.341248 0.000000 45 H 11.600563 9.311190 2.266888 10.393148 0.000000 46 H 8.400482 8.023762 4.774189 7.655998 4.295454 47 H 13.147591 11.272128 4.702552 11.668210 2.461196 48 H 10.446482 10.257020 6.322317 9.331702 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305998171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2278 86. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000740 -0.000003138 -0.000001990 2 9 0.000000502 -0.000002411 -0.000000136 3 9 -0.000000292 0.000001284 0.000000673 4 8 -0.000000371 0.000001433 0.000000674 5 7 0.000000099 -0.000001098 0.000002953 6 7 0.000000301 -0.000000166 -0.000001535 7 7 -0.000000403 0.000000145 0.000004041 8 7 -0.000000173 -0.000001081 0.000005278 9 7 -0.000000453 0.000002777 -0.000001173 10 6 0.000000028 0.000000004 0.000000293 11 6 0.000000165 -0.000000420 -0.000001557 12 6 0.000000152 -0.000001352 0.000001503 13 6 -0.000000080 0.000000349 0.000000381 14 6 -0.000000044 0.000001007 -0.000002749 15 6 0.000000206 -0.000001165 -0.000001609 16 6 0.000000175 -0.000000887 0.000000225 17 6 -0.000000476 0.000001928 0.000000650 18 6 0.000000448 -0.000001086 -0.000001704 19 6 0.000000106 -0.000000604 0.000000271 20 6 -0.000000510 0.000002258 0.000000805 21 6 0.000000294 -0.000002123 0.000004005 22 6 0.000000726 -0.000002764 -0.000002084 23 6 -0.000000248 0.000000990 0.000000516 24 6 0.000000098 -0.000000312 -0.000001623 25 6 -0.000000219 0.000000060 0.000005271 26 6 0.000000246 -0.000001131 -0.000002058 27 6 -0.000000221 0.000001263 -0.000000954 28 6 0.000000212 -0.000000350 -0.000001812 29 6 -0.000000477 0.000002095 -0.000001020 30 6 -0.000000192 0.000001277 -0.000001355 31 6 -0.000000316 0.000002089 -0.000001277 32 1 0.000000417 -0.000001426 -0.000001928 33 1 0.000000181 -0.000001442 0.000001588 34 1 0.000000481 -0.000002604 0.000001043 35 1 -0.000000262 0.000002013 -0.000002405 36 1 -0.000000147 0.000001476 -0.000002688 37 1 0.000000114 0.000000661 -0.000004018 38 1 -0.000000419 0.000001532 0.000001886 39 1 -0.000000658 0.000002894 0.000000839 40 1 0.000000321 -0.000001595 0.000000100 41 1 -0.000000783 0.000003479 0.000001037 42 1 0.000000414 -0.000003151 0.000003530 43 1 0.000000902 -0.000003728 -0.000002084 44 1 -0.000000608 0.000001043 0.000006228 45 1 0.000000652 -0.000002366 -0.000002455 46 1 -0.000000335 0.000001943 -0.000000772 47 1 0.000000355 -0.000000967 -0.000002231 48 1 -0.000000651 0.000003369 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001714 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 0.000000040 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 DE= 1.41D-11 DEPred=-8.32D-12 R=-1.69D+00 Trust test=-1.69D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00233 0.00326 0.00464 0.00552 Eigenvalues --- 0.00776 0.00935 0.01301 0.01464 0.01482 Eigenvalues --- 0.01556 0.01826 0.01931 0.02091 0.02103 Eigenvalues --- 0.02148 0.02153 0.02186 0.02191 0.02193 Eigenvalues --- 0.02199 0.02208 0.02214 0.02229 0.02238 Eigenvalues --- 0.02271 0.02273 0.02282 0.02306 0.02394 Eigenvalues --- 0.02487 0.02512 0.02576 0.02805 0.04047 Eigenvalues --- 0.04872 0.05061 0.05265 0.05635 0.05661 Eigenvalues --- 0.05714 0.05820 0.06715 0.06944 0.07080 Eigenvalues --- 0.07765 0.08486 0.08628 0.09221 0.12242 Eigenvalues --- 0.14063 0.14750 0.15090 0.15950 0.15976 Eigenvalues --- 0.15993 0.16000 0.16004 0.16007 0.16012 Eigenvalues --- 0.16028 0.16038 0.16095 0.16292 0.17239 Eigenvalues --- 0.17585 0.19714 0.20169 0.20398 0.22042 Eigenvalues --- 0.22457 0.22758 0.23038 0.23659 0.24071 Eigenvalues --- 0.24264 0.24416 0.24834 0.24916 0.25013 Eigenvalues --- 0.25334 0.25958 0.25988 0.26907 0.27839 Eigenvalues --- 0.28096 0.28682 0.29562 0.30693 0.31556 Eigenvalues --- 0.32439 0.33589 0.34007 0.34091 0.34558 Eigenvalues --- 0.34570 0.34631 0.34800 0.34939 0.35234 Eigenvalues --- 0.35462 0.35490 0.35535 0.35614 0.35653 Eigenvalues --- 0.35687 0.35731 0.35919 0.36164 0.36413 Eigenvalues --- 0.37109 0.40043 0.40782 0.41994 0.42515 Eigenvalues --- 0.42796 0.43333 0.44189 0.46029 0.46136 Eigenvalues --- 0.46507 0.46776 0.47341 0.47492 0.47710 Eigenvalues --- 0.48143 0.49453 0.49627 0.50303 0.52443 Eigenvalues --- 0.52905 0.53336 0.55095 0.56538 0.60377 Eigenvalues --- 0.63442 0.65775 1.29987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.55986676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73062 0.26938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 -0.00000 0.00000 0.00000 2.71729 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 -0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 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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 0.000006 0.000004 NO Predicted change in Energy=-2.506631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550224 2.613109 2 9 0 -3.555636 -0.925039 1.740166 3 9 0 -6.938572 -0.986901 -1.491856 4 8 0 -0.783426 0.307265 -1.221412 5 7 0 -2.204348 2.004702 0.784764 6 7 0 1.569342 -1.036723 0.238608 7 7 0 -1.995099 2.742731 -0.324967 8 7 0 -3.830409 3.466185 0.764828 9 7 0 8.697222 0.779589 -1.731493 10 6 0 -1.506736 -0.179296 -0.116407 11 6 0 -0.867494 -1.537585 0.291263 12 6 0 -1.388215 0.834174 1.047333 13 6 0 -2.976246 -0.397456 -0.489806 14 6 0 -0.783598 -2.491045 -0.903349 15 6 0 0.498881 -1.349176 0.899718 16 6 0 -3.934663 -0.764737 0.452955 17 6 0 -3.420157 -0.237151 -1.803063 18 6 0 2.669322 -0.932466 1.066502 19 6 0 -5.270034 -0.968933 0.152502 20 6 0 -4.751861 -0.433004 -2.158324 21 6 0 -3.307287 2.438482 1.413051 22 6 0 2.416519 -1.173448 2.389561 23 6 0 -5.651667 -0.795631 -1.169312 24 6 0 3.974130 -0.574149 0.479263 25 6 0 -2.994011 3.608051 -0.292430 26 6 0 5.158281 -0.666297 1.223016 27 6 0 4.034620 -0.132256 -0.848709 28 6 0 6.375589 -0.316977 0.660453 29 6 0 5.247467 0.218075 -1.422674 30 6 0 6.421304 0.127373 -0.666621 31 6 0 7.681993 0.488632 -1.256366 32 1 0 -1.519274 -1.969132 1.058049 33 1 0 -0.343965 1.144544 1.132526 34 1 0 -1.719486 0.407374 1.993868 35 1 0 -0.125533 -2.073290 -1.665976 36 1 0 -1.773749 -2.651119 -1.336009 37 1 0 -0.383481 -3.455188 -0.582671 38 1 0 -1.026872 1.242006 -1.341422 39 1 0 -2.694953 0.040076 -2.559034 40 1 0 -5.980307 -1.249776 0.919860 41 1 0 -5.093321 -0.309578 -3.178864 42 1 0 -3.675413 1.985390 2.323081 43 1 0 3.095858 -1.143146 3.228502 44 1 0 -3.115505 4.364832 -1.054022 45 1 0 5.135498 -1.024584 2.246367 46 1 0 3.117827 -0.065084 -1.422323 47 1 0 7.289734 -0.391490 1.238427 48 1 0 5.291171 0.562217 -2.449880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741152 4.679107 0.000000 4 O 4.531038 4.239654 6.295540 0.000000 5 N 4.975620 3.364841 6.045292 2.987482 0.000000 6 N 2.561240 5.341587 8.682257 3.077902 4.877426 7 N 5.885761 4.489163 6.301563 2.864133 1.349064 8 N 7.045244 4.506621 5.880755 4.817471 2.186414 9 N 9.345176 12.848763 15.737088 9.506101 11.255073 10 C 3.802558 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387200 3.818182 12 C 3.569864 2.876206 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138205 6.363371 2.816328 5.007993 15 C 1.744520 4.162373 7.820906 2.981158 4.309195 16 C 5.225499 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611926 3.610847 2.754461 3.633310 18 C 2.534987 6.261308 9.942826 4.323535 5.697280 19 C 6.536941 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592820 21 C 5.820461 3.388503 5.775635 4.225205 1.341412 22 C 1.715252 6.012492 10.130050 5.046909 5.833389 23 C 7.480775 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642669 11.096970 5.128697 6.702044 25 C 7.009189 4.999577 6.173472 4.079814 2.086778 26 C 4.698378 8.733083 12.401901 6.498225 7.844399 27 C 4.972927 8.058707 11.025198 4.852386 6.794081 28 C 6.073655 10.008234 13.503633 7.428499 8.889374 29 C 6.290335 9.423635 12.245664 6.034910 7.974608 30 C 6.755899 10.316954 13.431638 7.228299 8.946103 31 C 8.189582 11.715886 14.696720 8.467435 10.208057 32 H 2.789336 2.387925 6.069233 3.304451 4.041703 33 H 3.266279 3.868750 7.410754 2.536767 2.078903 34 H 3.217822 2.282792 6.429085 3.350262 2.061184 35 H 4.400577 4.968490 6.901309 2.509483 5.192073 36 H 4.818512 3.951877 5.428564 3.121844 5.134176 37 H 3.891688 4.675445 7.063163 3.837186 5.915727 38 H 5.159574 4.537281 6.319719 0.973349 2.547317 39 H 6.419042 4.489470 4.494647 2.348309 3.909147 40 H 6.954444 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423320 42 H 5.678137 2.970646 5.834078 4.872691 2.128573 43 H 2.451378 6.819464 11.090355 6.079003 6.631213 44 H 7.964986 5.998661 6.591554 4.682996 3.127547 45 H 4.424013 8.706432 12.639576 6.988060 8.073797 46 H 4.904935 7.434782 10.098799 3.924129 6.122156 47 H 6.774503 10.870072 14.500126 8.468470 9.802303 48 H 7.116492 9.901232 12.364634 6.202811 8.290144 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050560 2.253753 0.000000 9 N 7.614917 10.961659 13.053388 0.000000 10 C 3.213015 2.969889 4.411980 10.375390 0.000000 11 C 2.488334 4.469042 5.834453 10.047120 1.555562 12 C 3.591856 2.427778 3.601611 10.461400 1.547727 13 C 4.647754 3.294024 4.151076 11.798181 1.531823 14 C 2.992565 5.403209 6.895975 10.063241 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082817 4.243682 12.912059 2.561590 17 C 5.450030 3.618736 4.525160 12.160170 2.551340 18 C 1.380664 6.099187 7.854021 6.862615 4.405224 19 C 6.840254 4.972888 4.702950 14.201796 3.854640 20 C 6.787294 4.587616 4.959594 13.510381 3.842477 21 C 6.102284 2.198889 1.322884 12.519917 3.526187 22 C 2.315815 6.493650 7.949218 7.761744 4.760267 23 C 7.360933 5.157849 5.022048 14.446036 4.320756 24 C 2.460670 6.876058 8.792990 5.387730 5.527262 25 C 6.533002 1.321992 1.355537 12.114290 4.072711 26 C 3.739887 8.073944 9.903731 4.831544 6.815693 27 C 2.842167 6.700549 8.798349 4.832249 5.589731 28 C 4.878114 8.966676 10.885109 3.509108 7.921711 29 C 4.226462 7.748136 9.886517 3.508771 6.890827 30 C 5.071104 8.820015 10.876320 2.595985 7.953025 31 C 6.475042 9.979709 12.061777 1.158054 9.283231 32 H 3.328726 4.933639 5.913544 10.941380 2.140798 33 H 3.036075 2.721164 4.204820 9.490988 2.159727 34 H 3.997842 3.302552 3.914442 11.069086 2.200615 35 H 2.752184 5.337382 7.093709 9.272767 2.810000 36 H 4.032611 5.492251 6.787104 11.025760 2.769230 37 H 3.215119 6.409205 7.848724 10.085251 3.494362 38 H 3.798608 2.054950 4.152479 9.742894 1.936758 39 H 5.212534 3.575639 4.906684 11.446106 2.725144 40 H 7.583317 5.776815 5.185209 15.052503 4.715148 41 H 7.523226 5.201951 5.603932 13.908999 4.717967 42 H 6.402003 3.226326 2.155210 13.075764 3.916648 43 H 3.358726 7.324276 8.676911 7.724878 5.770727 44 H 7.266049 2.101914 2.151016 12.363391 4.910841 45 H 4.092519 8.464622 10.136540 5.635981 7.100456 46 H 2.469936 5.935489 8.095152 5.651433 4.806771 47 H 5.842846 9.923491 11.779793 3.488964 8.902723 48 H 4.861747 7.896811 10.098049 3.487766 7.225404 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167170 3.064995 1.393648 3.840431 4.494160 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425493 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829519 20 C 4.723228 4.816232 2.436807 4.643017 6.145021 21 C 4.797927 2.527923 3.431180 6.002912 5.394143 22 C 3.914102 4.506453 6.162372 4.777035 2.434717 23 C 5.056885 5.074131 2.788933 5.161711 6.512798 24 C 4.940130 5.573224 7.019832 5.312447 3.585361 25 C 5.598244 3.473894 4.010407 6.515990 6.180260 26 C 6.159324 6.718548 8.317244 6.569403 4.720260 27 C 5.225438 5.825469 7.025054 5.364894 4.127874 28 C 7.354484 7.858211 9.422653 7.643691 5.971464 29 C 6.588830 7.107235 8.299312 6.631951 5.513516 30 C 7.537653 8.026568 9.413855 7.669600 6.301485 31 C 8.921572 9.364567 10.722445 8.981611 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642579 34 H 2.721694 1.089874 2.897556 4.203640 3.033774 35 H 2.160619 4.172500 3.509752 1.090490 2.738069 36 H 2.170086 4.239838 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766532 3.750314 39 H 3.735347 3.917147 2.133605 3.577869 4.908520 40 H 5.159344 5.044443 3.426075 5.645408 6.479982 41 H 5.604230 5.735566 3.423561 5.339521 6.999166 42 H 4.942069 2.860788 3.752216 6.229841 5.529016 43 H 4.948850 5.364159 7.159072 5.825736 3.494277 44 H 6.457698 4.456991 4.797616 7.243172 7.037810 45 H 6.334155 6.888504 8.583724 6.863448 4.839116 46 H 4.581204 5.216539 6.173961 4.623391 3.728224 47 H 8.291624 8.766160 10.410436 8.612434 6.866409 48 H 7.060608 7.544445 8.550616 6.972588 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767542 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402351 4.185109 6.870462 4.129387 4.804888 22 C 6.652443 7.247174 1.368380 8.008081 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745842 1.475048 9.258359 9.117001 25 C 4.534501 4.153215 7.384872 5.130987 4.785575 26 C 9.126024 9.106641 2.508039 10.487485 10.473719 27 C 8.099619 7.516348 2.484433 9.395692 8.888632 28 C 10.322056 10.101085 3.778904 11.674913 11.479508 29 C 9.423132 8.687901 3.763851 10.700841 10.047469 30 C 10.454443 9.913563 4.266655 11.771161 11.286222 31 C 11.808447 11.139272 5.704570 13.109707 12.500547 32 H 2.766010 3.846956 4.314983 3.986053 4.811898 33 H 4.123140 4.470986 3.660359 5.449164 5.722578 34 H 2.941983 4.210033 4.681540 4.229804 5.209821 35 H 4.551006 3.774221 4.071748 5.567078 4.933139 36 H 3.380589 2.959061 5.335420 4.155650 3.803339 37 H 4.574050 4.589827 4.289930 5.531757 5.540669 38 H 3.962582 2.851110 4.918158 5.012433 4.165157 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335833 4.693603 7.095670 3.997781 5.204841 43 H 7.568030 8.282265 2.213721 8.915171 9.545097 44 H 5.408740 4.672486 8.125405 5.877648 5.188100 45 H 9.249414 9.498271 2.735432 10.614257 10.840255 46 H 7.331017 6.551321 2.673530 8.582146 7.912588 47 H 11.258036 11.134462 4.655150 12.619843 12.511581 48 H 9.762339 8.771806 4.633909 10.984346 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756491 8.826321 0.000000 24 C 7.935172 2.536642 9.768461 0.000000 25 C 2.091578 7.702574 5.217707 8.163412 0.000000 26 C 9.018958 3.022464 11.072259 1.401382 9.328799 27 C 8.101102 3.766792 9.714268 1.400870 7.981290 28 C 10.095398 4.404270 12.175058 2.421977 10.203099 29 C 9.281992 4.948105 10.949105 2.422059 8.982837 30 C 10.213313 5.202950 12.118633 2.791746 10.045064 31 C 11.475714 6.616685 13.395649 4.229676 11.164095 32 H 4.769704 4.230426 4.838896 5.697233 5.924830 33 H 3.245651 3.817525 6.102003 4.693251 3.888716 34 H 2.642699 4.445460 5.187964 5.972829 4.134719 35 H 6.321397 4.870228 5.693615 4.863817 6.510948 36 H 5.984406 5.798425 4.302194 6.375511 6.461835 37 H 6.875092 4.677659 5.930528 5.330747 7.535811 38 H 3.770805 5.622419 5.056710 5.623463 3.250875 39 H 4.680253 7.217228 3.372224 7.354264 4.237615 40 H 4.581650 8.524819 2.163075 9.987063 5.829759 41 H 5.641581 9.388894 2.141564 9.781133 5.299663 42 H 1.081186 6.862529 4.882261 8.274443 3.152496 43 H 7.558055 1.079927 9.796975 2.941672 8.488659 44 H 3.135929 8.551847 5.751155 8.775387 1.080509 45 H 9.163398 2.726813 11.317341 2.162018 9.695138 46 H 7.455823 4.031224 8.803507 2.146726 7.219636 47 H 10.969781 5.068017 13.169677 3.406306 11.139806 48 H 9.611248 5.890360 11.100869 3.406729 9.087130 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437931 32 H 6.805463 6.152688 8.075677 7.531709 8.391817 33 H 5.793275 4.972676 6.892844 6.217034 7.073926 34 H 7.003618 6.440588 8.236074 7.761896 8.569076 35 H 6.184221 4.662875 7.124710 5.846253 6.978732 36 H 7.651220 6.349746 8.708949 7.585332 8.679113 37 H 6.461388 5.534642 7.555048 6.775400 7.690702 38 H 6.962332 5.267832 7.825239 6.357859 7.561289 39 H 8.745064 6.945650 9.631579 8.025274 9.311014 40 H 11.157979 10.231102 12.393772 11.563087 12.578292 41 H 11.162398 9.422333 12.094474 10.502120 11.793595 42 H 9.288473 8.601702 10.444513 9.837269 10.692719 43 H 2.915982 4.304279 4.246654 5.302432 5.276817 44 H 9.947496 8.449274 10.720989 9.341884 10.443029 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399585 3.328945 0.000000 34 H 9.947786 2.561957 1.782522 0.000000 35 H 8.227314 3.061646 4.270103 4.699877 0.000000 36 H 9.963706 2.502275 4.748158 4.521660 1.777465 37 H 9.003303 2.488041 4.909276 4.831443 1.774747 38 H 8.741804 4.038729 2.568322 3.507204 3.450933 39 H 10.468006 4.301445 4.513824 4.670692 3.444675 40 H 13.943331 4.520773 6.127507 4.696194 6.453148 41 H 12.943794 5.786136 6.577153 6.217229 5.484381 42 H 12.001808 4.678407 3.636342 2.534593 6.707243 43 H 6.618866 5.166484 4.632388 5.207300 5.932827 44 H 11.473963 6.864976 4.778355 5.186518 7.124875 45 H 4.587331 6.825705 5.997522 7.007501 6.639628 46 H 4.600625 5.592884 4.469280 5.940806 3.822518 47 H 2.674411 8.950984 7.787424 9.076063 8.139422 48 H 2.673186 8.068175 6.702797 8.301818 6.074626 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801383 0.000000 39 H 3.096278 4.633118 2.389500 0.000000 40 H 4.974721 6.200476 5.988230 4.955803 0.000000 41 H 4.460772 6.230383 4.724364 2.501723 4.297704 42 H 6.205037 6.991430 4.582136 5.346083 4.212822 43 H 6.842647 5.654765 6.600762 8.272187 9.365787 44 H 7.148664 8.296917 3.767894 4.598417 6.605083 45 H 7.950895 6.661113 7.482276 9.248856 11.196940 46 H 5.533765 4.945400 4.346672 5.923815 9.469180 47 H 9.689188 8.460548 8.859451 10.691161 13.301584 48 H 7.840875 7.199144 6.450461 8.003918 11.903137 41 42 43 44 45 41 H 0.000000 42 H 6.127703 0.000000 43 H 10.431291 7.513829 0.000000 44 H 5.502438 4.168940 9.341245 0.000000 45 H 11.600565 9.311174 2.266888 10.393142 0.000000 46 H 8.400487 8.023753 4.774189 7.655993 4.295454 47 H 13.147594 11.272111 4.702551 11.668201 2.461196 48 H 10.446488 10.257007 6.322316 9.331693 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307004434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2402 727. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000776 -0.000003279 -0.000002017 2 9 0.000000508 -0.000002429 -0.000000127 3 9 -0.000000285 0.000001272 0.000000663 4 8 -0.000000341 0.000001435 0.000000677 5 7 0.000000113 -0.000001056 0.000002961 6 7 0.000000239 -0.000000235 -0.000001553 7 7 -0.000000274 0.000000385 0.000004179 8 7 -0.000000194 -0.000001160 0.000005299 9 7 -0.000000472 0.000002729 -0.000001183 10 6 0.000000008 0.000000038 0.000000268 11 6 0.000000223 -0.000000443 -0.000001554 12 6 0.000000190 -0.000001358 0.000001506 13 6 -0.000000053 0.000000352 0.000000349 14 6 -0.000000040 0.000001016 -0.000002731 15 6 0.000000218 -0.000000995 -0.000001596 16 6 0.000000155 -0.000000890 0.000000250 17 6 -0.000000489 0.000001940 0.000000630 18 6 0.000000451 -0.000001149 -0.000001722 19 6 0.000000089 -0.000000622 0.000000242 20 6 -0.000000541 0.000002253 0.000000811 21 6 0.000000168 -0.000002165 0.000003963 22 6 0.000000683 -0.000002648 -0.000002021 23 6 -0.000000224 0.000000990 0.000000531 24 6 0.000000116 -0.000000318 -0.000001603 25 6 -0.000000217 -0.000000070 0.000005141 26 6 0.000000259 -0.000001107 -0.000002065 27 6 -0.000000206 0.000001284 -0.000000986 28 6 0.000000190 -0.000000364 -0.000001865 29 6 -0.000000425 0.000002103 -0.000000988 30 6 -0.000000145 0.000001275 -0.000001394 31 6 -0.000000388 0.000002108 -0.000001225 32 1 0.000000406 -0.000001439 -0.000001905 33 1 0.000000183 -0.000001450 0.000001589 34 1 0.000000472 -0.000002601 0.000001053 35 1 -0.000000268 0.000002011 -0.000002403 36 1 -0.000000155 0.000001482 -0.000002687 37 1 0.000000107 0.000000661 -0.000004023 38 1 -0.000000438 0.000001528 0.000001894 39 1 -0.000000651 0.000002922 0.000000850 40 1 0.000000331 -0.000001608 0.000000104 41 1 -0.000000777 0.000003487 0.000001041 42 1 0.000000394 -0.000003166 0.000003493 43 1 0.000000899 -0.000003734 -0.000002074 44 1 -0.000000617 0.000001056 0.000006249 45 1 0.000000663 -0.000002371 -0.000002451 46 1 -0.000000340 0.000001954 -0.000000781 47 1 0.000000355 -0.000000986 -0.000002224 48 1 -0.000000658 0.000003364 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000059 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 54 DE= 1.77D-11 DEPred=-2.51D-12 R=-7.08D+00 Trust test=-7.08D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00212 0.00257 0.00441 0.00613 Eigenvalues --- 0.00793 0.00938 0.01295 0.01456 0.01491 Eigenvalues --- 0.01570 0.01830 0.01941 0.02091 0.02105 Eigenvalues --- 0.02148 0.02153 0.02187 0.02191 0.02193 Eigenvalues --- 0.02199 0.02208 0.02214 0.02229 0.02238 Eigenvalues --- 0.02271 0.02273 0.02283 0.02304 0.02359 Eigenvalues --- 0.02466 0.02504 0.02665 0.02808 0.04047 Eigenvalues --- 0.04891 0.05115 0.05272 0.05635 0.05688 Eigenvalues --- 0.05714 0.05827 0.06723 0.06995 0.07304 Eigenvalues --- 0.07775 0.08439 0.08727 0.09234 0.12320 Eigenvalues --- 0.14222 0.15046 0.15209 0.15949 0.15973 Eigenvalues --- 0.15994 0.16000 0.16004 0.16007 0.16011 Eigenvalues --- 0.16026 0.16041 0.16094 0.16272 0.17268 Eigenvalues --- 0.17469 0.19712 0.20358 0.21023 0.22036 Eigenvalues --- 0.22470 0.22756 0.23050 0.23666 0.24051 Eigenvalues --- 0.24255 0.24356 0.24862 0.24920 0.25013 Eigenvalues --- 0.25305 0.25962 0.25984 0.26868 0.27826 Eigenvalues --- 0.28307 0.28699 0.29598 0.30807 0.31621 Eigenvalues --- 0.32518 0.33695 0.34052 0.34102 0.34558 Eigenvalues --- 0.34573 0.34632 0.34823 0.34957 0.35175 Eigenvalues --- 0.35463 0.35490 0.35531 0.35611 0.35667 Eigenvalues --- 0.35692 0.35722 0.35927 0.36166 0.36416 Eigenvalues --- 0.37039 0.40020 0.40592 0.42002 0.42547 Eigenvalues --- 0.42953 0.43460 0.44259 0.45989 0.46112 Eigenvalues --- 0.46518 0.46769 0.47306 0.47495 0.47711 Eigenvalues --- 0.48135 0.49283 0.49641 0.50189 0.52373 Eigenvalues --- 0.52908 0.53292 0.55105 0.56547 0.60462 Eigenvalues --- 0.63522 0.65727 1.29994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.96344709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31086377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56160 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91336 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 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0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.565919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758177 -1.550184 2.613125 2 9 0 -3.555653 -0.925074 1.740150 3 9 0 -6.938538 -0.986914 -1.491924 4 8 0 -0.783412 0.307322 -1.221359 5 7 0 -2.204389 2.004708 0.784816 6 7 0 1.569352 -1.036699 0.238619 7 7 0 -1.995111 2.742771 -0.324887 8 7 0 -3.830521 3.466112 0.764814 9 7 0 8.697241 0.779480 -1.731560 10 6 0 -1.506735 -0.179266 -0.116375 11 6 0 -0.867484 -1.537554 0.291283 12 6 0 -1.388244 0.834188 1.047384 13 6 0 -2.976236 -0.397436 -0.489801 14 6 0 -0.783585 -2.491004 -0.903336 15 6 0 0.498892 -1.349143 0.899735 16 6 0 -3.934663 -0.764751 0.452937 17 6 0 -3.420129 -0.237107 -1.803061 18 6 0 2.669337 -0.932446 1.066507 19 6 0 -5.270026 -0.968959 0.152459 20 6 0 -4.751825 -0.432970 -2.158347 21 6 0 -3.307391 2.438418 1.413044 22 6 0 2.416537 -1.173418 2.389567 23 6 0 -5.651641 -0.795633 -1.169357 24 6 0 3.974146 -0.574149 0.479256 25 6 0 -2.994067 3.608042 -0.292391 26 6 0 5.158293 -0.666242 1.223021 27 6 0 4.034640 -0.132336 -0.848743 28 6 0 6.375602 -0.316950 0.660443 29 6 0 5.247488 0.217967 -1.422724 30 6 0 6.421322 0.127319 -0.666659 31 6 0 7.682012 0.488548 -1.256420 32 1 0 -1.519260 -1.969111 1.058067 33 1 0 -0.344000 1.144571 1.132594 34 1 0 -1.719522 0.407372 1.993908 35 1 0 -0.125532 -2.073235 -1.665967 36 1 0 -1.773738 -2.651090 -1.335989 37 1 0 -0.383451 -3.455143 -0.582669 38 1 0 -1.026865 1.242062 -1.341358 39 1 0 -2.694918 0.040147 -2.559016 40 1 0 -5.980308 -1.249829 0.919800 41 1 0 -5.093272 -0.309526 -3.178889 42 1 0 -3.675548 1.985289 2.323042 43 1 0 3.095879 -1.143122 3.228506 44 1 0 -3.115550 4.364835 -1.053972 45 1 0 5.135508 -1.024462 2.246395 46 1 0 3.117850 -0.065205 -1.422366 47 1 0 7.289744 -0.391421 1.238426 48 1 0 5.291194 0.562046 -2.449950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445444 0.000000 3 F 8.741174 4.679107 0.000000 4 O 4.531014 4.239653 6.295541 0.000000 5 N 4.975617 3.364848 6.045289 2.987480 0.000000 6 N 2.561240 5.341604 8.682249 3.077893 4.877459 7 N 5.885743 4.489183 6.301587 2.864139 1.349065 8 N 7.045256 4.506590 5.880653 4.817439 2.186415 9 N 9.345178 12.848801 15.737063 9.506104 11.255171 10 C 3.802553 2.863736 5.661177 1.407464 2.463455 11 C 2.834411 3.114578 6.351435 2.387200 3.818181 12 C 3.569860 2.876211 6.369479 2.406367 1.450914 13 C 4.990272 2.363643 4.129355 2.416679 2.826781 14 C 3.953185 4.138178 6.363346 2.816339 5.007991 15 C 1.744521 4.162387 7.820909 2.981143 4.309205 16 C 5.225520 1.351396 3.585402 3.725988 3.282361 17 C 6.219736 3.611926 3.610847 2.754461 3.633299 18 C 2.534988 6.261338 9.942827 4.323521 5.697318 19 C 6.536966 2.337042 2.342702 4.862713 4.317488 20 C 7.373957 4.107466 2.352166 4.144187 4.592811 21 C 5.820480 3.388468 5.775550 4.225177 1.341413 22 C 1.715252 6.012527 10.130064 5.046886 5.833410 23 C 7.480794 3.588197 1.340426 4.991880 4.852241 24 C 3.981017 7.642701 11.096963 5.128688 6.702102 25 C 7.009183 4.999574 6.173439 4.079795 2.086779 26 C 4.698378 8.733113 12.401898 6.498205 7.844430 27 C 4.972929 8.058743 11.025181 4.852398 6.794185 28 C 6.073656 10.008267 13.503624 7.428484 8.889421 29 C 6.290337 9.423672 12.245642 6.034922 7.974719 30 C 6.755901 10.316990 13.431621 7.228297 8.946187 31 C 8.189584 11.715924 14.696698 8.467436 10.208149 32 H 2.789341 2.387917 6.069246 3.304451 4.041695 33 H 3.266263 3.868756 7.410753 2.536762 2.078902 34 H 3.217832 2.282802 6.429090 3.350262 2.061185 35 H 4.400586 4.968464 6.901263 2.509488 5.192071 36 H 4.818515 3.951833 5.428532 3.121872 5.134172 37 H 3.891694 4.675425 7.063148 3.837191 5.915725 38 H 5.159549 4.537284 6.319722 0.973349 2.547314 39 H 6.419039 4.489471 4.494647 2.348311 3.909135 40 H 6.954476 2.580192 2.608399 5.832410 4.986762 41 H 8.326231 5.190388 2.590311 4.773606 5.423309 42 H 5.678172 2.970581 5.833958 4.872659 2.128573 43 H 2.451376 6.819503 11.090374 6.078979 6.631237 44 H 7.964974 5.998663 6.591530 4.682980 3.127548 45 H 4.424014 8.706459 12.639582 6.988031 8.073795 46 H 4.904937 7.434819 10.098779 3.924160 6.122290 47 H 6.774503 10.870103 14.500119 8.468449 9.802335 48 H 7.116494 9.901272 12.364605 6.202835 8.290281 6 7 8 9 10 6 N 0.000000 7 N 5.225641 0.000000 8 N 7.050590 2.253753 0.000000 9 N 7.614914 10.961735 13.053532 0.000000 10 C 3.213023 2.969897 4.411945 10.375410 0.000000 11 C 2.488333 4.469048 5.834423 10.047115 1.555562 12 C 3.591892 2.427777 3.601609 10.461478 1.547728 13 C 4.647754 3.294041 4.151008 11.798185 1.531822 14 C 2.992554 5.403221 6.895925 10.063204 2.546839 15 C 1.296372 4.946059 6.476782 8.869480 2.534488 16 C 5.514895 4.082840 4.243621 12.912074 2.561590 17 C 5.450021 3.618750 4.525067 12.160149 2.551340 18 C 1.380665 6.099203 7.854075 6.862616 4.405232 19 C 6.840256 4.972914 4.702872 14.201800 3.854640 20 C 6.787283 4.587634 4.959487 13.510350 3.842477 21 C 6.102322 2.198889 1.322884 12.520056 3.526153 22 C 2.315814 6.493646 7.949265 7.761748 4.760268 23 C 7.360927 5.157872 5.021948 14.446019 4.320755 24 C 2.460669 6.876091 8.793070 5.387731 5.527274 25 C 6.533022 1.321992 1.355538 12.114398 4.072694 26 C 3.739890 8.073944 9.903791 4.831544 6.815696 27 C 2.842160 6.700639 8.798475 4.832249 5.589758 28 C 4.878116 8.966694 10.885192 3.509109 7.921719 29 C 4.226456 7.748233 9.886659 3.508771 6.890854 30 C 5.071102 8.820076 10.876440 2.595985 7.953043 31 C 6.475039 9.979779 12.061911 1.158054 9.283251 32 H 3.328725 4.933642 5.913508 10.941374 2.140797 33 H 3.036123 2.721151 4.204836 9.491085 2.159727 34 H 3.997883 3.302552 3.914446 11.069170 2.200618 35 H 2.752179 5.337390 7.093660 9.272735 2.809995 36 H 4.032604 5.492273 6.787039 11.025728 2.769235 37 H 3.215094 6.409215 7.848680 10.085185 3.494362 38 H 3.798607 2.054955 4.152451 9.742919 1.936758 39 H 5.212520 3.575645 4.906595 11.446073 2.725146 40 H 7.583323 5.776841 5.185143 15.052516 4.715148 41 H 7.523210 5.201966 5.603818 13.908952 4.717967 42 H 6.402047 3.226326 2.155210 13.075920 3.916606 43 H 3.358726 7.324271 8.676972 7.724889 5.770728 44 H 7.266063 2.101914 2.151016 12.363492 4.910828 45 H 4.092528 8.464588 10.136568 5.635980 7.100452 46 H 2.469923 5.935618 8.095297 5.651433 4.806809 47 H 5.842849 9.923489 11.779863 3.488965 8.902726 48 H 4.861739 7.896943 10.098218 3.487766 7.225438 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902284 3.059699 0.000000 15 C 1.507546 2.889639 3.861744 2.489912 0.000000 16 C 3.167166 3.064999 1.393648 3.840406 4.494168 17 C 3.548723 3.660774 1.395492 3.583423 4.888809 18 C 3.670999 4.425531 5.880546 4.269901 2.216367 19 C 4.441277 4.372695 2.449614 4.853811 5.829526 20 C 4.723230 4.816231 2.436807 4.643004 6.145020 21 C 4.797901 2.527922 3.431116 6.002868 5.394154 22 C 3.914101 4.506473 6.162379 4.777032 2.434717 23 C 5.056884 5.074131 2.788934 5.161688 6.512801 24 C 4.940128 5.573276 7.019836 5.312429 3.585360 25 C 5.598230 3.473892 4.010379 6.515968 6.180259 26 C 6.159327 6.718577 8.317245 6.569403 4.720263 27 C 5.225430 5.825558 7.025062 5.364847 4.127869 28 C 7.354485 7.858253 9.422654 7.643682 5.971466 29 C 6.588821 7.107327 8.299319 6.631902 5.513511 30 C 7.537649 8.026638 9.413859 7.669570 6.301484 31 C 8.921567 9.364642 10.722449 8.981577 7.721614 32 H 1.094993 2.806379 2.643640 2.158864 2.117160 33 H 2.859307 1.092724 3.455231 4.189947 2.642593 34 H 2.721697 1.089874 2.897561 4.203640 3.033796 35 H 2.160619 4.172507 3.509726 1.090491 2.738073 36 H 2.170086 4.239838 2.690909 1.092345 3.443599 37 H 2.162228 4.697344 4.010078 1.092016 2.722368 38 H 3.227567 2.450111 2.685731 3.766541 3.750303 39 H 3.735353 3.917144 2.133605 3.577876 4.908514 40 H 5.159339 5.044448 3.426076 5.645376 6.479992 41 H 5.604233 5.735564 3.423560 5.339512 6.999162 42 H 4.942033 2.860786 3.752133 6.229781 5.529031 43 H 4.948849 5.364179 7.159081 5.825732 3.494276 44 H 6.457686 4.456989 4.797596 7.243154 7.037805 45 H 6.334164 6.888508 8.583724 6.863469 4.839124 46 H 4.581190 5.216652 6.173973 4.623320 3.728216 47 H 8.291627 8.766190 10.410435 8.612435 6.866412 48 H 7.060595 7.544555 8.550626 6.972523 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634561 6.767534 0.000000 19 C 1.383901 2.789585 7.991890 0.000000 20 C 2.756199 1.392123 8.106961 2.428094 0.000000 21 C 3.402289 4.185030 6.870524 4.129314 4.804799 22 C 6.652465 7.247171 1.368380 8.008103 8.521573 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911149 7.745829 1.475048 9.258368 9.116987 25 C 4.534484 4.153170 7.384902 5.130967 4.785528 26 C 9.126038 9.106627 2.508039 10.487496 10.473705 27 C 8.099636 7.516334 2.484433 9.395698 8.888611 28 C 10.322071 10.101068 3.778905 11.674922 11.479489 29 C 9.423148 8.687884 3.763851 10.700845 10.047444 30 C 10.454458 9.913545 4.266656 11.771168 11.286198 31 C 11.808462 11.139252 5.704570 13.109712 12.500519 32 H 2.766015 3.846972 4.314984 3.986060 4.811915 33 H 4.123143 4.470982 3.660405 5.449166 5.722574 34 H 2.941992 4.210035 4.681588 4.229811 5.209824 35 H 4.550973 3.774192 4.071745 5.567038 4.933102 36 H 3.380551 2.959067 5.335413 4.155608 3.803332 37 H 4.574034 4.589829 4.289907 5.531739 5.540666 38 H 3.962585 2.851109 4.918151 5.012437 4.165157 39 H 3.355099 1.083637 6.547182 3.873187 2.148312 40 H 2.153584 3.872221 8.656709 1.082682 3.413417 41 H 3.839240 2.167384 8.869584 3.400585 1.083204 42 H 3.335739 4.693507 7.095747 3.997671 5.204728 43 H 7.568056 8.282264 2.213722 8.915199 9.545102 44 H 5.408731 4.672448 8.125426 5.877636 5.188061 45 H 9.249429 9.498260 2.735434 10.614272 10.840248 46 H 7.331035 6.551310 2.673529 8.582151 7.912567 47 H 11.258049 11.134444 4.655150 12.619853 12.511562 48 H 9.762355 8.771788 4.633909 10.984348 10.096402 21 22 23 24 25 21 C 0.000000 22 C 6.838298 0.000000 23 C 4.756405 8.826334 0.000000 24 C 7.935257 2.536643 9.768457 0.000000 25 C 2.091578 7.702590 5.217674 8.163464 0.000000 26 C 9.019026 3.022462 11.072257 1.401382 9.328823 27 C 8.101227 3.766797 9.714257 1.400870 7.981395 28 C 10.095485 4.404271 12.175051 2.421977 10.203143 29 C 9.282130 4.948110 10.949091 2.422059 8.982955 30 C 10.213432 5.202954 12.118621 2.791746 10.045150 31 C 11.475845 6.616689 13.395634 4.229677 11.164195 32 H 4.769668 4.230428 4.838909 5.697231 5.924814 33 H 3.245671 3.817541 6.102002 4.693317 3.888717 34 H 2.642704 4.445495 5.187970 5.972889 4.134721 35 H 6.321357 4.870231 5.693572 4.863805 6.510922 36 H 5.984344 5.798421 4.302165 6.375497 6.461813 37 H 6.875054 4.677649 5.930516 5.330710 7.535791 38 H 3.770782 5.622399 5.056713 5.623465 3.250858 39 H 4.680181 7.217216 3.372223 7.354242 4.237564 40 H 4.581588 8.524850 2.163075 9.987080 5.829747 41 H 5.641491 9.388890 2.141564 9.781110 5.299610 42 H 1.081186 6.862606 4.882143 8.274544 3.152497 43 H 7.558122 1.079927 9.796992 2.941677 8.488682 44 H 3.135930 8.551854 5.751131 8.775428 1.080509 45 H 9.163435 2.726809 11.317345 2.162019 9.695128 46 H 7.455965 4.031230 8.803495 2.146726 7.219773 47 H 10.969857 5.068016 13.169672 3.406306 11.139833 48 H 9.611408 5.890367 11.100850 3.406729 9.087283 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455154 1.437931 32 H 6.805467 6.152679 8.075678 7.531700 8.391813 33 H 5.793310 4.972793 6.892896 6.217151 7.074015 34 H 7.003659 6.440677 8.236128 7.761989 8.569153 35 H 6.184229 4.662829 7.124708 5.846205 6.978707 36 H 7.651221 6.349706 8.708943 7.585289 8.679087 37 H 6.461378 5.534561 7.555024 6.775316 7.690645 38 H 6.962315 5.267871 7.825231 6.357900 7.561306 39 H 8.745039 6.945627 9.631551 8.025247 9.310985 40 H 11.157998 10.231114 12.393790 11.563098 12.578307 41 H 11.162376 9.422300 12.094445 10.502080 11.793557 42 H 9.288563 8.601834 10.444623 9.837416 10.692855 43 H 2.915979 4.304291 4.246657 5.302445 5.276827 44 H 9.947508 8.449372 10.721021 9.341996 10.443107 45 H 1.084498 3.404067 2.133929 3.875384 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801037 0.000000 33 H 8.399679 3.328935 0.000000 34 H 9.947867 2.561947 1.782523 0.000000 35 H 8.227284 3.061647 4.270123 4.699883 0.000000 36 H 9.963677 2.502271 4.748167 4.521653 1.777465 37 H 9.003240 2.488045 4.909283 4.831445 1.774747 38 H 8.741826 4.038728 2.568316 3.507205 3.450937 39 H 10.467975 4.301463 4.513818 4.670693 3.444658 40 H 13.943345 4.520778 6.127512 4.696203 6.453106 41 H 12.943751 5.786154 6.577148 6.217232 5.484345 42 H 12.001956 4.678356 3.636370 2.534599 6.707192 43 H 6.618876 5.166485 4.632403 5.207336 5.932830 44 H 11.474055 6.864963 4.778353 5.186520 7.124850 45 H 4.587329 6.825717 5.997521 7.007519 6.639657 46 H 4.600625 5.592870 4.469428 5.940912 3.822441 47 H 2.674411 8.950988 7.787459 9.076106 8.139430 48 H 2.673186 8.068161 6.702937 8.301924 6.074559 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964149 4.801388 0.000000 39 H 3.096309 4.633129 2.389497 0.000000 40 H 4.974671 6.200453 5.988235 4.955803 0.000000 41 H 4.460775 6.230383 4.724364 2.501722 4.297704 42 H 6.204950 6.991377 4.582111 5.345999 4.212718 43 H 6.842642 5.654754 6.600741 8.272175 9.365825 44 H 7.148650 8.296900 3.767879 4.598371 6.605079 45 H 7.950916 6.661135 7.482241 9.248835 11.196964 46 H 5.533705 4.945289 4.346743 5.923796 9.469190 47 H 9.689191 8.460538 8.859432 10.691132 13.301604 48 H 7.840817 7.199038 6.450525 8.003891 11.903145 41 42 43 44 45 41 H 0.000000 42 H 6.127590 0.000000 43 H 10.431289 7.513924 0.000000 44 H 5.502391 4.168940 9.341256 0.000000 45 H 11.600551 9.311239 2.266872 10.393118 0.000000 46 H 8.400452 8.023894 4.774202 7.656126 4.295454 47 H 13.147565 11.272212 4.702550 11.668214 2.461194 48 H 10.446441 10.257171 6.322332 9.331844 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894099 0.0617340 0.0598184 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6309805582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000002 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3495. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3495. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000688 -0.000003134 -0.000002091 2 9 0.000000419 -0.000002346 -0.000000211 3 9 -0.000000474 0.000001284 0.000000614 4 8 -0.000000619 0.000001363 0.000000539 5 7 -0.000000835 -0.000001105 0.000002742 6 7 0.000000188 -0.000000577 -0.000001480 7 7 -0.000000030 -0.000000227 0.000003672 8 7 -0.000000077 -0.000001190 0.000005189 9 7 -0.000000560 0.000002756 -0.000001091 10 6 0.000000407 -0.000000167 0.000000440 11 6 -0.000000015 -0.000000202 -0.000001463 12 6 0.000000322 -0.000001206 0.000001291 13 6 -0.000000440 0.000000315 0.000000337 14 6 -0.000000049 0.000000887 -0.000002880 15 6 0.000000408 -0.000000997 -0.000001736 16 6 0.000000542 -0.000000887 0.000000300 17 6 -0.000000429 0.000001996 0.000000798 18 6 0.000000029 -0.000000878 -0.000001699 19 6 -0.000000093 -0.000000574 0.000000030 20 6 -0.000000474 0.000002249 0.000000752 21 6 0.000000871 -0.000001882 0.000004233 22 6 0.000000908 -0.000002861 -0.000001723 23 6 -0.000000061 0.000000966 0.000000754 24 6 0.000000285 -0.000000362 -0.000001645 25 6 -0.000000498 0.000000220 0.000005897 26 6 0.000000442 -0.000001164 -0.000002044 27 6 -0.000000310 0.000001387 -0.000001085 28 6 0.000000112 -0.000000335 -0.000001841 29 6 -0.000000325 0.000002068 -0.000000925 30 6 -0.000000150 0.000001285 -0.000001321 31 6 -0.000000219 0.000002124 -0.000001416 32 1 0.000000517 -0.000001513 -0.000001973 33 1 0.000000172 -0.000001351 0.000001750 34 1 0.000000331 -0.000002672 0.000000939 35 1 -0.000000287 0.000002014 -0.000002328 36 1 -0.000000145 0.000001466 -0.000002697 37 1 0.000000121 0.000000672 -0.000004028 38 1 -0.000000289 0.000001647 0.000001899 39 1 -0.000000605 0.000002875 0.000000882 40 1 0.000000389 -0.000001596 0.000000140 41 1 -0.000000814 0.000003485 0.000001018 42 1 0.000000319 -0.000003113 0.000003386 43 1 0.000000976 -0.000003663 -0.000002140 44 1 -0.000000568 0.000000973 0.000006213 45 1 0.000000589 -0.000002404 -0.000002424 46 1 -0.000000358 0.000001942 -0.000000769 47 1 0.000000348 -0.000000950 -0.000002249 48 1 -0.000000661 0.000003384 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000642 RMS 0.000000107 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 55 DE= 3.27D-11 DEPred=-4.57D-11 R=-7.17D-01 Trust test=-7.17D-01 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00108 0.00238 0.00332 0.00466 0.00565 Eigenvalues --- 0.00794 0.00936 0.01311 0.01467 0.01487 Eigenvalues --- 0.01561 0.01829 0.01936 0.02090 0.02104 Eigenvalues --- 0.02148 0.02154 0.02187 0.02191 0.02193 Eigenvalues --- 0.02199 0.02207 0.02214 0.02228 0.02238 Eigenvalues --- 0.02270 0.02273 0.02282 0.02305 0.02362 Eigenvalues --- 0.02478 0.02505 0.02667 0.02801 0.04045 Eigenvalues --- 0.04879 0.05126 0.05272 0.05636 0.05675 Eigenvalues --- 0.05714 0.05826 0.06726 0.06989 0.07189 Eigenvalues --- 0.07735 0.08462 0.08690 0.09230 0.12292 Eigenvalues --- 0.13993 0.14847 0.15230 0.15950 0.15976 Eigenvalues --- 0.15993 0.16000 0.16004 0.16007 0.16011 Eigenvalues --- 0.16025 0.16036 0.16093 0.16288 0.17276 Eigenvalues --- 0.17487 0.19431 0.20351 0.20631 0.22041 Eigenvalues --- 0.22450 0.22766 0.23057 0.23692 0.24072 Eigenvalues --- 0.24252 0.24414 0.24889 0.24918 0.25033 Eigenvalues --- 0.25319 0.25961 0.26001 0.26914 0.27869 Eigenvalues --- 0.28074 0.28742 0.29601 0.30861 0.31557 Eigenvalues --- 0.32514 0.33637 0.34066 0.34140 0.34551 Eigenvalues --- 0.34570 0.34636 0.34849 0.34963 0.35153 Eigenvalues --- 0.35462 0.35489 0.35525 0.35610 0.35658 Eigenvalues --- 0.35688 0.35722 0.35925 0.36161 0.36446 Eigenvalues --- 0.37094 0.40022 0.40709 0.41985 0.42453 Eigenvalues --- 0.42815 0.43360 0.44195 0.45986 0.46134 Eigenvalues --- 0.46476 0.46798 0.47329 0.47499 0.47705 Eigenvalues --- 0.48149 0.49194 0.49611 0.50299 0.52349 Eigenvalues --- 0.52909 0.53326 0.55121 0.56524 0.60375 Eigenvalues --- 0.63575 0.65816 1.30027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.97822376D-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: 0.46006 0.53994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56160 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 -0.00000 0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91336 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 -0.00000 0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 0.00000 1.92106 A19 1.91095 -0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 -0.00000 0.00000 1.89917 A23 1.87772 -0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 -0.00000 0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 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0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 -0.00000 0.00000 2.10043 A75 2.08681 0.00000 -0.00000 0.00000 0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 -0.00000 -0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 -0.00000 -0.00000 0.00000 -0.00000 2.09166 A84 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 0.00000 -0.00000 0.00000 0.00000 0.00622 D2 -3.13847 0.00000 0.00000 0.00000 0.00001 -3.13846 D3 -0.00612 0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12664 -0.00000 -0.00000 0.00000 -0.00000 3.12663 D5 -2.90048 0.00000 -0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 0.00000 -0.00000 0.00000 0.00000 -0.82161 D7 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D80 -3.13698 0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 -0.00000 0.00000 -0.00000 0.00515 D86 -3.12667 0.00000 0.00000 -0.00000 0.00000 -3.12667 D87 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13891 D88 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95730 -0.00000 0.00003 -0.00002 0.00001 -2.95729 D90 0.18435 0.00000 0.00003 -0.00002 0.00002 0.18437 D91 0.19241 -0.00000 0.00003 -0.00002 0.00001 0.19243 D92 -2.94912 0.00000 0.00003 -0.00002 0.00002 -2.94910 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13350 0.00000 0.00000 -0.00000 0.00000 -3.13350 D102 0.02102 0.00000 0.00000 -0.00000 0.00000 0.02102 D103 0.00803 0.00000 0.00000 -0.00000 0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 -0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13521 D106 -0.00349 -0.00000 -0.00000 0.00000 -0.00000 -0.00349 D107 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D109 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 0.00000 -0.00000 0.00000 -0.00000 3.12441 D112 -0.01065 0.00000 -0.00000 0.00000 -0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 -0.00000 0.00000 0.00000 -0.00220 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 0.000028 0.000004 NO Predicted change in Energy=-6.538024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758166 -1.550199 2.613115 2 9 0 -3.555647 -0.925066 1.740154 3 9 0 -6.938555 -0.986911 -1.491898 4 8 0 -0.783421 0.307296 -1.221385 5 7 0 -2.204373 2.004702 0.784794 6 7 0 1.569347 -1.036713 0.238611 7 7 0 -1.995111 2.742749 -0.324922 8 7 0 -3.830456 3.466161 0.764842 9 7 0 8.697234 0.779526 -1.731529 10 6 0 -1.506737 -0.179282 -0.116392 11 6 0 -0.867489 -1.537570 0.291270 12 6 0 -1.388234 0.834177 1.047360 13 6 0 -2.976242 -0.397448 -0.489806 14 6 0 -0.783591 -2.491023 -0.903347 15 6 0 0.498886 -1.349159 0.899724 16 6 0 -3.934664 -0.764750 0.452941 17 6 0 -3.420143 -0.237127 -1.803064 18 6 0 2.669329 -0.932454 1.066503 19 6 0 -5.270031 -0.968952 0.152475 20 6 0 -4.751843 -0.432986 -2.158340 21 6 0 -3.307334 2.438457 1.413062 22 6 0 2.416526 -1.173426 2.389563 23 6 0 -5.651654 -0.795635 -1.169341 24 6 0 3.974138 -0.574148 0.479258 25 6 0 -2.994037 3.608054 -0.292396 26 6 0 5.158284 -0.666249 1.223024 27 6 0 4.034633 -0.132317 -0.848734 28 6 0 6.375593 -0.316945 0.660454 29 6 0 5.247482 0.217997 -1.422708 30 6 0 6.421314 0.127342 -0.666642 31 6 0 7.682005 0.488584 -1.256395 32 1 0 -1.519266 -1.969124 1.058054 33 1 0 -0.343987 1.144554 1.132566 34 1 0 -1.719512 0.407366 1.993887 35 1 0 -0.125532 -2.073260 -1.665975 36 1 0 -1.773742 -2.651103 -1.336004 37 1 0 -0.383465 -3.455164 -0.582676 38 1 0 -1.026870 1.242037 -1.341387 39 1 0 -2.694935 0.040117 -2.559026 40 1 0 -5.980309 -1.249812 0.919823 41 1 0 -5.093296 -0.309548 -3.178881 42 1 0 -3.675472 1.985347 2.323078 43 1 0 3.095865 -1.143124 3.228504 44 1 0 -3.115524 4.364844 -1.053979 45 1 0 5.135497 -1.024484 2.246393 46 1 0 3.117845 -0.065181 -1.422359 47 1 0 7.289734 -0.391422 1.238438 48 1 0 5.291190 0.562090 -2.449930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445429 0.000000 3 F 8.741163 4.679107 0.000000 4 O 4.531023 4.239654 6.295540 0.000000 5 N 4.975613 3.364847 6.045292 2.987481 0.000000 6 N 2.561240 5.341598 8.682254 3.077900 4.877447 7 N 5.885746 4.489174 6.301574 2.864135 1.349064 8 N 7.045242 4.506621 5.880732 4.817463 2.186414 9 N 9.345177 12.848787 15.737077 9.506107 11.255131 10 C 3.802553 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351437 2.387200 3.818182 12 C 3.569857 2.876209 6.369478 2.406368 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826785 14 C 3.953185 4.138190 6.363358 2.816335 5.007993 15 C 1.744521 4.162382 7.820908 2.981151 4.309200 16 C 5.225509 1.351396 3.585403 3.725988 3.282361 17 C 6.219732 3.611927 3.610847 2.754460 3.633305 18 C 2.534987 6.261325 9.942827 4.323528 5.697299 19 C 6.536954 2.337041 2.342702 4.862712 4.317489 20 C 7.373950 4.107466 2.352166 4.144185 4.592816 21 C 5.820463 3.388500 5.775613 4.225197 1.341412 22 C 1.715252 6.012510 10.130058 5.046895 5.833395 23 C 7.480784 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642688 11.096968 5.128694 6.702076 25 C 7.009179 4.999584 6.173470 4.079809 2.086778 26 C 4.698378 8.733098 12.401900 6.498214 7.844408 27 C 4.972929 8.058731 11.025191 4.852399 6.794149 28 C 6.073655 10.008252 13.503629 7.428491 8.889394 29 C 6.290337 9.423660 12.245655 6.034923 7.974680 30 C 6.755901 10.316976 13.431631 7.228301 8.946152 31 C 8.189584 11.715910 14.696711 8.467439 10.208111 32 H 2.789339 2.387921 6.069241 3.304451 4.041700 33 H 3.266261 3.868753 7.410754 2.536768 2.078902 34 H 3.217825 2.282794 6.429083 3.350262 2.061184 35 H 4.400582 4.968477 6.901285 2.509487 5.192073 36 H 4.818516 3.951853 5.428547 3.121858 5.134175 37 H 3.891695 4.675433 7.063155 3.837190 5.915727 38 H 5.159557 4.537284 6.319721 0.973349 2.547315 39 H 6.419038 4.489471 4.494647 2.348309 3.909140 40 H 6.954460 2.580191 2.608400 5.832409 4.986761 41 H 8.326226 5.190388 2.590311 4.773605 5.423315 42 H 5.678147 2.970633 5.834044 4.872682 2.128573 43 H 2.451377 6.819484 11.090364 6.078988 6.631218 44 H 7.964973 5.998669 6.591556 4.682993 3.127547 45 H 4.424013 8.706444 12.639579 6.988041 8.073781 46 H 4.904937 7.434809 10.098792 3.924157 6.122250 47 H 6.774502 10.870088 14.500122 8.468458 9.802310 48 H 7.116494 9.901261 12.364622 6.202833 8.290237 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050579 2.253753 0.000000 9 N 7.614916 10.961707 13.053462 0.000000 10 C 3.213022 2.969892 4.411972 10.375404 0.000000 11 C 2.488334 4.469044 5.834447 10.047118 1.555562 12 C 3.591879 2.427778 3.601611 10.461447 1.547728 13 C 4.647756 3.294032 4.151060 11.798186 1.531822 14 C 2.992558 5.403215 6.895962 10.063221 2.546839 15 C 1.296372 4.946059 6.476782 8.869481 2.534488 16 C 5.514893 4.082829 4.243672 12.912070 2.561590 17 C 5.450027 3.618741 4.525135 12.160162 2.551339 18 C 1.380664 6.099195 7.854045 6.862616 4.405228 19 C 6.840256 4.972901 4.702936 14.201800 3.854640 20 C 6.787290 4.587623 4.959566 13.510367 3.842477 21 C 6.102307 2.198889 1.322884 12.519990 3.526178 22 C 2.315814 6.493643 7.949231 7.761747 4.760265 23 C 7.360931 5.157860 5.022025 14.446030 4.320756 24 C 2.460670 6.876078 8.793028 5.387731 5.527270 25 C 6.533016 1.321992 1.355538 12.114350 4.072708 26 C 3.739890 8.073937 9.903746 4.831544 6.815693 27 C 2.842162 6.700612 8.798426 4.832249 5.589751 28 C 4.878116 8.966681 10.885138 3.509109 7.921715 29 C 4.226458 7.748203 9.886602 3.508771 6.890846 30 C 5.071104 8.820053 10.876380 2.595985 7.953037 31 C 6.475041 9.979753 12.061845 1.158054 9.283244 32 H 3.328725 4.933640 5.913535 10.941377 2.140798 33 H 3.036105 2.721160 4.204824 9.491047 2.159728 34 H 3.997869 3.302552 3.914443 11.069138 2.200615 35 H 2.752180 5.337386 7.093696 9.272749 2.809998 36 H 4.032607 5.492261 6.787087 11.025742 2.769232 37 H 3.215104 6.409210 7.848713 10.085215 3.494362 38 H 3.798611 2.054952 4.152472 9.742912 1.936758 39 H 5.212527 3.575639 4.906658 11.446091 2.725144 40 H 7.583322 5.776828 5.185200 15.052512 4.715148 41 H 7.523219 5.201956 5.603900 13.908976 4.717967 42 H 6.402029 3.226326 2.155210 13.075844 3.916637 43 H 3.358726 7.324267 8.676927 7.724884 5.770725 44 H 7.266060 2.101914 2.151016 12.363447 4.910840 45 H 4.092525 8.464590 10.136528 5.635981 7.100450 46 H 2.469928 5.935584 8.095252 5.651433 4.806800 47 H 5.842849 9.923481 11.779808 3.488965 8.902723 48 H 4.861742 7.896905 10.098158 3.487766 7.225430 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059705 0.000000 15 C 1.507547 2.889633 3.861744 2.489913 0.000000 16 C 3.167168 3.064997 1.393648 3.840417 4.494165 17 C 3.548722 3.660774 1.395492 3.583427 4.888811 18 C 3.670999 4.425514 5.880544 4.269907 2.216367 19 C 4.441280 4.372693 2.449614 4.853824 5.829524 20 C 4.723229 4.816230 2.436807 4.643011 6.145021 21 C 4.797921 2.527923 3.431164 6.002900 5.394151 22 C 3.914102 4.506460 6.162374 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161699 6.512800 24 C 4.940129 5.573254 7.019836 5.312437 3.585360 25 C 5.598242 3.473894 4.010403 6.515986 6.180261 26 C 6.159327 6.718559 8.317244 6.569408 4.720262 27 C 5.225433 5.825528 7.025062 5.364863 4.127871 28 C 7.354486 7.858231 9.422654 7.643690 5.971465 29 C 6.588824 7.107295 8.299320 6.631920 5.513513 30 C 7.537651 8.026610 9.413859 7.669584 6.301485 31 C 8.921570 9.364612 10.722450 8.981593 7.721615 32 H 1.094993 2.806382 2.643637 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189942 2.642585 34 H 2.721695 1.089874 2.897555 4.203639 3.033787 35 H 2.160619 4.172505 3.509739 1.090490 2.738071 36 H 2.170086 4.239837 2.690914 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722372 38 H 3.227567 2.450111 2.685731 3.766537 3.750308 39 H 3.735350 3.917144 2.133605 3.577874 4.908516 40 H 5.159341 5.044445 3.426075 5.645390 6.479988 41 H 5.604233 5.735564 3.423560 5.339517 6.999164 42 H 4.942060 2.860787 3.752192 6.229822 5.529027 43 H 4.948849 5.364164 7.159074 5.825737 3.494276 44 H 6.457697 4.456990 4.797616 7.243171 7.037809 45 H 6.334162 6.888496 8.583721 6.863469 4.839121 46 H 4.581195 5.216618 6.173974 4.623342 3.728219 47 H 8.291627 8.766170 10.410434 8.612442 6.866412 48 H 7.060600 7.544519 8.550627 6.972544 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634554 6.767538 0.000000 19 C 1.383902 2.789585 7.991885 0.000000 20 C 2.756200 1.392122 8.106964 2.428094 0.000000 21 C 3.402338 4.185086 6.870490 4.129370 4.804862 22 C 6.652454 7.247171 1.368380 8.008092 8.521572 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911143 7.745836 1.475048 9.258365 9.116995 25 C 4.534503 4.153204 7.384885 5.130989 4.785565 26 C 9.126031 9.106633 2.508039 10.487490 10.473712 27 C 8.099632 7.516344 2.484433 9.395699 8.888624 28 C 10.322064 10.101076 3.778905 11.674918 11.479499 29 C 9.423145 8.687896 3.763852 10.700847 10.047459 30 C 10.454453 9.913556 4.266656 11.771167 11.286212 31 C 11.808458 11.139264 5.704570 13.109712 12.500534 32 H 2.766013 3.846966 4.314984 3.986058 4.811908 33 H 4.123141 4.470985 3.660383 5.449165 5.722577 34 H 2.941984 4.210031 4.681569 4.229804 5.209819 35 H 4.550989 3.774207 4.071747 5.567057 4.933120 36 H 3.380568 2.959064 5.335417 4.155627 3.803335 37 H 4.574041 4.589828 4.289920 5.531747 5.540668 38 H 3.962584 2.851110 4.918154 5.012436 4.165157 39 H 3.355098 1.083637 6.547189 3.873186 2.148312 40 H 2.153584 3.872220 8.656700 1.082682 3.413417 41 H 3.839240 2.167384 8.869590 3.400585 1.083204 42 H 3.335809 4.693573 7.095706 3.997752 5.204806 43 H 7.568042 8.282263 2.213722 8.915185 9.545098 44 H 5.408746 4.672479 8.125413 5.877654 5.188094 45 H 9.249420 9.498264 2.735433 10.614264 10.840251 46 H 7.331032 6.551320 2.673530 8.582154 7.912581 47 H 11.258042 11.134452 4.655150 12.619848 12.511571 48 H 9.762354 8.771802 4.633909 10.984352 10.096420 21 22 23 24 25 21 C 0.000000 22 C 6.838262 0.000000 23 C 4.756468 8.826327 0.000000 24 C 7.935213 2.536642 9.768460 0.000000 25 C 2.091578 7.702574 5.217704 8.163438 0.000000 26 C 9.018979 3.022462 11.072258 1.401382 9.328799 27 C 8.101178 3.766795 9.714265 1.400870 7.981359 28 C 10.095431 4.404269 12.175055 2.421977 10.203112 29 C 9.282074 4.948108 10.949101 2.422059 8.982912 30 C 10.213374 5.202952 12.118629 2.791746 10.045111 31 C 11.475782 6.616687 13.395643 4.229677 11.164150 32 H 4.769694 4.230427 4.838904 5.697232 5.924827 33 H 3.245656 3.817526 6.102002 4.693289 3.888716 34 H 2.642700 4.445478 5.187963 5.972866 4.134719 35 H 6.321386 4.870231 5.693593 4.863810 6.510942 36 H 5.984387 5.798425 4.302178 6.375504 6.461833 37 H 6.875082 4.677658 5.930522 5.330728 7.535808 38 H 3.770799 5.622404 5.056712 5.623465 3.250871 39 H 4.680230 7.217220 3.372224 7.354252 4.237599 40 H 4.581638 8.524835 2.163075 9.987073 5.829765 41 H 5.641554 9.388891 2.141564 9.781122 5.299650 42 H 1.081186 6.862559 4.882227 8.274492 3.152496 43 H 7.558075 1.079927 9.796983 2.941675 8.488659 44 H 3.135929 8.551842 5.751157 8.775407 1.080509 45 H 9.163394 2.726809 11.317342 2.162018 9.695111 46 H 7.455919 4.031229 8.803505 2.146726 7.219734 47 H 10.969802 5.068015 13.169674 3.406306 11.139803 48 H 9.611351 5.890365 11.100863 3.406729 9.087234 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805466 6.152682 8.075678 7.531703 8.391815 33 H 5.793287 4.972753 6.892868 6.217110 7.073979 34 H 7.003639 6.440648 8.236103 7.761957 8.569124 35 H 6.184230 4.662844 7.124713 5.846222 6.978718 36 H 7.651226 6.349720 8.708950 7.585304 8.679099 37 H 6.461391 5.534591 7.555042 6.775347 7.690671 38 H 6.962319 5.267863 7.825232 6.357890 7.561302 39 H 8.745050 6.945641 9.631564 8.025263 9.311001 40 H 11.157989 10.231112 12.393781 11.563096 12.578302 41 H 11.162387 9.422318 12.094459 10.502101 11.793577 42 H 9.288505 8.601780 10.444557 9.837354 10.692787 43 H 2.915978 4.304287 4.246654 5.302440 5.276823 44 H 9.947489 8.449339 10.720995 9.341958 10.443072 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399642 3.328937 0.000000 34 H 9.947836 2.561950 1.782522 0.000000 35 H 8.227297 3.061646 4.270115 4.699880 0.000000 36 H 9.963690 2.502273 4.748163 4.521654 1.777465 37 H 9.003269 2.488043 4.909279 4.831443 1.774747 38 H 8.741820 4.038728 2.568322 3.507204 3.450936 39 H 10.467992 4.301455 4.513822 4.670689 3.444668 40 H 13.943341 4.520776 6.127509 4.696195 6.453126 41 H 12.943773 5.786147 6.577151 6.217227 5.484363 42 H 12.001883 4.678392 3.636350 2.534595 6.707228 43 H 6.618872 5.166485 4.632387 5.207318 5.932830 44 H 11.474014 6.864974 4.778354 5.186518 7.124870 45 H 4.587330 6.825714 5.997507 7.007504 6.639652 46 H 4.600625 5.592875 4.469383 5.940880 3.822463 47 H 2.674412 8.950987 7.787435 9.076083 8.139433 48 H 2.673186 8.068166 6.702892 8.301890 6.074580 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964138 4.801387 0.000000 39 H 3.096295 4.633125 2.389497 0.000000 40 H 4.974693 6.200463 5.988233 4.955803 0.000000 41 H 4.460774 6.230384 4.724364 2.501723 4.297704 42 H 6.205008 6.991415 4.582129 5.346055 4.212796 43 H 6.842647 5.654765 6.600746 8.272178 9.365806 44 H 7.148666 8.296915 3.767891 4.598405 6.605093 45 H 7.950915 6.661140 7.482249 9.248843 11.196950 46 H 5.533722 4.945324 4.346728 5.923809 9.469190 47 H 9.689196 8.460554 8.859436 10.691145 13.301594 48 H 7.840836 7.199075 6.450510 8.003908 11.903146 41 42 43 44 45 41 H 0.000000 42 H 6.127668 0.000000 43 H 10.431289 7.513863 0.000000 44 H 5.502429 4.168940 9.341238 0.000000 45 H 11.600557 9.311184 2.266874 10.393107 0.000000 46 H 8.400471 8.023847 4.774198 7.656090 4.295454 47 H 13.147579 11.272144 4.702548 11.668190 2.461195 48 H 10.446466 10.257109 6.322326 9.331798 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301068813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1537 403. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000843 -0.000003044 -0.000001980 2 9 0.000000468 -0.000002405 -0.000000210 3 9 -0.000000416 0.000001268 0.000000629 4 8 -0.000000337 0.000001394 0.000000691 5 7 -0.000000137 -0.000001245 0.000003253 6 7 0.000000065 -0.000000201 -0.000001680 7 7 -0.000000046 0.000000169 0.000004001 8 7 -0.000000088 -0.000001460 0.000005170 9 7 -0.000000490 0.000002740 -0.000001168 10 6 -0.000000134 -0.000000052 0.000000324 11 6 0.000000148 -0.000000460 -0.000001574 12 6 0.000000193 -0.000001339 0.000001436 13 6 -0.000000308 0.000000326 0.000000368 14 6 -0.000000071 0.000001050 -0.000002770 15 6 0.000000356 -0.000001102 -0.000001643 16 6 0.000000343 -0.000000814 0.000000068 17 6 -0.000000266 0.000001930 0.000000933 18 6 0.000000152 -0.000001132 -0.000001618 19 6 0.000000210 -0.000000609 0.000000347 20 6 -0.000000491 0.000002283 0.000000696 21 6 0.000000351 -0.000001943 0.000003890 22 6 0.000000689 -0.000002861 -0.000001796 23 6 -0.000000242 0.000000957 0.000000651 24 6 0.000000167 -0.000000297 -0.000001645 25 6 -0.000000585 0.000000334 0.000005414 26 6 0.000000628 -0.000001123 -0.000001919 27 6 -0.000000177 0.000001391 -0.000001285 28 6 0.000000235 -0.000000237 -0.000002194 29 6 -0.000000103 0.000002094 -0.000000831 30 6 -0.000000134 0.000001275 -0.000001352 31 6 -0.000000654 0.000002024 -0.000001114 32 1 0.000000446 -0.000001455 -0.000001947 33 1 0.000000221 -0.000001401 0.000001612 34 1 0.000000482 -0.000002578 0.000000990 35 1 -0.000000272 0.000001996 -0.000002395 36 1 -0.000000112 0.000001477 -0.000002674 37 1 0.000000122 0.000000666 -0.000004024 38 1 -0.000000383 0.000001572 0.000001878 39 1 -0.000000688 0.000002895 0.000000825 40 1 0.000000310 -0.000001606 0.000000092 41 1 -0.000000818 0.000003488 0.000000987 42 1 0.000000427 -0.000003139 0.000003393 43 1 0.000000912 -0.000003737 -0.000002111 44 1 -0.000000573 0.000001009 0.000006217 45 1 0.000000599 -0.000002390 -0.000002426 46 1 -0.000000410 0.000001932 -0.000000761 47 1 0.000000271 -0.000000977 -0.000002233 48 1 -0.000000701 0.000003338 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000068 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 56 DE= -4.73D-11 DEPred=-6.54D-11 R= 7.23D-01 Trust test= 7.23D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00082 0.00225 0.00267 0.00449 0.00597 Eigenvalues --- 0.00813 0.00939 0.01329 0.01468 0.01496 Eigenvalues --- 0.01568 0.01830 0.01948 0.02089 0.02104 Eigenvalues --- 0.02148 0.02154 0.02187 0.02192 0.02196 Eigenvalues --- 0.02199 0.02208 0.02214 0.02232 0.02240 Eigenvalues --- 0.02269 0.02273 0.02283 0.02304 0.02361 Eigenvalues --- 0.02482 0.02504 0.02697 0.02810 0.04046 Eigenvalues --- 0.04890 0.05185 0.05289 0.05635 0.05695 Eigenvalues --- 0.05715 0.05835 0.06729 0.07067 0.07400 Eigenvalues --- 0.07786 0.08468 0.08793 0.09250 0.12405 Eigenvalues --- 0.14346 0.15064 0.15327 0.15950 0.15974 Eigenvalues --- 0.15994 0.16000 0.16004 0.16010 0.16013 Eigenvalues --- 0.16027 0.16045 0.16095 0.16286 0.17283 Eigenvalues --- 0.17503 0.19688 0.20381 0.21219 0.22043 Eigenvalues --- 0.22492 0.22766 0.23068 0.23678 0.24081 Eigenvalues --- 0.24245 0.24366 0.24911 0.24929 0.25029 Eigenvalues --- 0.25314 0.25967 0.26010 0.26878 0.27866 Eigenvalues --- 0.28326 0.28767 0.29625 0.30923 0.31673 Eigenvalues --- 0.32550 0.33715 0.34092 0.34122 0.34559 Eigenvalues --- 0.34571 0.34640 0.34872 0.34976 0.35227 Eigenvalues --- 0.35464 0.35492 0.35538 0.35611 0.35673 Eigenvalues --- 0.35695 0.35728 0.35923 0.36166 0.36452 Eigenvalues --- 0.37079 0.40011 0.40888 0.42093 0.42578 Eigenvalues --- 0.43012 0.43455 0.44243 0.46025 0.46229 Eigenvalues --- 0.46550 0.46928 0.47347 0.47504 0.47734 Eigenvalues --- 0.48180 0.49274 0.49625 0.50533 0.52425 Eigenvalues --- 0.52908 0.53523 0.55164 0.56555 0.60476 Eigenvalues --- 0.63720 0.65864 1.30042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.22745319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62460 0.37540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89272 0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04759 0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 -0.00000 0.00000 -0.00000 2.09782 A4 1.91337 0.00000 -0.00000 0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 0.00000 1.88191 A21 1.92743 -0.00000 -0.00000 0.00000 -0.00000 1.92743 A22 1.89917 0.00000 -0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 -0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 0.00000 2.11554 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 0.00000 0.00000 -0.00000 0.00000 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 -0.00000 0.00000 0.00000 1.89553 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.435522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758167 -1.550190 2.613116 2 9 0 -3.555650 -0.925074 1.740150 3 9 0 -6.938551 -0.986908 -1.491908 4 8 0 -0.783420 0.307306 -1.221377 5 7 0 -2.204380 2.004701 0.784805 6 7 0 1.569349 -1.036711 0.238611 7 7 0 -1.995114 2.742755 -0.324905 8 7 0 -3.830472 3.466149 0.764849 9 7 0 8.697238 0.779507 -1.731538 10 6 0 -1.506737 -0.179278 -0.116388 11 6 0 -0.867488 -1.537566 0.291270 12 6 0 -1.388239 0.834177 1.047368 13 6 0 -2.976241 -0.397445 -0.489806 14 6 0 -0.783587 -2.491016 -0.903351 15 6 0 0.498888 -1.349155 0.899724 16 6 0 -3.934664 -0.764752 0.452938 17 6 0 -3.420140 -0.237118 -1.803064 18 6 0 2.669331 -0.932451 1.066503 19 6 0 -5.270030 -0.968956 0.152467 20 6 0 -4.751838 -0.432977 -2.158343 21 6 0 -3.307348 2.438444 1.413067 22 6 0 2.416528 -1.173420 2.389563 23 6 0 -5.651651 -0.795632 -1.169348 24 6 0 3.974141 -0.574149 0.479256 25 6 0 -2.994046 3.608053 -0.292381 26 6 0 5.158283 -0.666224 1.223030 27 6 0 4.034640 -0.132348 -0.848746 28 6 0 6.375593 -0.316925 0.660458 29 6 0 5.247489 0.217961 -1.422721 30 6 0 6.421318 0.127332 -0.666648 31 6 0 7.682009 0.488568 -1.256403 32 1 0 -1.519264 -1.969124 1.058052 33 1 0 -0.343993 1.144556 1.132578 34 1 0 -1.719517 0.407361 1.993893 35 1 0 -0.125530 -2.073247 -1.665978 36 1 0 -1.773739 -2.651097 -1.336008 37 1 0 -0.383458 -3.455156 -0.582683 38 1 0 -1.026869 1.242047 -1.341376 39 1 0 -2.694931 0.040131 -2.559023 40 1 0 -5.980309 -1.249820 0.919813 41 1 0 -5.093290 -0.309534 -3.178884 42 1 0 -3.675491 1.985327 2.323077 43 1 0 3.095866 -1.143118 3.228504 44 1 0 -3.115533 4.364847 -1.053962 45 1 0 5.135494 -1.024434 2.246408 46 1 0 3.117854 -0.065230 -1.422377 47 1 0 7.289732 -0.391381 1.238449 48 1 0 5.291199 0.562031 -2.449951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445431 0.000000 3 F 8.741166 4.679107 0.000000 4 O 4.531017 4.239654 6.295540 0.000000 5 N 4.975606 3.364846 6.045289 2.987482 0.000000 6 N 2.561240 5.341601 8.682255 3.077900 4.877453 7 N 5.885737 4.489175 6.301575 2.864137 1.349064 8 N 7.045237 4.506615 5.880717 4.817460 2.186414 9 N 9.345178 12.848793 15.737076 9.506109 11.255148 10 C 3.802549 2.863737 5.661177 1.407464 2.463456 11 C 2.834410 3.114582 6.351438 2.387200 3.818182 12 C 3.569850 2.876209 6.369477 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826784 14 C 3.953188 4.138188 6.363357 2.816335 5.007992 15 C 1.744521 4.162384 7.820909 2.981149 4.309201 16 C 5.225510 1.351396 3.585403 3.725988 3.282360 17 C 6.219731 3.611926 3.610848 2.754460 3.633303 18 C 2.534987 6.261329 9.942828 4.323526 5.697304 19 C 6.536955 2.337041 2.342702 4.862712 4.317487 20 C 7.373950 4.107466 2.352166 4.144185 4.592814 21 C 5.820458 3.388494 5.775600 4.225194 1.341412 22 C 1.715252 6.012513 10.130059 5.046890 5.833394 23 C 7.480786 3.588196 1.340426 4.991879 4.852242 24 C 3.981017 7.642692 11.096968 5.128693 6.702085 25 C 7.009172 4.999582 6.173464 4.079808 2.086778 26 C 4.698378 8.733101 12.401900 6.498209 7.844405 27 C 4.972930 8.058740 11.025191 4.852406 6.794176 28 C 6.073655 10.008255 13.503629 7.428488 8.889395 29 C 6.290338 9.423669 12.245655 6.034930 7.974707 30 C 6.755901 10.316982 13.431630 7.228303 8.946167 31 C 8.189584 11.715916 14.696709 8.467441 10.208128 32 H 2.789340 2.387921 6.069244 3.304451 4.041699 33 H 3.266253 3.868753 7.410753 2.536767 2.078902 34 H 3.217820 2.282795 6.429084 3.350262 2.061184 35 H 4.400586 4.968474 6.901281 2.509487 5.192072 36 H 4.818518 3.951849 5.428546 3.121862 5.134175 37 H 3.891701 4.675433 7.063157 3.837189 5.915726 38 H 5.159549 4.537284 6.319722 0.973349 2.547316 39 H 6.419036 4.489471 4.494647 2.348309 3.909139 40 H 6.954463 2.580191 2.608400 5.832409 4.986760 41 H 8.326226 5.190388 2.590311 4.773605 5.423312 42 H 5.678145 2.970622 5.834026 4.872678 2.128573 43 H 2.451377 6.819488 11.090366 6.078983 6.631217 44 H 7.964965 5.998668 6.591551 4.682992 3.127547 45 H 4.424013 8.706444 12.639580 6.988033 8.073766 46 H 4.904939 7.434821 10.098792 3.924171 6.122290 47 H 6.774502 10.870089 14.500122 8.468452 9.802304 48 H 7.116495 9.901271 12.364621 6.202844 8.290275 6 7 8 9 10 6 N 0.000000 7 N 5.225641 0.000000 8 N 7.050585 2.253753 0.000000 9 N 7.614915 10.961722 13.053487 0.000000 10 C 3.213024 2.969894 4.411968 10.375408 0.000000 11 C 2.488333 4.469046 5.834443 10.047117 1.555562 12 C 3.591885 2.427778 3.601611 10.461460 1.547728 13 C 4.647757 3.294034 4.151052 11.798188 1.531822 14 C 2.992555 5.403217 6.895956 10.063213 2.546839 15 C 1.296372 4.946059 6.476782 8.869481 2.534488 16 C 5.514895 4.082830 4.243662 12.912073 2.561590 17 C 5.450026 3.618742 4.525123 12.160160 2.551339 18 C 1.380665 6.099197 7.854051 6.862616 4.405229 19 C 6.840258 4.972902 4.702924 14.201802 3.854640 20 C 6.787289 4.587625 4.959552 13.510364 3.842477 21 C 6.102314 2.198889 1.322884 12.520013 3.526174 22 C 2.315815 6.493639 7.949233 7.761748 4.760264 23 C 7.360932 5.157861 5.022011 14.446029 4.320756 24 C 2.460670 6.876084 8.793040 5.387731 5.527272 25 C 6.533021 1.321992 1.355538 12.114370 4.072706 26 C 3.739892 8.073930 9.903745 4.831544 6.815692 27 C 2.842160 6.700639 8.798457 4.832249 5.589759 28 C 4.878117 8.966678 10.885142 3.509109 7.921715 29 C 4.226457 7.748231 9.886636 3.508771 6.890854 30 C 5.071103 8.820066 10.876401 2.595985 7.953040 31 C 6.475040 9.979767 12.061868 1.158054 9.283248 32 H 3.328725 4.933641 5.913531 10.941375 2.140798 33 H 3.036113 2.721158 4.204825 9.491063 2.159728 34 H 3.997875 3.302551 3.914443 11.069152 2.200615 35 H 2.752178 5.337387 7.093690 9.272742 2.809997 36 H 4.032605 5.492265 6.787080 11.025736 2.769233 37 H 3.215098 6.409212 7.848708 10.085201 3.494362 38 H 3.798611 2.054954 4.152470 9.742917 1.936759 39 H 5.212526 3.575641 4.906647 11.446088 2.725144 40 H 7.583323 5.776830 5.185188 15.052515 4.715148 41 H 7.523218 5.201957 5.603885 13.908971 4.717967 42 H 6.402036 3.226326 2.155210 13.075868 3.916631 43 H 3.358726 7.324262 8.676930 7.724887 5.770724 44 H 7.266065 2.101914 2.151016 12.363467 4.910839 45 H 4.092529 8.464570 10.136514 5.635980 7.100446 46 H 2.469923 5.935627 8.095297 5.651433 4.806813 47 H 5.842851 9.923470 11.779804 3.488965 8.902721 48 H 4.861739 7.896945 10.098205 3.487766 7.225441 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059704 0.000000 15 C 1.507547 2.889634 3.861744 2.489913 0.000000 16 C 3.167168 3.064997 1.393648 3.840416 4.494166 17 C 3.548723 3.660773 1.395492 3.583427 4.888810 18 C 3.670999 4.425518 5.880545 4.269905 2.216367 19 C 4.441280 4.372693 2.449614 4.853822 5.829525 20 C 4.723230 4.816230 2.436807 4.643010 6.145021 21 C 4.797917 2.527922 3.431155 6.002894 5.394151 22 C 3.914102 4.506460 6.162374 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161698 6.512801 24 C 4.940129 5.573262 7.019837 5.312434 3.585361 25 C 5.598241 3.473893 4.010400 6.515984 6.180260 26 C 6.159329 6.718557 8.317243 6.569413 4.720264 27 C 5.225431 5.825550 7.025067 5.364849 4.127870 28 C 7.354487 7.858233 9.422653 7.643692 5.971467 29 C 6.588822 7.107316 8.299325 6.631906 5.513512 30 C 7.537651 8.026622 9.413861 7.669578 6.301485 31 C 8.921569 9.364625 10.722452 8.981586 7.721615 32 H 1.094993 2.806381 2.643638 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189944 2.642587 34 H 2.721695 1.089874 2.897556 4.203639 3.033789 35 H 2.160619 4.172505 3.509736 1.090490 2.738071 36 H 2.170086 4.239838 2.690914 1.092345 3.443599 37 H 2.162228 4.697343 4.010081 1.092016 2.722371 38 H 3.227567 2.450111 2.685732 3.766538 3.750306 39 H 3.735351 3.917144 2.133605 3.577874 4.908515 40 H 5.159342 5.044445 3.426075 5.645388 6.479989 41 H 5.604233 5.735563 3.423561 5.339517 6.999164 42 H 4.942055 2.860787 3.752181 6.229815 5.529028 43 H 4.948849 5.364163 7.159074 5.825737 3.494276 44 H 6.457696 4.456990 4.797614 7.243169 7.037808 45 H 6.334166 6.888485 8.583719 6.863481 4.839124 46 H 4.581190 5.216650 6.173981 4.623317 3.728216 47 H 8.291629 8.766167 10.410432 8.612447 6.866413 48 H 7.060597 7.544548 8.550634 6.972524 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634556 6.767537 0.000000 19 C 1.383901 2.789585 7.991886 0.000000 20 C 2.756200 1.392122 8.106964 2.428094 0.000000 21 C 3.402329 4.185076 6.870497 4.129359 4.804850 22 C 6.652456 7.247170 1.368381 8.008094 8.521571 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911145 7.745835 1.475048 9.258367 9.116994 25 C 4.534500 4.153199 7.384889 5.130985 4.785559 26 C 9.126031 9.106631 2.508039 10.487491 10.473710 27 C 8.099637 7.516345 2.484433 9.395702 8.888623 28 C 10.322065 10.101074 3.778905 11.674919 11.479496 29 C 9.423150 8.687896 3.763852 10.700850 10.047458 30 C 10.454456 9.913554 4.266656 11.771169 11.286210 31 C 11.808461 11.139262 5.704570 13.109714 12.500532 32 H 2.766014 3.846968 4.314984 3.986060 4.811911 33 H 4.123141 4.470984 3.660389 5.449164 5.722576 34 H 2.941985 4.210031 4.681574 4.229804 5.209819 35 H 4.550985 3.774204 4.071746 5.567053 4.933116 36 H 3.380565 2.959066 5.335416 4.155624 3.803337 37 H 4.574041 4.589830 4.289916 5.531747 5.540670 38 H 3.962585 2.851111 4.918151 5.012437 4.165158 39 H 3.355098 1.083637 6.547187 3.873186 2.148312 40 H 2.153584 3.872220 8.656703 1.082682 3.413417 41 H 3.839240 2.167384 8.869589 3.400585 1.083204 42 H 3.335795 4.693560 7.095715 3.997735 5.204791 43 H 7.568044 8.282261 2.213722 8.915187 9.545098 44 H 5.408744 4.672475 8.125415 5.877651 5.188089 45 H 9.249419 9.498261 2.735434 10.614264 10.840249 46 H 7.331040 6.551323 2.673530 8.582159 7.912581 47 H 11.258042 11.134449 4.655150 12.619848 12.511568 48 H 9.762360 8.771803 4.633909 10.984356 10.096419 21 22 23 24 25 21 C 0.000000 22 C 6.838265 0.000000 23 C 4.756456 8.826329 0.000000 24 C 7.935225 2.536643 9.768460 0.000000 25 C 2.091578 7.702572 5.217699 8.163447 0.000000 26 C 9.018980 3.022461 11.072258 1.401382 9.328794 27 C 8.101207 3.766798 9.714266 1.400870 7.981388 28 C 10.095436 4.404270 12.175054 2.421977 10.203112 29 C 9.282105 4.948110 10.949101 2.422059 8.982944 30 C 10.213394 5.202954 12.118628 2.791746 10.045127 31 C 11.475803 6.616688 13.395642 4.229677 11.164169 32 H 4.769690 4.230428 4.838907 5.697232 5.924825 33 H 3.245658 3.817525 6.102002 4.693299 3.888715 34 H 2.642700 4.445480 5.187964 5.972874 4.134719 35 H 6.321380 4.870233 5.693589 4.863808 6.510939 36 H 5.984380 5.798425 4.302178 6.375501 6.461832 37 H 6.875077 4.677658 5.930523 5.330721 7.535806 38 H 3.770797 5.622399 5.056713 5.623466 3.250870 39 H 4.680221 7.217217 3.372224 7.354250 4.237595 40 H 4.581628 8.524838 2.163075 9.987076 5.829761 41 H 5.641542 9.388890 2.141564 9.781120 5.299643 42 H 1.081186 6.862565 4.882210 8.274506 3.152496 43 H 7.558079 1.079927 9.796985 2.941676 8.488657 44 H 3.135929 8.551839 5.751153 8.775415 1.080509 45 H 9.163382 2.726806 11.317343 2.162019 9.695092 46 H 7.455961 4.031231 8.803507 2.146726 7.219780 47 H 10.969800 5.068014 13.169673 3.406306 11.139794 48 H 9.611392 5.890367 11.100864 3.406729 9.087279 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437930 32 H 6.805468 6.152680 8.075680 7.531701 8.391815 33 H 5.793285 4.972781 6.892870 6.217137 7.073994 34 H 7.003638 6.440668 8.236106 7.761977 8.569136 35 H 6.184236 4.662829 7.124716 5.846208 6.978713 36 H 7.651230 6.349707 8.708952 7.585292 8.679093 37 H 6.461396 5.534567 7.555043 6.775324 7.690660 38 H 6.962312 5.267876 7.825227 6.357903 7.561305 39 H 8.745047 6.945640 9.631560 8.025262 9.310998 40 H 11.157991 10.231116 12.393784 11.563100 12.578305 41 H 11.162384 9.422316 12.094456 10.502098 11.793573 42 H 9.288509 8.601809 10.444566 9.837386 10.692809 43 H 2.915976 4.304291 4.246654 5.302444 5.276825 44 H 9.947482 8.449369 10.720993 9.341990 10.443087 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150572 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801039 0.000000 33 H 8.399658 3.328936 0.000000 34 H 9.947849 2.561949 1.782523 0.000000 35 H 8.227291 3.061646 4.270117 4.699880 0.000000 36 H 9.963684 2.502273 4.748165 4.521653 1.777465 37 H 9.003256 2.488043 4.909280 4.831443 1.774747 38 H 8.741825 4.038728 2.568320 3.507204 3.450936 39 H 10.467989 4.301457 4.513821 4.670689 3.444665 40 H 13.943344 4.520778 6.127509 4.696195 6.453122 41 H 12.943769 5.786150 6.577150 6.217227 5.484359 42 H 12.001907 4.678385 3.636353 2.534595 6.707221 43 H 6.618874 5.166485 4.632385 5.207319 5.932832 44 H 11.474032 6.864974 4.778353 5.186518 7.124867 45 H 4.587330 6.825718 5.997492 7.007495 6.639665 46 H 4.600625 5.592870 4.469425 5.940909 3.822436 47 H 2.674411 8.950990 7.787430 9.076081 8.139440 48 H 2.673186 8.068162 6.702928 8.301916 6.074559 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964142 4.801387 0.000000 39 H 3.096299 4.633126 2.389498 0.000000 40 H 4.974690 6.200463 5.988234 4.955803 0.000000 41 H 4.460777 6.230386 4.724365 2.501723 4.297704 42 H 6.204997 6.991408 4.582126 5.346045 4.212780 43 H 6.842647 5.654765 6.600740 8.272175 9.365810 44 H 7.148667 8.296914 3.767891 4.598401 6.605090 45 H 7.950927 6.661156 7.482236 9.248839 11.196952 46 H 5.533701 4.945287 4.346753 5.923811 9.469196 47 H 9.689202 8.460560 8.859426 10.691141 13.301595 48 H 7.840817 7.199043 6.450531 8.003909 11.903151 41 42 43 44 45 41 H 0.000000 42 H 6.127652 0.000000 43 H 10.431288 7.513870 0.000000 44 H 5.502423 4.168940 9.341235 0.000000 45 H 11.600556 9.311176 2.266866 10.393086 0.000000 46 H 8.400469 8.023886 4.774203 7.656136 4.295454 47 H 13.147576 11.272146 4.702546 11.668178 2.461194 48 H 10.446463 10.257149 6.322331 9.331845 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301933204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000714 -0.000003243 -0.000002002 2 9 0.000000534 -0.000002423 -0.000000080 3 9 -0.000000258 0.000001288 0.000000692 4 8 -0.000000382 0.000001412 0.000000656 5 7 -0.000000055 -0.000001099 0.000002904 6 7 0.000000244 -0.000000272 -0.000001508 7 7 -0.000000289 0.000000224 0.000003828 8 7 0.000000002 -0.000001120 0.000005348 9 7 -0.000000473 0.000002773 -0.000001159 10 6 0.000000164 0.000000050 0.000000300 11 6 0.000000245 -0.000000495 -0.000001521 12 6 0.000000197 -0.000001404 0.000001437 13 6 0.000000013 0.000000393 0.000000361 14 6 -0.000000051 0.000001030 -0.000002766 15 6 0.000000274 -0.000000967 -0.000001604 16 6 0.000000074 -0.000000921 0.000000350 17 6 -0.000000564 0.000001946 0.000000504 18 6 0.000000365 -0.000001125 -0.000001841 19 6 -0.000000006 -0.000000592 0.000000153 20 6 -0.000000577 0.000002230 0.000000854 21 6 0.000000153 -0.000002023 0.000004092 22 6 0.000000729 -0.000002654 -0.000001980 23 6 -0.000000164 0.000001001 0.000000512 24 6 0.000000199 -0.000000327 -0.000001588 25 6 -0.000000306 -0.000000037 0.000005324 26 6 0.000000226 -0.000001153 -0.000002057 27 6 -0.000000263 0.000001286 -0.000000944 28 6 0.000000169 -0.000000403 -0.000001779 29 6 -0.000000479 0.000002143 -0.000001013 30 6 -0.000000156 0.000001289 -0.000001394 31 6 -0.000000299 0.000002107 -0.000001292 32 1 0.000000401 -0.000001477 -0.000001922 33 1 0.000000184 -0.000001416 0.000001603 34 1 0.000000447 -0.000002618 0.000001074 35 1 -0.000000270 0.000002006 -0.000002395 36 1 -0.000000162 0.000001481 -0.000002689 37 1 0.000000106 0.000000674 -0.000004020 38 1 -0.000000420 0.000001540 0.000001925 39 1 -0.000000634 0.000002891 0.000000852 40 1 0.000000348 -0.000001592 0.000000112 41 1 -0.000000761 0.000003474 0.000001062 42 1 0.000000416 -0.000003140 0.000003509 43 1 0.000000922 -0.000003724 -0.000002082 44 1 -0.000000596 0.000001020 0.000006237 45 1 0.000000652 -0.000002398 -0.000002492 46 1 -0.000000336 0.000001963 -0.000000768 47 1 0.000000379 -0.000000989 -0.000002225 48 1 -0.000000657 0.000003392 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000049 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 57 DE= -2.96D-11 DEPred=-1.44D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00111 0.00244 0.00331 0.00466 0.00571 Eigenvalues --- 0.00805 0.00927 0.01289 0.01460 0.01489 Eigenvalues --- 0.01566 0.01832 0.01939 0.02091 0.02104 Eigenvalues --- 0.02149 0.02154 0.02187 0.02191 0.02194 Eigenvalues --- 0.02199 0.02208 0.02213 0.02231 0.02239 Eigenvalues --- 0.02270 0.02273 0.02283 0.02303 0.02359 Eigenvalues --- 0.02471 0.02504 0.02666 0.02806 0.04047 Eigenvalues --- 0.04879 0.05142 0.05275 0.05636 0.05686 Eigenvalues --- 0.05717 0.05826 0.06717 0.06989 0.07118 Eigenvalues --- 0.07733 0.08456 0.08733 0.09233 0.12217 Eigenvalues --- 0.14025 0.14895 0.15275 0.15953 0.15976 Eigenvalues --- 0.15994 0.16000 0.16004 0.16010 0.16015 Eigenvalues --- 0.16028 0.16038 0.16095 0.16281 0.17263 Eigenvalues --- 0.17488 0.19414 0.20334 0.20841 0.22045 Eigenvalues --- 0.22456 0.22778 0.23039 0.23672 0.24055 Eigenvalues --- 0.24248 0.24383 0.24911 0.24936 0.25034 Eigenvalues --- 0.25337 0.25960 0.25998 0.26876 0.27881 Eigenvalues --- 0.28052 0.28790 0.29584 0.30972 0.31515 Eigenvalues --- 0.32515 0.33651 0.34080 0.34151 0.34556 Eigenvalues --- 0.34572 0.34642 0.34868 0.34991 0.35209 Eigenvalues --- 0.35454 0.35488 0.35522 0.35607 0.35669 Eigenvalues --- 0.35694 0.35720 0.35925 0.36162 0.36469 Eigenvalues --- 0.37056 0.40017 0.40902 0.42069 0.42452 Eigenvalues --- 0.42827 0.43359 0.44225 0.45940 0.46111 Eigenvalues --- 0.46493 0.46796 0.47304 0.47482 0.47696 Eigenvalues --- 0.48153 0.49137 0.49621 0.50340 0.52458 Eigenvalues --- 0.52906 0.53346 0.55141 0.56533 0.60351 Eigenvalues --- 0.63635 0.65883 1.30013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.38426228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42574 0.57426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.585544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758168 -1.550188 2.613117 2 9 0 -3.555649 -0.925072 1.740152 3 9 0 -6.938552 -0.986910 -1.491904 4 8 0 -0.783420 0.307304 -1.221379 5 7 0 -2.204380 2.004702 0.784800 6 7 0 1.569349 -1.036711 0.238612 7 7 0 -1.995114 2.742754 -0.324912 8 7 0 -3.830472 3.466150 0.764841 9 7 0 8.697238 0.779510 -1.731536 10 6 0 -1.506737 -0.179278 -0.116388 11 6 0 -0.867487 -1.537566 0.291272 12 6 0 -1.388239 0.834179 1.047366 13 6 0 -2.976241 -0.397446 -0.489805 14 6 0 -0.783587 -2.491017 -0.903348 15 6 0 0.498888 -1.349154 0.899725 16 6 0 -3.934664 -0.764752 0.452939 17 6 0 -3.420141 -0.237121 -1.803063 18 6 0 2.669331 -0.932451 1.066503 19 6 0 -5.270030 -0.968956 0.152470 20 6 0 -4.751839 -0.432981 -2.158341 21 6 0 -3.307348 2.438447 1.413062 22 6 0 2.416528 -1.173419 2.389564 23 6 0 -5.651652 -0.795634 -1.169345 24 6 0 3.974141 -0.574149 0.479257 25 6 0 -2.994046 3.608052 -0.292390 26 6 0 5.158286 -0.666242 1.223025 27 6 0 4.034637 -0.132330 -0.848739 28 6 0 6.375595 -0.316942 0.660453 29 6 0 5.247486 0.217981 -1.422714 30 6 0 6.421318 0.127333 -0.666646 31 6 0 7.682009 0.488571 -1.256401 32 1 0 -1.519263 -1.969123 1.058055 33 1 0 -0.343993 1.144558 1.132575 34 1 0 -1.719517 0.407365 1.993892 35 1 0 -0.125531 -2.073250 -1.665976 36 1 0 -1.773739 -2.651099 -1.336004 37 1 0 -0.383458 -3.455157 -0.582679 38 1 0 -1.026868 1.242045 -1.341378 39 1 0 -2.694932 0.040126 -2.559023 40 1 0 -5.980308 -1.249819 0.919817 41 1 0 -5.093291 -0.309540 -3.178882 42 1 0 -3.675491 1.985331 2.323072 43 1 0 3.095867 -1.143115 3.228505 44 1 0 -3.115533 4.364844 -1.053972 45 1 0 5.135498 -1.024468 2.246397 46 1 0 3.117850 -0.065199 -1.422366 47 1 0 7.289736 -0.391412 1.238439 48 1 0 5.291195 0.562065 -2.449939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445430 0.000000 3 F 8.741165 4.679107 0.000000 4 O 4.531018 4.239654 6.295540 0.000000 5 N 4.975608 3.364847 6.045288 2.987481 0.000000 6 N 2.561240 5.341600 8.682255 3.077900 4.877453 7 N 5.885739 4.489176 6.301575 2.864136 1.349064 8 N 7.045239 4.506616 5.880715 4.817459 2.186414 9 N 9.345178 12.848792 15.737077 9.506109 11.255147 10 C 3.802550 2.863737 5.661177 1.407464 2.463456 11 C 2.834410 3.114581 6.351438 2.387200 3.818182 12 C 3.569852 2.876209 6.369477 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826783 14 C 3.953188 4.138188 6.363358 2.816335 5.007992 15 C 1.744521 4.162383 7.820909 2.981149 4.309201 16 C 5.225509 1.351396 3.585403 3.725988 3.282360 17 C 6.219731 3.611926 3.610847 2.754461 3.633302 18 C 2.534987 6.261328 9.942828 4.323527 5.697305 19 C 6.536955 2.337041 2.342702 4.862712 4.317486 20 C 7.373951 4.107466 2.352166 4.144186 4.592812 21 C 5.820461 3.388495 5.775598 4.225194 1.341412 22 C 1.715252 6.012513 10.130059 5.046891 5.833396 23 C 7.480786 3.588196 1.340426 4.991880 4.852241 24 C 3.981017 7.642692 11.096968 5.128694 6.702086 25 C 7.009174 4.999583 6.173463 4.079807 2.086778 26 C 4.698378 8.733102 12.401901 6.498212 7.844414 27 C 4.972929 8.058737 11.025192 4.852403 6.794167 28 C 6.073655 10.008256 13.503630 7.428490 8.889402 29 C 6.290337 9.423666 12.245655 6.034927 7.974698 30 C 6.755901 10.316981 13.431631 7.228303 8.946166 31 C 8.189584 11.715915 14.696710 8.467441 10.208126 32 H 2.789340 2.387920 6.069244 3.304451 4.041699 33 H 3.266255 3.868753 7.410753 2.536768 2.078902 34 H 3.217822 2.282794 6.429082 3.350262 2.061184 35 H 4.400586 4.968473 6.901282 2.509486 5.192072 36 H 4.818518 3.951848 5.428547 3.121861 5.134174 37 H 3.891700 4.675432 7.063157 3.837189 5.915726 38 H 5.159549 4.537285 6.319723 0.973349 2.547315 39 H 6.419037 4.489471 4.494647 2.348310 3.909137 40 H 6.954462 2.580191 2.608400 5.832409 4.986759 41 H 8.326226 5.190388 2.590311 4.773605 5.423311 42 H 5.678147 2.970624 5.834024 4.872678 2.128573 43 H 2.451377 6.819487 11.090366 6.078984 6.631219 44 H 7.964967 5.998670 6.591550 4.682991 3.127547 45 H 4.424013 8.706446 12.639580 6.988038 8.073782 46 H 4.904938 7.434815 10.098792 3.924163 6.122271 47 H 6.774502 10.870091 14.500123 8.468456 9.802316 48 H 7.116494 9.901267 12.364622 6.202839 8.290259 6 7 8 9 10 6 N 0.000000 7 N 5.225640 0.000000 8 N 7.050585 2.253753 0.000000 9 N 7.614916 10.961720 13.053485 0.000000 10 C 3.213024 2.969893 4.411968 10.375408 0.000000 11 C 2.488333 4.469045 5.834443 10.047117 1.555562 12 C 3.591885 2.427778 3.601611 10.461459 1.547728 13 C 4.647757 3.294033 4.151051 11.798188 1.531822 14 C 2.992556 5.403216 6.895955 10.063215 2.546839 15 C 1.296372 4.946059 6.476783 8.869481 2.534488 16 C 5.514894 4.082830 4.243663 12.912073 2.561590 17 C 5.450027 3.618741 4.525121 12.160161 2.551339 18 C 1.380665 6.099198 7.854052 6.862616 4.405229 19 C 6.840257 4.972902 4.702923 14.201802 3.854640 20 C 6.787290 4.587623 4.959550 13.510366 3.842477 21 C 6.102314 2.198889 1.322884 12.520010 3.526174 22 C 2.315815 6.493641 7.949235 7.761747 4.760265 23 C 7.360932 5.157860 5.022009 14.446030 4.320756 24 C 2.460670 6.876085 8.793041 5.387731 5.527272 25 C 6.533021 1.321992 1.355538 12.114368 4.072706 26 C 3.739890 8.073939 9.903755 4.831544 6.815694 27 C 2.842162 6.700627 8.798446 4.832249 5.589756 28 C 4.878116 8.966686 10.885151 3.509108 7.921717 29 C 4.226458 7.748220 9.886624 3.508771 6.890852 30 C 5.071104 8.820065 10.876399 2.595985 7.953040 31 C 6.475041 9.979765 12.061866 1.158054 9.283248 32 H 3.328725 4.933641 5.913531 10.941376 2.140798 33 H 3.036114 2.721158 4.204825 9.491062 2.159728 34 H 3.997875 3.302551 3.914443 11.069151 2.200615 35 H 2.752178 5.337386 7.093688 9.272744 2.809997 36 H 4.032605 5.492264 6.787079 11.025737 2.769233 37 H 3.215098 6.409211 7.848708 10.085204 3.494362 38 H 3.798611 2.054953 4.152469 9.742916 1.936759 39 H 5.212527 3.575639 4.906645 11.446090 2.725145 40 H 7.583323 5.776830 5.185188 15.052515 4.715148 41 H 7.523219 5.201956 5.603882 13.908973 4.717967 42 H 6.402037 3.226326 2.155210 13.075867 3.916631 43 H 3.358726 7.324264 8.676932 7.724885 5.770724 44 H 7.266064 2.101914 2.151016 12.363465 4.910838 45 H 4.092526 8.464587 10.136532 5.635981 7.100450 46 H 2.469926 5.935605 8.095275 5.651433 4.806807 47 H 5.842849 9.923483 11.779818 3.488965 8.902724 48 H 4.861741 7.896927 10.098185 3.487766 7.225437 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059704 0.000000 15 C 1.507547 2.889635 3.861744 2.489913 0.000000 16 C 3.167167 3.064997 1.393648 3.840415 4.494166 17 C 3.548723 3.660773 1.395492 3.583427 4.888811 18 C 3.670999 4.425519 5.880545 4.269905 2.216367 19 C 4.441280 4.372692 2.449614 4.853822 5.829524 20 C 4.723230 4.816229 2.436807 4.643010 6.145021 21 C 4.797918 2.527922 3.431155 6.002894 5.394152 22 C 3.914102 4.506462 6.162375 4.777036 2.434717 23 C 5.056885 5.074129 2.788933 5.161698 6.512801 24 C 4.940129 5.573262 7.019837 5.312434 3.585361 25 C 5.598241 3.473893 4.010399 6.515983 6.180260 26 C 6.159327 6.718564 8.317245 6.569408 4.720263 27 C 5.225432 5.825542 7.025065 5.364856 4.127871 28 C 7.354486 7.858238 9.422655 7.643689 5.971466 29 C 6.588824 7.107309 8.299323 6.631912 5.513513 30 C 7.537651 8.026621 9.413861 7.669579 6.301485 31 C 8.921570 9.364624 10.722452 8.981587 7.721615 32 H 1.094993 2.806382 2.643638 2.158864 2.117159 33 H 2.859306 1.092724 3.455232 4.189944 2.642588 34 H 2.721696 1.089874 2.897555 4.203639 3.033790 35 H 2.160619 4.172505 3.509736 1.090490 2.738071 36 H 2.170086 4.239838 2.690913 1.092345 3.443600 37 H 2.162228 4.697343 4.010080 1.092016 2.722371 38 H 3.227567 2.450110 2.685733 3.766538 3.750305 39 H 3.735351 3.917143 2.133605 3.577874 4.908516 40 H 5.159341 5.044444 3.426075 5.645388 6.479989 41 H 5.604234 5.735563 3.423561 5.339517 6.999165 42 H 4.942055 2.860787 3.752180 6.229815 5.529028 43 H 4.948850 5.364165 7.159075 5.825737 3.494277 44 H 6.457696 4.456990 4.797613 7.243168 7.037808 45 H 6.334163 6.888497 8.583722 6.863471 4.839122 46 H 4.581193 5.216636 6.173978 4.623331 3.728218 47 H 8.291628 8.766175 10.410435 8.612441 6.866412 48 H 7.060599 7.544536 8.550631 6.972535 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634556 6.767537 0.000000 19 C 1.383902 2.789585 7.991886 0.000000 20 C 2.756200 1.392122 8.106964 2.428094 0.000000 21 C 3.402329 4.185074 6.870499 4.129359 4.804849 22 C 6.652456 7.247171 1.368380 8.008094 8.521572 23 C 2.362373 2.386038 8.617221 1.386676 1.385386 24 C 7.911145 7.745836 1.475048 9.258367 9.116994 25 C 4.534500 4.153197 7.384890 5.130985 4.785557 26 C 9.126033 9.106632 2.508039 10.487492 10.473711 27 C 8.099635 7.516344 2.484433 9.395701 8.888623 28 C 10.322066 10.101076 3.778905 11.674920 11.479498 29 C 9.423148 8.687896 3.763852 10.700849 10.047458 30 C 10.454456 9.913555 4.266656 11.771169 11.286211 31 C 11.808461 11.139263 5.704570 13.109714 12.500533 32 H 2.766014 3.846968 4.314984 3.986059 4.811911 33 H 4.123141 4.470984 3.660390 5.449164 5.722576 34 H 2.941984 4.210030 4.681575 4.229803 5.209818 35 H 4.550985 3.774204 4.071746 5.567053 4.933117 36 H 3.380565 2.959066 5.335416 4.155624 3.803337 37 H 4.574040 4.589829 4.289915 5.531747 5.540669 38 H 3.962586 2.851112 4.918152 5.012437 4.165159 39 H 3.355098 1.083637 6.547188 3.873186 2.148312 40 H 2.153584 3.872220 8.656703 1.082682 3.413417 41 H 3.839240 2.167384 8.869590 3.400585 1.083204 42 H 3.335795 4.693559 7.095717 3.997734 5.204789 43 H 7.568044 8.282262 2.213722 8.915187 9.545099 44 H 5.408744 4.672473 8.125417 5.877651 5.188087 45 H 9.249421 9.498263 2.735434 10.614265 10.840250 46 H 7.331036 6.551321 2.673530 8.582157 7.912581 47 H 11.258044 11.134451 4.655150 12.619850 12.511570 48 H 9.762358 8.771803 4.633909 10.984354 10.096420 21 22 23 24 25 21 C 0.000000 22 C 6.838267 0.000000 23 C 4.756454 8.826329 0.000000 24 C 7.935226 2.536643 9.768461 0.000000 25 C 2.091578 7.702574 5.217698 8.163447 0.000000 26 C 9.018990 3.022462 11.072259 1.401382 9.328804 27 C 8.101197 3.766796 9.714266 1.400870 7.981376 28 C 10.095444 4.404270 12.175056 2.421977 10.203120 29 C 9.282096 4.948109 10.949101 2.422059 8.982932 30 C 10.213392 5.202953 12.118629 2.791746 10.045126 31 C 11.475801 6.616688 13.395643 4.229676 11.164167 32 H 4.769690 4.230428 4.838907 5.697232 5.924826 33 H 3.245658 3.817528 6.102001 4.693300 3.888715 34 H 2.642700 4.445482 5.187962 5.972875 4.134719 35 H 6.321380 4.870232 5.693589 4.863809 6.510938 36 H 5.984379 5.798425 4.302177 6.375501 6.461830 37 H 6.875077 4.677658 5.930523 5.330721 7.535805 38 H 3.770796 5.622399 5.056714 5.623465 3.250869 39 H 4.680219 7.217218 3.372224 7.354252 4.237592 40 H 4.581627 8.524838 2.163075 9.987076 5.829761 41 H 5.641540 9.388891 2.141564 9.781121 5.299641 42 H 1.081186 6.862567 4.882208 8.274507 3.152496 43 H 7.558082 1.079927 9.796985 2.941675 8.488659 44 H 3.135929 8.551841 5.751151 8.775415 1.080509 45 H 9.163399 2.726808 11.317343 2.162018 9.695111 46 H 7.455942 4.031230 8.803506 2.146726 7.219757 47 H 10.969813 5.068015 13.169675 3.406306 11.139808 48 H 9.611376 5.890365 11.100863 3.406729 9.087259 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437930 32 H 6.805467 6.152681 8.075679 7.531702 8.391815 33 H 5.793294 4.972772 6.892877 6.217129 7.073993 34 H 7.003645 6.440661 8.236111 7.761972 8.569135 35 H 6.184231 4.662837 7.124713 5.846215 6.978714 36 H 7.651225 6.349714 8.708948 7.585298 8.679095 37 H 6.461388 5.534577 7.555037 6.775333 7.690661 38 H 6.962317 5.267869 7.825231 6.357897 7.561304 39 H 8.745049 6.945640 9.631563 8.025263 9.311000 40 H 11.157991 10.231115 12.393784 11.563099 12.578304 41 H 11.162386 9.422317 12.094458 10.502099 11.793575 42 H 9.288518 8.601800 10.444573 9.837377 10.692808 43 H 2.915978 4.304288 4.246654 5.302442 5.276823 44 H 9.947493 8.449356 10.721002 9.341977 10.443086 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150572 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801039 0.000000 33 H 8.399657 3.328937 0.000000 34 H 9.947848 2.561950 1.782523 0.000000 35 H 8.227293 3.061646 4.270118 4.699880 0.000000 36 H 9.963685 2.502272 4.748165 4.521653 1.777465 37 H 9.003258 2.488043 4.909281 4.831444 1.774747 38 H 8.741824 4.038729 2.568320 3.507204 3.450935 39 H 10.467991 4.301457 4.513822 4.670689 3.444665 40 H 13.943343 4.520777 6.127508 4.696194 6.453122 41 H 12.943771 5.786150 6.577150 6.217226 5.484360 42 H 12.001905 4.678386 3.636353 2.534595 6.707221 43 H 6.618872 5.166486 4.632387 5.207321 5.932832 44 H 11.474030 6.864974 4.778353 5.186518 7.124866 45 H 4.587330 6.825715 5.997508 7.007506 6.639656 46 H 4.600625 5.592873 4.469406 5.940897 3.822451 47 H 2.674411 8.950988 7.787441 9.076089 8.139434 48 H 2.673186 8.068165 6.702914 8.301907 6.074570 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964141 4.801386 0.000000 39 H 3.096299 4.633126 2.389499 0.000000 40 H 4.974689 6.200462 5.988235 4.955803 0.000000 41 H 4.460777 6.230386 4.724366 2.501723 4.297704 42 H 6.204997 6.991408 4.582125 5.346043 4.212779 43 H 6.842647 5.654765 6.600740 8.272176 9.365810 44 H 7.148664 8.296913 3.767890 4.598398 6.605091 45 H 7.950917 6.661141 7.482244 9.248841 11.196953 46 H 5.533713 4.945306 4.346738 5.923810 9.469193 47 H 9.689196 8.460551 8.859433 10.691143 13.301596 48 H 7.840827 7.199058 6.450520 8.003909 11.903149 41 42 43 44 45 41 H 0.000000 42 H 6.127650 0.000000 43 H 10.431288 7.513873 0.000000 44 H 5.502421 4.168940 9.341237 0.000000 45 H 11.600557 9.311193 2.266872 10.393105 0.000000 46 H 8.400470 8.023869 4.774200 7.656112 4.295454 47 H 13.147578 11.272158 4.702547 11.668193 2.461194 48 H 10.446464 10.257134 6.322328 9.331823 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302371203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 128. 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 3.55D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000765 -0.000003190 -0.000002003 2 9 0.000000493 -0.000002409 -0.000000115 3 9 -0.000000297 0.000001283 0.000000674 4 8 -0.000000380 0.000001399 0.000000671 5 7 -0.000000027 -0.000001117 0.000003083 6 7 0.000000224 -0.000000255 -0.000001558 7 7 -0.000000257 0.000000130 0.000003887 8 7 0.000000021 -0.000001153 0.000005335 9 7 -0.000000522 0.000002754 -0.000001140 10 6 0.000000058 -0.000000010 0.000000296 11 6 0.000000170 -0.000000449 -0.000001552 12 6 0.000000189 -0.000001382 0.000001450 13 6 -0.000000105 0.000000363 0.000000325 14 6 -0.000000040 0.000001001 -0.000002779 15 6 0.000000296 -0.000001055 -0.000001608 16 6 0.000000152 -0.000000902 0.000000218 17 6 -0.000000446 0.000001945 0.000000689 18 6 0.000000284 -0.000001106 -0.000001778 19 6 0.000000116 -0.000000600 0.000000270 20 6 -0.000000537 0.000002252 0.000000803 21 6 0.000000198 -0.000002023 0.000003933 22 6 0.000000733 -0.000002720 -0.000001926 23 6 -0.000000235 0.000000985 0.000000527 24 6 0.000000193 -0.000000304 -0.000001602 25 6 -0.000000458 0.000000111 0.000005377 26 6 0.000000313 -0.000001115 -0.000002015 27 6 -0.000000260 0.000001275 -0.000001033 28 6 0.000000152 -0.000000375 -0.000001709 29 6 -0.000000501 0.000002088 -0.000001040 30 6 -0.000000251 0.000001265 -0.000001362 31 6 -0.000000123 0.000002152 -0.000001368 32 1 0.000000442 -0.000001444 -0.000001936 33 1 0.000000193 -0.000001429 0.000001602 34 1 0.000000469 -0.000002596 0.000001040 35 1 -0.000000270 0.000002006 -0.000002385 36 1 -0.000000138 0.000001479 -0.000002678 37 1 0.000000111 0.000000665 -0.000004019 38 1 -0.000000428 0.000001548 0.000001890 39 1 -0.000000639 0.000002900 0.000000845 40 1 0.000000324 -0.000001597 0.000000099 41 1 -0.000000786 0.000003477 0.000001029 42 1 0.000000439 -0.000003122 0.000003472 43 1 0.000000910 -0.000003725 -0.000002091 44 1 -0.000000578 0.000001023 0.000006231 45 1 0.000000642 -0.000002347 -0.000002471 46 1 -0.000000337 0.000001917 -0.000000770 47 1 0.000000374 -0.000000944 -0.000002223 48 1 -0.000000644 0.000003347 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000067 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 DE= 1.23D-11 DEPred=-6.59D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00062 0.00260 0.00370 0.00457 0.00566 Eigenvalues --- 0.00826 0.00935 0.01334 0.01480 0.01496 Eigenvalues --- 0.01563 0.01832 0.01927 0.02090 0.02104 Eigenvalues --- 0.02148 0.02154 0.02186 0.02191 0.02193 Eigenvalues --- 0.02199 0.02208 0.02213 0.02231 0.02238 Eigenvalues --- 0.02272 0.02273 0.02282 0.02306 0.02362 Eigenvalues --- 0.02495 0.02514 0.02635 0.02803 0.04049 Eigenvalues --- 0.04877 0.05129 0.05280 0.05637 0.05690 Eigenvalues --- 0.05717 0.05821 0.06744 0.07073 0.07163 Eigenvalues --- 0.07787 0.08478 0.08776 0.09244 0.12253 Eigenvalues --- 0.14291 0.15067 0.15255 0.15950 0.15976 Eigenvalues --- 0.15994 0.16000 0.16004 0.16010 0.16014 Eigenvalues --- 0.16028 0.16041 0.16092 0.16284 0.17261 Eigenvalues --- 0.17582 0.19829 0.20330 0.21193 0.22041 Eigenvalues --- 0.22491 0.22769 0.23006 0.23661 0.24115 Eigenvalues --- 0.24258 0.24476 0.24886 0.24936 0.25024 Eigenvalues --- 0.25357 0.25964 0.26048 0.26921 0.27900 Eigenvalues --- 0.28329 0.28818 0.29618 0.30905 0.31664 Eigenvalues --- 0.32537 0.33676 0.34109 0.34146 0.34563 Eigenvalues --- 0.34572 0.34645 0.34894 0.34992 0.35242 Eigenvalues --- 0.35461 0.35490 0.35540 0.35611 0.35678 Eigenvalues --- 0.35692 0.35724 0.35926 0.36162 0.36484 Eigenvalues --- 0.37127 0.40076 0.41098 0.42070 0.42598 Eigenvalues --- 0.42980 0.43465 0.44227 0.45990 0.46177 Eigenvalues --- 0.46504 0.46808 0.47329 0.47495 0.47701 Eigenvalues --- 0.48181 0.49308 0.49657 0.50550 0.52415 Eigenvalues --- 0.52908 0.53386 0.55162 0.56520 0.60393 Eigenvalues --- 0.63655 0.65931 1.29999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.02442803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57419 0.42581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 -0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 0.00000 2.64409 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0.00000 0.00000 0.00300 D80 -3.13698 0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13967 -0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00699 0.00000 0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 0.00000 -0.00000 0.00000 0.00000 0.00515 D86 -3.12667 0.00000 -0.00000 -0.00000 -0.00000 -3.12667 D87 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95730 -0.00000 -0.00001 -0.00002 -0.00002 -2.95732 D90 0.18436 -0.00000 -0.00001 -0.00001 -0.00002 0.18434 D91 0.19242 -0.00000 -0.00001 -0.00001 -0.00002 0.19240 D92 -2.94911 -0.00000 -0.00001 -0.00001 -0.00002 -2.94913 D93 3.14104 0.00000 -0.00000 0.00000 0.00000 3.14104 D94 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D96 3.13855 -0.00000 -0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 0.00000 -0.00000 0.00000 0.00000 -3.13350 D102 0.02102 -0.00000 -0.00000 -0.00000 -0.00000 0.02102 D103 0.00803 0.00000 -0.00000 0.00000 0.00000 0.00803 D104 -3.12063 -0.00000 -0.00000 -0.00000 -0.00000 -3.12064 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.020544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550204 2.613108 2 9 0 -3.555645 -0.925067 1.740152 3 9 0 -6.938560 -0.986901 -1.491891 4 8 0 -0.783424 0.307294 -1.221391 5 7 0 -2.204368 2.004697 0.784797 6 7 0 1.569347 -1.036721 0.238605 7 7 0 -1.995114 2.742743 -0.324922 8 7 0 -3.830440 3.466169 0.764866 9 7 0 8.697234 0.779535 -1.731519 10 6 0 -1.506737 -0.179286 -0.116397 11 6 0 -0.867490 -1.537576 0.291259 12 6 0 -1.388230 0.834171 1.047356 13 6 0 -2.976244 -0.397449 -0.489808 14 6 0 -0.783590 -2.491023 -0.903363 15 6 0 0.498884 -1.349167 0.899716 16 6 0 -3.934665 -0.764749 0.452941 17 6 0 -3.420148 -0.237126 -1.803065 18 6 0 2.669326 -0.932458 1.066500 19 6 0 -5.270033 -0.968948 0.152477 20 6 0 -4.751849 -0.432981 -2.158338 21 6 0 -3.307317 2.438460 1.413079 22 6 0 2.416520 -1.173427 2.389560 23 6 0 -5.651658 -0.795628 -1.169337 24 6 0 3.974136 -0.574150 0.479257 25 6 0 -2.994033 3.608055 -0.292382 26 6 0 5.158276 -0.666215 1.223037 27 6 0 4.034638 -0.132353 -0.848746 28 6 0 6.375586 -0.316909 0.660469 29 6 0 5.247487 0.217963 -1.422717 30 6 0 6.421314 0.127344 -0.666638 31 6 0 7.682004 0.488589 -1.256388 32 1 0 -1.519268 -1.969133 1.058040 33 1 0 -0.343983 1.144546 1.132560 34 1 0 -1.719505 0.407358 1.993884 35 1 0 -0.125529 -2.073256 -1.665987 36 1 0 -1.773740 -2.651100 -1.336023 37 1 0 -0.383466 -3.455166 -0.582695 38 1 0 -1.026873 1.242036 -1.341390 39 1 0 -2.694941 0.040117 -2.559028 40 1 0 -5.980309 -1.249807 0.919827 41 1 0 -5.093303 -0.309542 -3.178878 42 1 0 -3.675448 1.985353 2.323099 43 1 0 3.095857 -1.143123 3.228502 44 1 0 -3.115524 4.364846 -1.053964 45 1 0 5.135485 -1.024422 2.246415 46 1 0 3.117854 -0.065244 -1.422381 47 1 0 7.289723 -0.391356 1.238464 48 1 0 5.291200 0.562030 -2.449948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445421 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531022 4.239654 6.295539 0.000000 5 N 4.975602 3.364844 6.045290 2.987482 0.000000 6 N 2.561240 5.341596 8.682257 3.077904 4.877446 7 N 5.885740 4.489168 6.301565 2.864134 1.349064 8 N 7.045228 4.506623 5.880748 4.817470 2.186414 9 N 9.345178 12.848783 15.737083 9.506109 11.255123 10 C 3.802549 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351438 2.387200 3.818183 12 C 3.569847 2.876208 6.369477 2.406367 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826785 14 C 3.953189 4.138198 6.363365 2.816331 5.007993 15 C 1.744521 4.162380 7.820908 2.981153 4.309198 16 C 5.225502 1.351396 3.585403 3.725988 3.282359 17 C 6.219728 3.611927 3.610847 2.754460 3.633307 18 C 2.534987 6.261320 9.942827 4.323530 5.697292 19 C 6.536947 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144185 4.592817 21 C 5.820448 3.388504 5.775627 4.225203 1.341412 22 C 1.715252 6.012501 10.130053 5.046894 5.833382 23 C 7.480779 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642683 11.096970 5.128696 6.702069 25 C 7.009170 4.999581 6.173471 4.079813 2.086778 26 C 4.698377 8.733089 12.401900 6.498211 7.844384 27 C 4.972930 8.058733 11.025197 4.852409 6.794162 28 C 6.073655 10.008243 13.503630 7.428489 8.889372 29 C 6.290338 9.423662 12.245662 6.034932 7.974690 30 C 6.755901 10.316972 13.431635 7.228304 8.946145 31 C 8.189584 11.715906 14.696715 8.467442 10.208104 32 H 2.789340 2.387924 6.069239 3.304451 4.041702 33 H 3.266254 3.868752 7.410753 2.536767 2.078902 34 H 3.217811 2.282794 6.429084 3.350262 2.061184 35 H 4.400584 4.968483 6.901296 2.509485 5.192073 36 H 4.818519 3.951864 5.428556 3.121853 5.134176 37 H 3.891702 4.675440 7.063161 3.837187 5.915727 38 H 5.159554 4.537282 6.319720 0.973349 2.547316 39 H 6.419036 4.489471 4.494647 2.348309 3.909143 40 H 6.954453 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423316 42 H 5.678129 2.970644 5.834067 4.872689 2.128573 43 H 2.451377 6.819473 11.090358 6.078987 6.631204 44 H 7.964965 5.998665 6.591554 4.682996 3.127547 45 H 4.424012 8.706430 12.639577 6.988035 8.073744 46 H 4.904939 7.434817 10.098800 3.924175 6.122282 47 H 6.774502 10.870075 14.500122 8.468453 9.802278 48 H 7.116495 9.901266 12.364631 6.202846 8.290260 6 7 8 9 10 6 N 0.000000 7 N 5.225638 0.000000 8 N 7.050579 2.253753 0.000000 9 N 7.614916 10.961706 13.053450 0.000000 10 C 3.213023 2.969890 4.411979 10.375403 0.000000 11 C 2.488333 4.469043 5.834452 10.047118 1.555562 12 C 3.591876 2.427778 3.601611 10.461439 1.547727 13 C 4.647758 3.294027 4.151072 11.798187 1.531822 14 C 2.992557 5.403212 6.895971 10.063221 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534487 16 C 5.514894 4.082821 4.243680 12.912070 2.561590 17 C 5.450030 3.618736 4.525152 12.160167 2.551339 18 C 1.380664 6.099193 7.854034 6.862616 4.405226 19 C 6.840257 4.972892 4.702947 14.201802 3.854640 20 C 6.787293 4.587617 4.959585 13.510373 3.842477 21 C 6.102305 2.198889 1.322884 12.519975 3.526185 22 C 2.315814 6.493637 7.949213 7.761747 4.760261 23 C 7.360934 5.157851 5.022041 14.446034 4.320756 24 C 2.460670 6.876077 8.793017 5.387731 5.527268 25 C 6.533018 1.321992 1.355537 12.114345 4.072710 26 C 3.739892 8.073918 9.903713 4.831544 6.815687 27 C 2.842160 6.700632 8.798440 4.832249 5.589756 28 C 4.878118 8.966665 10.885106 3.509109 7.921709 29 C 4.226457 7.748222 9.886613 3.508771 6.890851 30 C 5.071104 8.820053 10.876369 2.595985 7.953036 31 C 6.475041 9.979752 12.061833 1.158054 9.283244 32 H 3.328725 4.933639 5.913542 10.941377 2.140798 33 H 3.036101 2.721162 4.204820 9.491037 2.159728 34 H 3.997863 3.302551 3.914442 11.069127 2.200615 35 H 2.752177 5.337383 7.093705 9.272748 2.809998 36 H 4.032605 5.492256 6.787100 11.025741 2.769232 37 H 3.215103 6.409207 7.848722 10.085217 3.494362 38 H 3.798615 2.054951 4.152478 9.742913 1.936758 39 H 5.212531 3.575637 4.906675 11.446098 2.725144 40 H 7.583322 5.776819 5.185208 15.052512 4.715148 41 H 7.523223 5.201950 5.603921 13.908985 4.717967 42 H 6.402024 3.226326 2.155210 13.075824 3.916645 43 H 3.358726 7.324259 8.676904 7.724885 5.770720 44 H 7.266064 2.101913 2.151016 12.363446 4.910841 45 H 4.092529 8.464558 10.136478 5.635981 7.100441 46 H 2.469922 5.935625 8.095289 5.651433 4.806812 47 H 5.842851 9.923454 11.779763 3.488965 8.902715 48 H 4.861739 7.896937 10.098186 3.487766 7.225438 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059708 0.000000 15 C 1.507547 2.889630 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840424 4.494164 17 C 3.548722 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425506 5.880543 4.269908 2.216367 19 C 4.441281 4.372692 2.449614 4.853832 5.829523 20 C 4.723229 4.816231 2.436807 4.643014 6.145021 21 C 4.797926 2.527923 3.431175 6.002908 5.394148 22 C 3.914102 4.506449 6.162370 4.777039 2.434717 23 C 5.056886 5.074130 2.788933 5.161705 6.512800 24 C 4.940129 5.573246 7.019836 5.312438 3.585361 25 C 5.598244 3.473894 4.010406 6.515989 6.180261 26 C 6.159329 6.718539 8.317240 6.569419 4.720264 27 C 5.225430 5.825536 7.025068 5.364851 4.127870 28 C 7.354488 7.858212 9.422651 7.643699 5.971467 29 C 6.588822 7.107300 8.299325 6.631909 5.513512 30 C 7.537651 8.026603 9.413860 7.669584 6.301485 31 C 8.921570 9.364605 10.722452 8.981592 7.721615 32 H 1.094993 2.806385 2.643635 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189940 2.642583 34 H 2.721695 1.089874 2.897556 4.203640 3.033782 35 H 2.160619 4.172503 3.509745 1.090490 2.738070 36 H 2.170086 4.239838 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722373 38 H 3.227567 2.450111 2.685731 3.766535 3.750310 39 H 3.735349 3.917145 2.133605 3.577871 4.908517 40 H 5.159343 5.044444 3.426075 5.645399 6.479987 41 H 5.604232 5.735565 3.423561 5.339519 6.999165 42 H 4.942067 2.860788 3.752209 6.229835 5.529023 43 H 4.948849 5.364152 7.159069 5.825740 3.494276 44 H 6.457699 4.456990 4.797617 7.243173 7.037809 45 H 6.334167 6.888466 8.583715 6.863488 4.839124 46 H 4.581189 5.216641 6.173984 4.623316 3.728216 47 H 8.291631 8.766145 10.410429 8.612456 6.866414 48 H 7.060597 7.544533 8.550636 6.972527 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634552 6.767539 0.000000 19 C 1.383901 2.789585 7.991882 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402348 4.185101 6.870478 4.129382 4.804879 22 C 6.652448 7.247169 1.368381 8.008086 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911141 7.745839 1.475048 9.258364 9.116998 25 C 4.534502 4.153210 7.384880 5.130988 4.785570 26 C 9.126025 9.106633 2.508039 10.487486 10.473713 27 C 8.099636 7.516351 2.484433 9.395703 8.888630 28 C 10.322059 10.101077 3.778905 11.674915 11.479501 29 C 9.423148 8.687903 3.763852 10.700851 10.047466 30 C 10.454452 9.913560 4.266656 11.771167 11.286217 31 C 11.808457 11.139268 5.704570 13.109713 12.500540 32 H 2.766013 3.846962 4.314984 3.986057 4.811905 33 H 4.123140 4.470985 3.660374 5.449164 5.722576 34 H 2.941984 4.210032 4.681558 4.229804 5.209820 35 H 4.550996 3.774213 4.071746 5.567067 4.933128 36 H 3.380578 2.959064 5.335418 4.155638 3.803338 37 H 4.574047 4.589829 4.289923 5.531753 5.540670 38 H 3.962583 2.851110 4.918154 5.012434 4.165156 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656698 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335827 4.693593 7.095690 3.997773 5.204829 43 H 7.568034 8.282259 2.213722 8.915177 9.545094 44 H 5.408743 4.672483 8.125410 5.877650 5.188097 45 H 9.249411 9.498262 2.735434 10.614257 10.840250 46 H 7.331041 6.551331 2.673530 8.582162 7.912590 47 H 11.258034 11.134452 4.655151 12.619843 12.511572 48 H 9.762361 8.771812 4.633909 10.984359 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756483 8.826323 0.000000 24 C 7.935201 2.536643 9.768461 0.000000 25 C 2.091578 7.702563 5.217706 8.163434 0.000000 26 C 9.018947 3.022460 11.072257 1.401382 9.328774 27 C 8.101187 3.766797 9.714270 1.400870 7.981379 28 C 10.095400 4.404268 12.175055 2.421977 10.203089 29 C 9.282081 4.948110 10.949107 2.422059 8.982930 30 C 10.213361 5.202953 12.118632 2.791746 10.045107 31 C 11.475768 6.616688 13.395647 4.229677 11.164146 32 H 4.769701 4.230428 4.838902 5.697232 5.924830 33 H 3.245652 3.817515 6.102002 4.693279 3.888715 34 H 2.642699 4.445463 5.187964 5.972855 4.134719 35 H 6.321393 4.870232 5.693602 4.863809 6.510945 36 H 5.984400 5.798428 4.302186 6.375504 6.461836 37 H 6.875089 4.677665 5.930527 5.330731 7.535811 38 H 3.770804 5.622402 5.056710 5.623467 3.250875 39 H 4.680245 7.217219 3.372224 7.354257 4.237608 40 H 4.581647 8.524828 2.163075 9.987071 5.829762 41 H 5.641571 9.388890 2.141564 9.781126 5.299657 42 H 1.081186 6.862535 4.882250 8.274476 3.152496 43 H 7.558051 1.079927 9.796977 2.941675 8.488644 44 H 3.135929 8.551833 5.751155 8.775405 1.080509 45 H 9.163346 2.726804 11.317339 2.162018 9.695071 46 H 7.455950 4.031232 8.803513 2.146726 7.219777 47 H 10.969759 5.068013 13.169673 3.406306 11.139767 48 H 9.611372 5.890367 11.100872 3.406729 9.087268 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805469 6.152680 8.075681 7.531701 8.391816 33 H 5.793263 4.972762 6.892846 6.217116 7.073970 34 H 7.003616 6.440651 8.236082 7.761959 8.569113 35 H 6.184239 4.662829 7.124721 5.846209 6.978717 36 H 7.651236 6.349707 8.708958 7.585293 8.679098 37 H 6.461410 5.534574 7.555058 6.775333 7.690673 38 H 6.962311 5.267877 7.825225 6.357903 7.561303 39 H 8.745052 6.945649 9.631567 8.025272 9.311007 40 H 11.157984 10.231115 12.393777 11.563099 12.578301 41 H 11.162390 9.422326 12.094464 10.502110 11.793584 42 H 9.288468 8.601785 10.444521 9.837356 10.692769 43 H 2.915974 4.304291 4.246651 5.302444 5.276824 44 H 9.947466 8.449363 10.720974 9.341979 10.443070 45 H 1.084498 3.404067 2.133929 3.875383 3.386119 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399632 3.328941 0.000000 34 H 9.947826 2.561954 1.782522 0.000000 35 H 8.227296 3.061646 4.270110 4.699879 0.000000 36 H 9.963689 2.502274 4.748161 4.521657 1.777465 37 H 9.003270 2.488042 4.909278 4.831444 1.774747 38 H 8.741822 4.038728 2.568321 3.507204 3.450934 39 H 10.467998 4.301451 4.513822 4.670690 3.444670 40 H 13.943340 4.520777 6.127508 4.696195 6.453136 41 H 12.943781 5.786143 6.577151 6.217228 5.484370 42 H 12.001865 4.678402 3.636344 2.534594 6.707238 43 H 6.618873 5.166486 4.632375 5.207301 5.932832 44 H 11.474013 6.864976 4.778354 5.186518 7.124873 45 H 4.587330 6.825720 5.997471 7.007471 6.639669 46 H 4.600625 5.592869 4.469410 5.940897 3.822432 47 H 2.674412 8.950991 7.787404 9.076055 8.139446 48 H 2.673186 8.068162 6.702907 8.301900 6.074560 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964132 4.801385 0.000000 39 H 3.096288 4.633122 2.389498 0.000000 40 H 4.974706 6.200471 5.988231 4.955803 0.000000 41 H 4.460775 6.230385 4.724363 2.501723 4.297704 42 H 6.205027 6.991425 4.582134 5.346073 4.212815 43 H 6.842650 5.654772 6.600743 8.272177 9.365797 44 H 7.148667 8.296917 3.767894 4.598412 6.605087 45 H 7.950933 6.661171 7.482234 9.248843 11.196942 46 H 5.533697 4.945289 4.346757 5.923821 9.469197 47 H 9.689210 8.460577 8.859423 10.691147 13.301587 48 H 7.840817 7.199050 6.450531 8.003920 11.903153 41 42 43 44 45 41 H 0.000000 42 H 6.127691 0.000000 43 H 10.431286 7.513833 0.000000 44 H 5.502433 4.168940 9.341226 0.000000 45 H 11.600559 9.311131 2.266863 10.393068 0.000000 46 H 8.400481 8.023872 4.774204 7.656137 4.295453 47 H 13.147583 11.272096 4.702543 11.668155 2.461194 48 H 10.446477 10.257124 6.322331 9.331838 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301647349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2674 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000750 -0.000003020 -0.000001945 2 9 0.000000524 -0.000002427 -0.000000144 3 9 -0.000000375 0.000001263 0.000000634 4 8 -0.000000263 0.000001400 0.000000637 5 7 0.000000025 -0.000001138 0.000003108 6 7 0.000000089 -0.000000131 -0.000001540 7 7 -0.000000366 0.000000306 0.000004148 8 7 -0.000000281 -0.000001370 0.000005216 9 7 -0.000000507 0.000002719 -0.000001164 10 6 -0.000000091 0.000000066 0.000000330 11 6 0.000000265 -0.000000517 -0.000001553 12 6 0.000000216 -0.000001378 0.000001485 13 6 -0.000000140 0.000000311 0.000000373 14 6 -0.000000063 0.000001065 -0.000002710 15 6 0.000000325 -0.000001129 -0.000001735 16 6 0.000000230 -0.000000850 0.000000171 17 6 -0.000000421 0.000001921 0.000000702 18 6 0.000000387 -0.000001089 -0.000001645 19 6 0.000000040 -0.000000611 0.000000180 20 6 -0.000000543 0.000002253 0.000000755 21 6 0.000000328 -0.000002054 0.000003944 22 6 0.000000694 -0.000002847 -0.000001983 23 6 -0.000000136 0.000000980 0.000000697 24 6 0.000000123 -0.000000308 -0.000001602 25 6 -0.000000110 0.000000165 0.000005167 26 6 0.000000391 -0.000001130 -0.000002043 27 6 -0.000000170 0.000001365 -0.000001106 28 6 0.000000215 -0.000000334 -0.000002114 29 6 -0.000000262 0.000002144 -0.000000874 30 6 -0.000000102 0.000001270 -0.000001375 31 6 -0.000000567 0.000002074 -0.000001148 32 1 0.000000394 -0.000001454 -0.000001885 33 1 0.000000208 -0.000001439 0.000001616 34 1 0.000000473 -0.000002588 0.000001033 35 1 -0.000000274 0.000001993 -0.000002412 36 1 -0.000000150 0.000001480 -0.000002688 37 1 0.000000108 0.000000654 -0.000004032 38 1 -0.000000429 0.000001545 0.000001881 39 1 -0.000000671 0.000002915 0.000000846 40 1 0.000000346 -0.000001604 0.000000115 41 1 -0.000000783 0.000003486 0.000001016 42 1 0.000000396 -0.000003164 0.000003461 43 1 0.000000906 -0.000003767 -0.000002088 44 1 -0.000000645 0.000001061 0.000006234 45 1 0.000000658 -0.000002439 -0.000002437 46 1 -0.000000366 0.000001995 -0.000000771 47 1 0.000000317 -0.000001040 -0.000002223 48 1 -0.000000693 0.000003398 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000092 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 59 DE= -2.82D-11 DEPred=-2.02D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00204 0.00257 0.00455 0.00604 Eigenvalues --- 0.00802 0.00930 0.01281 0.01464 0.01495 Eigenvalues --- 0.01578 0.01832 0.01972 0.02091 0.02105 Eigenvalues --- 0.02148 0.02155 0.02188 0.02190 0.02196 Eigenvalues --- 0.02201 0.02208 0.02213 0.02232 0.02240 Eigenvalues --- 0.02270 0.02273 0.02283 0.02304 0.02447 Eigenvalues --- 0.02481 0.02508 0.02704 0.02821 0.04049 Eigenvalues --- 0.04889 0.05129 0.05273 0.05634 0.05690 Eigenvalues --- 0.05714 0.05851 0.06711 0.06947 0.07165 Eigenvalues --- 0.07819 0.08447 0.08784 0.09240 0.12230 Eigenvalues --- 0.14162 0.15010 0.15304 0.15945 0.15976 Eigenvalues --- 0.15995 0.16000 0.16004 0.16008 0.16013 Eigenvalues --- 0.16028 0.16042 0.16099 0.16276 0.17255 Eigenvalues --- 0.17554 0.19652 0.20488 0.21179 0.22034 Eigenvalues --- 0.22476 0.22761 0.22991 0.23650 0.24063 Eigenvalues --- 0.24241 0.24389 0.24899 0.24949 0.25028 Eigenvalues --- 0.25331 0.25952 0.26014 0.26858 0.27851 Eigenvalues --- 0.28237 0.28790 0.29618 0.30888 0.31544 Eigenvalues --- 0.32502 0.33732 0.34083 0.34098 0.34554 Eigenvalues --- 0.34574 0.34621 0.34878 0.35003 0.35230 Eigenvalues --- 0.35448 0.35487 0.35527 0.35607 0.35664 Eigenvalues --- 0.35695 0.35718 0.35927 0.36162 0.36452 Eigenvalues --- 0.37031 0.40036 0.40905 0.42101 0.42523 Eigenvalues --- 0.42930 0.43436 0.44251 0.45900 0.46097 Eigenvalues --- 0.46528 0.46797 0.47254 0.47484 0.47695 Eigenvalues --- 0.48197 0.49131 0.49650 0.50324 0.52375 Eigenvalues --- 0.52908 0.53328 0.55167 0.56539 0.60388 Eigenvalues --- 0.63496 0.65797 1.29971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.78461947D-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: 0.42850 0.57150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71729 -0.00000 -0.00000 0.00000 0.00000 2.71729 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.619095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758166 -1.550186 2.613116 2 9 0 -3.555649 -0.925077 1.740150 3 9 0 -6.938552 -0.986910 -1.491907 4 8 0 -0.783420 0.307306 -1.221377 5 7 0 -2.204381 2.004700 0.784805 6 7 0 1.569350 -1.036712 0.238610 7 7 0 -1.995115 2.742755 -0.324906 8 7 0 -3.830470 3.466152 0.764851 9 7 0 8.697239 0.779506 -1.731537 10 6 0 -1.506738 -0.179278 -0.116388 11 6 0 -0.867487 -1.537567 0.291269 12 6 0 -1.388240 0.834177 1.047368 13 6 0 -2.976242 -0.397446 -0.489806 14 6 0 -0.783586 -2.491015 -0.903353 15 6 0 0.498888 -1.349155 0.899723 16 6 0 -3.934664 -0.764755 0.452938 17 6 0 -3.420141 -0.237118 -1.803064 18 6 0 2.669331 -0.932450 1.066502 19 6 0 -5.270030 -0.968958 0.152468 20 6 0 -4.751840 -0.432977 -2.158343 21 6 0 -3.307348 2.438446 1.413068 22 6 0 2.416527 -1.173416 2.389563 23 6 0 -5.651652 -0.795634 -1.169347 24 6 0 3.974141 -0.574149 0.479256 25 6 0 -2.994045 3.608055 -0.292381 26 6 0 5.158283 -0.666225 1.223030 27 6 0 4.034640 -0.132348 -0.848746 28 6 0 6.375593 -0.316926 0.660458 29 6 0 5.247490 0.217961 -1.422721 30 6 0 6.421319 0.127330 -0.666647 31 6 0 7.682010 0.488567 -1.256402 32 1 0 -1.519263 -1.969125 1.058051 33 1 0 -0.343994 1.144556 1.132579 34 1 0 -1.719519 0.407361 1.993893 35 1 0 -0.125530 -2.073246 -1.665980 36 1 0 -1.773738 -2.651096 -1.336009 37 1 0 -0.383457 -3.455156 -0.582685 38 1 0 -1.026869 1.242048 -1.341375 39 1 0 -2.694933 0.040132 -2.559023 40 1 0 -5.980308 -1.249824 0.919813 41 1 0 -5.093291 -0.309534 -3.178883 42 1 0 -3.675490 1.985330 2.323079 43 1 0 3.095865 -1.143112 3.228504 44 1 0 -3.115531 4.364849 -1.053961 45 1 0 5.135494 -1.024435 2.246407 46 1 0 3.117855 -0.065230 -1.422377 47 1 0 7.289732 -0.391383 1.238449 48 1 0 5.291201 0.562030 -2.449951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445429 0.000000 3 F 8.741165 4.679107 0.000000 4 O 4.531016 4.239654 6.295540 0.000000 5 N 4.975603 3.364849 6.045289 2.987481 0.000000 6 N 2.561240 5.341601 8.682255 3.077901 4.877455 7 N 5.885734 4.489178 6.301575 2.864136 1.349064 8 N 7.045233 4.506621 5.880722 4.817461 2.186414 9 N 9.345178 12.848794 15.737077 9.506111 11.255150 10 C 3.802548 2.863737 5.661177 1.407464 2.463456 11 C 2.834410 3.114581 6.351438 2.387200 3.818183 12 C 3.569847 2.876210 6.369477 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826784 14 C 3.953190 4.138188 6.363358 2.816335 5.007992 15 C 1.744521 4.162383 7.820909 2.981148 4.309201 16 C 5.225508 1.351396 3.585403 3.725988 3.282362 17 C 6.219730 3.611926 3.610847 2.754461 3.633302 18 C 2.534987 6.261328 9.942828 4.323526 5.697304 19 C 6.536954 2.337041 2.342702 4.862712 4.317488 20 C 7.373950 4.107466 2.352166 4.144186 4.592813 21 C 5.820455 3.388500 5.775604 4.225195 1.341412 22 C 1.715252 6.012512 10.130059 5.046889 5.833392 23 C 7.480785 3.588196 1.340426 4.991880 4.852242 24 C 3.981017 7.642692 11.096969 5.128694 6.702086 25 C 7.009168 4.999587 6.173467 4.079809 2.086778 26 C 4.698378 8.733100 12.401901 6.498210 7.844407 27 C 4.972930 8.058740 11.025193 4.852407 6.794178 28 C 6.073655 10.008255 13.503629 7.428489 8.889397 29 C 6.290337 9.423669 12.245656 6.034931 7.974709 30 C 6.755901 10.316983 13.431631 7.228304 8.946169 31 C 8.189584 11.715916 14.696711 8.467443 10.208130 32 H 2.789341 2.387920 6.069244 3.304451 4.041700 33 H 3.266249 3.868753 7.410753 2.536768 2.078902 34 H 3.217818 2.282795 6.429082 3.350262 2.061184 35 H 4.400587 4.968473 6.901282 2.509486 5.192072 36 H 4.818519 3.951848 5.428547 3.121861 5.134175 37 H 3.891704 4.675432 7.063157 3.837189 5.915727 38 H 5.159546 4.537285 6.319723 0.973349 2.547315 39 H 6.419036 4.489471 4.494647 2.348309 3.909137 40 H 6.954461 2.580191 2.608400 5.832409 4.986761 41 H 8.326225 5.190388 2.590311 4.773605 5.423311 42 H 5.678142 2.970630 5.834030 4.872679 2.128573 43 H 2.451377 6.819486 11.090366 6.078982 6.631215 44 H 7.964962 5.998673 6.591555 4.682993 3.127547 45 H 4.424012 8.706442 12.639580 6.988034 8.073767 46 H 4.904939 7.434821 10.098794 3.924173 6.122292 47 H 6.774502 10.870089 14.500122 8.468453 9.802306 48 H 7.116495 9.901272 12.364623 6.202846 8.290277 6 7 8 9 10 6 N 0.000000 7 N 5.225642 0.000000 8 N 7.050587 2.253753 0.000000 9 N 7.614916 10.961725 13.053487 0.000000 10 C 3.213025 2.969894 4.411970 10.375409 0.000000 11 C 2.488333 4.469045 5.834445 10.047117 1.555562 12 C 3.591887 2.427778 3.601611 10.461463 1.547728 13 C 4.647758 3.294034 4.151055 11.798189 1.531822 14 C 2.992555 5.403216 6.895959 10.063213 2.546839 15 C 1.296372 4.946058 6.476783 8.869481 2.534487 16 C 5.514895 4.082832 4.243668 12.912074 2.561590 17 C 5.450028 3.618741 4.525126 12.160162 2.551339 18 C 1.380665 6.099197 7.854051 6.862616 4.405229 19 C 6.840258 4.972903 4.702930 14.201804 3.854640 20 C 6.787290 4.587624 4.959556 13.510367 3.842477 21 C 6.102316 2.198889 1.322884 12.520013 3.526176 22 C 2.315814 6.493637 7.949230 7.761747 4.760263 23 C 7.360932 5.157861 5.022016 14.446031 4.320756 24 C 2.460670 6.876085 8.793040 5.387731 5.527273 25 C 6.533022 1.321992 1.355537 12.114371 4.072708 26 C 3.739891 8.073931 9.903745 4.831544 6.815692 27 C 2.842160 6.700640 8.798458 4.832249 5.589760 28 C 4.878117 8.966680 10.885142 3.509109 7.921716 29 C 4.226457 7.748233 9.886636 3.508771 6.890856 30 C 5.071104 8.820068 10.876401 2.595985 7.953042 31 C 6.475041 9.979769 12.061869 1.158054 9.283250 32 H 3.328724 4.933641 5.913534 10.941376 2.140798 33 H 3.036115 2.721158 4.204824 9.491066 2.159728 34 H 3.997877 3.302551 3.914443 11.069154 2.200615 35 H 2.752177 5.337386 7.093691 9.272742 2.809997 36 H 4.032604 5.492264 6.787083 11.025735 2.769233 37 H 3.215097 6.409211 7.848711 10.085200 3.494362 38 H 3.798612 2.054953 4.152470 9.742919 1.936759 39 H 5.212528 3.575639 4.906649 11.446090 2.725145 40 H 7.583323 5.776831 5.185196 15.052516 4.715148 41 H 7.523219 5.201956 5.603888 13.908974 4.717967 42 H 6.402038 3.226326 2.155210 13.075869 3.916633 43 H 3.358726 7.324259 8.676925 7.724886 5.770722 44 H 7.266065 2.101914 2.151016 12.363468 4.910840 45 H 4.092528 8.464571 10.136513 5.635981 7.100446 46 H 2.469924 5.935628 8.095298 5.651433 4.806815 47 H 5.842850 9.923472 11.779804 3.488965 8.902721 48 H 4.861740 7.896947 10.098206 3.487766 7.225442 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059704 0.000000 15 C 1.507547 2.889634 3.861744 2.489913 0.000000 16 C 3.167168 3.064997 1.393648 3.840415 4.494166 17 C 3.548723 3.660773 1.395492 3.583427 4.888811 18 C 3.670999 4.425519 5.880545 4.269905 2.216367 19 C 4.441280 4.372692 2.449614 4.853822 5.829525 20 C 4.723231 4.816229 2.436807 4.643011 6.145021 21 C 4.797920 2.527922 3.431158 6.002896 5.394152 22 C 3.914102 4.506458 6.162373 4.777037 2.434717 23 C 5.056886 5.074129 2.788933 5.161698 6.512801 24 C 4.940129 5.573263 7.019838 5.312433 3.585361 25 C 5.598242 3.473893 4.010403 6.515985 6.180260 26 C 6.159328 6.718559 8.317244 6.569412 4.720263 27 C 5.225431 5.825552 7.025068 5.364848 4.127870 28 C 7.354487 7.858234 9.422654 7.643691 5.971466 29 C 6.588822 7.107318 8.299326 6.631905 5.513512 30 C 7.537651 8.026624 9.413862 7.669578 6.301485 31 C 8.921570 9.364627 10.722454 8.981585 7.721615 32 H 1.094993 2.806382 2.643638 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189944 2.642587 34 H 2.721696 1.089874 2.897555 4.203639 3.033790 35 H 2.160619 4.172505 3.509736 1.090490 2.738072 36 H 2.170086 4.239838 2.690914 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722372 38 H 3.227566 2.450111 2.685733 3.766538 3.750305 39 H 3.735352 3.917143 2.133605 3.577875 4.908516 40 H 5.159341 5.044445 3.426075 5.645388 6.479989 41 H 5.604234 5.735563 3.423560 5.339518 6.999165 42 H 4.942057 2.860787 3.752185 6.229818 5.529029 43 H 4.948849 5.364162 7.159073 5.825738 3.494276 44 H 6.457697 4.456990 4.797616 7.243170 7.037808 45 H 6.334166 6.888486 8.583719 6.863480 4.839124 46 H 4.581191 5.216653 6.173983 4.623317 3.728217 47 H 8.291629 8.766168 10.410433 8.612447 6.866413 48 H 7.060597 7.544550 8.550635 6.972524 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634556 6.767537 0.000000 19 C 1.383902 2.789585 7.991886 0.000000 20 C 2.756200 1.392122 8.106964 2.428094 0.000000 21 C 3.402334 4.185078 6.870497 4.129364 4.804853 22 C 6.652455 7.247170 1.368380 8.008093 8.521571 23 C 2.362373 2.386038 8.617221 1.386676 1.385386 24 C 7.911146 7.745836 1.475048 9.258367 9.116995 25 C 4.534504 4.153200 7.384888 5.130989 4.785561 26 C 9.126031 9.106632 2.508039 10.487491 10.473711 27 C 8.099638 7.516346 2.484433 9.395703 8.888625 28 C 10.322065 10.101075 3.778905 11.674920 11.479498 29 C 9.423151 8.687898 3.763852 10.700851 10.047460 30 C 10.454457 9.913556 4.266656 11.771170 11.286211 31 C 11.808462 11.139264 5.704570 13.109715 12.500534 32 H 2.766014 3.846968 4.314984 3.986059 4.811911 33 H 4.123141 4.470984 3.660389 5.449164 5.722576 34 H 2.941984 4.210029 4.681576 4.229803 5.209817 35 H 4.550985 3.774205 4.071746 5.567054 4.933117 36 H 3.380565 2.959067 5.335416 4.155624 3.803337 37 H 4.574041 4.589830 4.289916 5.531747 5.540670 38 H 3.962586 2.851111 4.918151 5.012437 4.165159 39 H 3.355098 1.083637 6.547188 3.873186 2.148312 40 H 2.153584 3.872220 8.656703 1.082682 3.413417 41 H 3.839240 2.167384 8.869590 3.400585 1.083204 42 H 3.335801 4.693563 7.095715 3.997741 5.204794 43 H 7.568043 8.282261 2.213722 8.915186 9.545097 44 H 5.408748 4.672477 8.125415 5.877655 5.188092 45 H 9.249418 9.498262 2.735434 10.614264 10.840250 46 H 7.331041 6.551325 2.673530 8.582160 7.912583 47 H 11.258042 11.134450 4.655150 12.619849 12.511569 48 H 9.762362 8.771806 4.633909 10.984357 10.096422 21 22 23 24 25 21 C 0.000000 22 C 6.838262 0.000000 23 C 4.756460 8.826328 0.000000 24 C 7.935226 2.536643 9.768461 0.000000 25 C 2.091578 7.702569 5.217702 8.163447 0.000000 26 C 9.018980 3.022461 11.072259 1.401382 9.328794 27 C 8.101208 3.766797 9.714267 1.400870 7.981389 28 C 10.095437 4.404269 12.175055 2.421977 10.203112 29 C 9.282106 4.948110 10.949103 2.422059 8.982945 30 C 10.213394 5.202953 12.118630 2.791746 10.045128 31 C 11.475804 6.616688 13.395644 4.229677 11.164170 32 H 4.769693 4.230428 4.838907 5.697232 5.924828 33 H 3.245657 3.817523 6.102002 4.693301 3.888715 34 H 2.642700 4.445479 5.187962 5.972876 4.134719 35 H 6.321382 4.870233 5.693589 4.863808 6.510939 36 H 5.984382 5.798426 4.302178 6.375500 6.461833 37 H 6.875079 4.677660 5.930523 5.330720 7.535807 38 H 3.770797 5.622397 5.056713 5.623466 3.250870 39 H 4.680222 7.217217 3.372224 7.354252 4.237595 40 H 4.581633 8.524837 2.163075 9.987076 5.829766 41 H 5.641544 9.388890 2.141564 9.781121 5.299645 42 H 1.081186 6.862563 4.882214 8.274507 3.152496 43 H 7.558076 1.079927 9.796984 2.941676 8.488653 44 H 3.135929 8.551836 5.751156 8.775415 1.080509 45 H 9.163382 2.726806 11.317342 2.162018 9.695092 46 H 7.455962 4.031231 8.803508 2.146726 7.219781 47 H 10.969800 5.068014 13.169674 3.406306 11.139794 48 H 9.611394 5.890367 11.100866 3.406729 9.087281 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805468 6.152680 8.075680 7.531701 8.391815 33 H 5.793287 4.972783 6.892872 6.217140 7.073996 34 H 7.003641 6.440670 8.236109 7.761980 8.569138 35 H 6.184235 4.662828 7.124716 5.846207 6.978712 36 H 7.651229 6.349707 8.708951 7.585291 8.679093 37 H 6.461395 5.534566 7.555041 6.775323 7.690658 38 H 6.962312 5.267877 7.825228 6.357905 7.561307 39 H 8.745048 6.945642 9.631562 8.025265 9.311000 40 H 11.157991 10.231117 12.393784 11.563101 12.578306 41 H 11.162385 9.422317 12.094458 10.502100 11.793575 42 H 9.288509 8.601810 10.444566 9.837387 10.692809 43 H 2.915976 4.304290 4.246653 5.302444 5.276824 44 H 9.947482 8.449369 10.720993 9.341990 10.443088 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801039 0.000000 33 H 8.399660 3.328937 0.000000 34 H 9.947852 2.561950 1.782522 0.000000 35 H 8.227291 3.061646 4.270117 4.699880 0.000000 36 H 9.963683 2.502272 4.748165 4.521653 1.777465 37 H 9.003255 2.488043 4.909280 4.831444 1.774747 38 H 8.741827 4.038729 2.568320 3.507204 3.450935 39 H 10.467991 4.301458 4.513821 4.670688 3.444666 40 H 13.943344 4.520777 6.127509 4.696194 6.453122 41 H 12.943771 5.786150 6.577150 6.217225 5.484360 42 H 12.001907 4.678389 3.636352 2.534595 6.707223 43 H 6.618873 5.166486 4.632382 5.207318 5.932833 44 H 11.474033 6.864976 4.778353 5.186518 7.124867 45 H 4.587330 6.825718 5.997494 7.007497 6.639665 46 H 4.600625 5.592871 4.469427 5.940911 3.822435 47 H 2.674412 8.950989 7.787432 9.076083 8.139439 48 H 2.673186 8.068162 6.702930 8.301919 6.074558 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964141 4.801386 0.000000 39 H 3.096300 4.633127 2.389498 0.000000 40 H 4.974689 6.200463 5.988235 4.955803 0.000000 41 H 4.460777 6.230387 4.724365 2.501723 4.297704 42 H 6.205001 6.991411 4.582126 5.346046 4.212786 43 H 6.842648 5.654767 6.600737 8.272175 9.365809 44 H 7.148667 8.296915 3.767891 4.598401 6.605095 45 H 7.950926 6.661155 7.482236 9.248840 11.196951 46 H 5.533700 4.945286 4.346755 5.923813 9.469197 47 H 9.689201 8.460559 8.859427 10.691142 13.301595 48 H 7.840817 7.199042 6.450533 8.003911 11.903153 41 42 43 44 45 41 H 0.000000 42 H 6.127655 0.000000 43 H 10.431287 7.513867 0.000000 44 H 5.502425 4.168940 9.341231 0.000000 45 H 11.600556 9.311176 2.266866 10.393086 0.000000 46 H 8.400471 8.023887 4.774203 7.656137 4.295454 47 H 13.147577 11.272146 4.702545 11.668178 2.461194 48 H 10.446465 10.257150 6.322331 9.331846 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300639930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3670 2011. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000780 -0.000003232 -0.000002026 2 9 0.000000507 -0.000002411 -0.000000117 3 9 -0.000000301 0.000001282 0.000000676 4 8 -0.000000383 0.000001415 0.000000686 5 7 -0.000000053 -0.000001175 0.000003075 6 7 0.000000120 -0.000000285 -0.000001553 7 7 -0.000000219 0.000000188 0.000003779 8 7 0.000000079 -0.000001217 0.000005376 9 7 -0.000000506 0.000002767 -0.000001142 10 6 0.000000049 -0.000000004 0.000000265 11 6 0.000000193 -0.000000435 -0.000001525 12 6 0.000000235 -0.000001441 0.000001432 13 6 -0.000000089 0.000000386 0.000000358 14 6 -0.000000041 0.000001019 -0.000002766 15 6 0.000000346 -0.000001007 -0.000001646 16 6 0.000000163 -0.000000888 0.000000232 17 6 -0.000000467 0.000001928 0.000000663 18 6 0.000000272 -0.000001139 -0.000001784 19 6 0.000000098 -0.000000600 0.000000264 20 6 -0.000000525 0.000002253 0.000000803 21 6 0.000000099 -0.000001905 0.000003978 22 6 0.000000712 -0.000002700 -0.000001861 23 6 -0.000000237 0.000000991 0.000000511 24 6 0.000000216 -0.000000317 -0.000001596 25 6 -0.000000460 0.000000060 0.000005387 26 6 0.000000373 -0.000001141 -0.000002014 27 6 -0.000000231 0.000001327 -0.000001087 28 6 0.000000169 -0.000000360 -0.000001849 29 6 -0.000000383 0.000002118 -0.000000975 30 6 -0.000000201 0.000001283 -0.000001384 31 6 -0.000000313 0.000002090 -0.000001285 32 1 0.000000426 -0.000001446 -0.000001930 33 1 0.000000196 -0.000001407 0.000001604 34 1 0.000000450 -0.000002596 0.000001048 35 1 -0.000000275 0.000002003 -0.000002383 36 1 -0.000000142 0.000001479 -0.000002681 37 1 0.000000108 0.000000669 -0.000004018 38 1 -0.000000424 0.000001553 0.000001895 39 1 -0.000000641 0.000002892 0.000000847 40 1 0.000000326 -0.000001594 0.000000105 41 1 -0.000000784 0.000003476 0.000001034 42 1 0.000000451 -0.000003128 0.000003461 43 1 0.000000919 -0.000003716 -0.000002076 44 1 -0.000000580 0.000001004 0.000006234 45 1 0.000000641 -0.000002380 -0.000002467 46 1 -0.000000362 0.000001946 -0.000000767 47 1 0.000000353 -0.000000977 -0.000002233 48 1 -0.000000663 0.000003372 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000038 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 60 DE= 2.77D-11 DEPred=-2.62D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00112 0.00235 0.00333 0.00465 0.00562 Eigenvalues --- 0.00794 0.00930 0.01308 0.01466 0.01489 Eigenvalues --- 0.01570 0.01833 0.01954 0.02092 0.02104 Eigenvalues --- 0.02148 0.02154 0.02187 0.02191 0.02193 Eigenvalues --- 0.02199 0.02208 0.02212 0.02230 0.02238 Eigenvalues --- 0.02272 0.02274 0.02283 0.02306 0.02426 Eigenvalues --- 0.02474 0.02508 0.02657 0.02806 0.04049 Eigenvalues --- 0.04874 0.05099 0.05272 0.05635 0.05674 Eigenvalues --- 0.05715 0.05826 0.06720 0.06983 0.07066 Eigenvalues --- 0.07751 0.08488 0.08735 0.09228 0.12186 Eigenvalues --- 0.13997 0.14822 0.15130 0.15943 0.15979 Eigenvalues --- 0.15993 0.16000 0.16004 0.16009 0.16014 Eigenvalues --- 0.16028 0.16037 0.16094 0.16293 0.17249 Eigenvalues --- 0.17627 0.19503 0.20289 0.20657 0.22037 Eigenvalues --- 0.22445 0.22764 0.22976 0.23660 0.24071 Eigenvalues --- 0.24254 0.24445 0.24907 0.24968 0.25063 Eigenvalues --- 0.25371 0.25964 0.26055 0.26922 0.27883 Eigenvalues --- 0.28099 0.28827 0.29599 0.30859 0.31496 Eigenvalues --- 0.32471 0.33648 0.34080 0.34101 0.34555 Eigenvalues --- 0.34571 0.34624 0.34877 0.34992 0.35248 Eigenvalues --- 0.35453 0.35487 0.35534 0.35613 0.35659 Eigenvalues --- 0.35693 0.35723 0.35925 0.36161 0.36475 Eigenvalues --- 0.37084 0.40067 0.41131 0.42034 0.42521 Eigenvalues --- 0.42807 0.43379 0.44194 0.45950 0.46126 Eigenvalues --- 0.46483 0.46782 0.47302 0.47482 0.47686 Eigenvalues --- 0.48194 0.49246 0.49682 0.50505 0.52367 Eigenvalues --- 0.52909 0.53368 0.55158 0.56522 0.60313 Eigenvalues --- 0.63547 0.65865 1.29982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.14553957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12367672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 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A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.217394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550205 2.613109 2 9 0 -3.555643 -0.925059 1.740157 3 9 0 -6.938564 -0.986907 -1.491881 4 8 0 -0.783426 0.307285 -1.221399 5 7 0 -2.204365 2.004699 0.784783 6 7 0 1.569346 -1.036721 0.238606 7 7 0 -1.995115 2.742737 -0.324941 8 7 0 -3.830426 3.466182 0.764859 9 7 0 8.697231 0.779549 -1.731510 10 6 0 -1.506738 -0.179289 -0.116401 11 6 0 -0.867491 -1.537578 0.291261 12 6 0 -1.388228 0.834172 1.047348 13 6 0 -2.976245 -0.397453 -0.489808 14 6 0 -0.783591 -2.491030 -0.903358 15 6 0 0.498883 -1.349168 0.899717 16 6 0 -3.934665 -0.764746 0.452945 17 6 0 -3.420151 -0.237137 -1.803065 18 6 0 2.669325 -0.932459 1.066501 19 6 0 -5.270033 -0.968946 0.152485 20 6 0 -4.751853 -0.432993 -2.158334 21 6 0 -3.307305 2.438473 1.413074 22 6 0 2.416520 -1.173429 2.389561 23 6 0 -5.651661 -0.795634 -1.169330 24 6 0 3.974135 -0.574150 0.479259 25 6 0 -2.994027 3.608056 -0.292397 26 6 0 5.158279 -0.666249 1.223028 27 6 0 4.034632 -0.132315 -0.848732 28 6 0 6.375588 -0.316939 0.660462 29 6 0 5.247481 0.218005 -1.422701 30 6 0 6.421312 0.127352 -0.666632 31 6 0 7.682002 0.488600 -1.256381 32 1 0 -1.519269 -1.969133 1.058043 33 1 0 -0.343980 1.144547 1.132549 34 1 0 -1.719502 0.407364 1.993877 35 1 0 -0.125529 -2.073266 -1.665983 36 1 0 -1.773741 -2.651107 -1.336018 37 1 0 -0.383468 -3.455172 -0.582687 38 1 0 -1.026874 1.242026 -1.341402 39 1 0 -2.694945 0.040100 -2.559031 40 1 0 -5.980309 -1.249800 0.919837 41 1 0 -5.093309 -0.309560 -3.178875 42 1 0 -3.675431 1.985374 2.323099 43 1 0 3.095857 -1.143124 3.228503 44 1 0 -3.115520 4.364843 -1.053983 45 1 0 5.135491 -1.024488 2.246396 46 1 0 3.117845 -0.065179 -1.422358 47 1 0 7.289729 -0.391414 1.238448 48 1 0 5.291190 0.562101 -2.449921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531027 4.239654 6.295540 0.000000 5 N 4.975607 3.364843 6.045291 2.987482 0.000000 6 N 2.561240 5.341594 8.682257 3.077905 4.877442 7 N 5.885746 4.489165 6.301562 2.864132 1.349064 8 N 7.045231 4.506629 5.880765 4.817474 2.186414 9 N 9.345177 12.848778 15.737086 9.506109 11.255111 10 C 3.802551 2.863738 5.661177 1.407464 2.463457 11 C 2.834410 3.114585 6.351437 2.387200 3.818183 12 C 3.569852 2.876207 6.369477 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953187 4.138201 6.363367 2.816330 5.007993 15 C 1.744521 4.162378 7.820908 2.981155 4.309197 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219729 3.611927 3.610847 2.754460 3.633308 18 C 2.534987 6.261317 9.942827 4.323533 5.697290 19 C 6.536945 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144185 4.592818 21 C 5.820450 3.388510 5.775641 4.225207 1.341412 22 C 1.715253 6.012499 10.130053 5.046899 5.833385 23 C 7.480777 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642680 11.096971 5.128698 6.702064 25 C 7.009175 4.999582 6.173477 4.079816 2.086777 26 C 4.698378 8.733089 12.401901 6.498218 7.844396 27 C 4.972929 8.058726 11.025198 4.852402 6.794136 28 C 6.073655 10.008242 13.503633 7.428495 8.889379 29 C 6.290336 9.423654 12.245664 6.034926 7.974664 30 C 6.755900 10.316968 13.431638 7.228304 8.946135 31 C 8.189583 11.715901 14.696718 8.467442 10.208093 32 H 2.789339 2.387926 6.069237 3.304451 4.041703 33 H 3.266260 3.868751 7.410754 2.536768 2.078903 34 H 3.217815 2.282792 6.429083 3.350262 2.061184 35 H 4.400583 4.968486 6.901300 2.509483 5.192072 36 H 4.818518 3.951869 5.428559 3.121849 5.134176 37 H 3.891699 4.675443 7.063162 3.837186 5.915727 38 H 5.159560 4.537282 6.319720 0.973349 2.547316 39 H 6.419037 4.489471 4.494647 2.348309 3.909144 40 H 6.954450 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423318 42 H 5.678129 2.970655 5.834086 4.872694 2.128573 43 H 2.451378 6.819471 11.090357 6.078992 6.631207 44 H 7.964971 5.998665 6.591559 4.682998 3.127547 45 H 4.424012 8.706433 12.639577 6.988046 8.073770 46 H 4.904937 7.434806 10.098801 3.924159 6.122237 47 H 6.774502 10.870077 14.500125 8.468462 9.802295 48 H 7.116494 9.901256 12.364633 6.202835 8.290220 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050575 2.253753 0.000000 9 N 7.614917 10.961697 13.053431 0.000000 10 C 3.213022 2.969888 4.411984 10.375400 0.000000 11 C 2.488333 4.469042 5.834457 10.047119 1.555562 12 C 3.591872 2.427778 3.601612 10.461430 1.547727 13 C 4.647757 3.294023 4.151082 11.798187 1.531823 14 C 2.992558 5.403209 6.895979 10.063226 2.546839 15 C 1.296372 4.946059 6.476781 8.869482 2.534488 16 C 5.514893 4.082818 4.243691 12.912068 2.561590 17 C 5.450031 3.618733 4.525166 12.160170 2.551339 18 C 1.380664 6.099194 7.854030 6.862616 4.405226 19 C 6.840257 4.972888 4.702960 14.201801 3.854640 20 C 6.787294 4.587614 4.959602 13.510377 3.842477 21 C 6.102301 2.198889 1.322884 12.519957 3.526190 22 C 2.315815 6.493643 7.949212 7.761746 4.760263 23 C 7.360934 5.157848 5.022057 14.446036 4.320756 24 C 2.460670 6.876075 8.793009 5.387731 5.527268 25 C 6.533016 1.321992 1.355537 12.114332 4.072713 26 C 3.739890 8.073935 9.903723 4.831544 6.815691 27 C 2.842163 6.700606 8.798408 4.832249 5.589749 28 C 4.878116 8.966678 10.885111 3.509109 7.921713 29 C 4.226459 7.748196 9.886580 3.508771 6.890844 30 C 5.071104 8.820047 10.876354 2.595985 7.953034 31 C 6.475042 9.979744 12.061816 1.158054 9.283241 32 H 3.328725 4.933639 5.913548 10.941378 2.140798 33 H 3.036096 2.721164 4.204818 9.491025 2.159728 34 H 3.997859 3.302551 3.914442 11.069118 2.200615 35 H 2.752178 5.337380 7.093711 9.272753 2.809998 36 H 4.032606 5.492252 6.787110 11.025746 2.769231 37 H 3.215106 6.409205 7.848728 10.085225 3.494362 38 H 3.798615 2.054949 4.152482 9.742910 1.936758 39 H 5.212532 3.575635 4.906689 11.446102 2.725144 40 H 7.583321 5.776815 5.185219 15.052511 4.715148 41 H 7.523225 5.201948 5.603939 13.908991 4.717967 42 H 6.402019 3.226326 2.155210 13.075804 3.916651 43 H 3.358726 7.324266 8.676903 7.724882 5.770722 44 H 7.266062 2.101913 2.151016 12.363433 4.910843 45 H 4.092525 8.464590 10.136505 5.635981 7.100448 46 H 2.469929 5.935577 8.095239 5.651433 4.806798 47 H 5.842849 9.923477 11.779778 3.488965 8.902721 48 H 4.861743 7.896895 10.098137 3.487766 7.225428 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167170 3.064995 1.393648 3.840427 4.494163 17 C 3.548721 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425504 5.880543 4.269908 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829522 20 C 4.723228 4.816231 2.436807 4.643014 6.145021 21 C 4.797931 2.527923 3.431185 6.002915 5.394148 22 C 3.914102 4.506451 6.162371 4.777038 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573242 7.019836 5.312439 3.585361 25 C 5.598247 3.473894 4.010410 6.515992 6.180261 26 C 6.159327 6.718547 8.317244 6.569410 4.720262 27 C 5.225434 5.825515 7.025064 5.364866 4.127871 28 C 7.354487 7.858217 9.422653 7.643693 5.971466 29 C 6.588825 7.107280 8.299322 6.631923 5.513514 30 C 7.537652 8.026595 9.413860 7.669588 6.301485 31 C 8.921571 9.364596 10.722451 8.981597 7.721615 32 H 1.094993 2.806387 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897555 4.203640 3.033780 35 H 2.160619 4.172501 3.509747 1.090490 2.738070 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766533 3.750311 39 H 3.735347 3.917145 2.133604 3.577869 4.908517 40 H 5.159344 5.044443 3.426075 5.645403 6.479985 41 H 5.604231 5.735565 3.423561 5.339519 6.999165 42 H 4.942073 2.860788 3.752222 6.229844 5.529022 43 H 4.948850 5.364155 7.159070 5.825739 3.494277 44 H 6.457700 4.456991 4.797620 7.243174 7.037811 45 H 6.334162 6.888486 8.583720 6.863470 4.839121 46 H 4.581195 5.216605 6.173977 4.623344 3.728219 47 H 8.291628 8.766157 10.410434 8.612445 6.866412 48 H 7.060602 7.544504 8.550631 6.972548 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767540 0.000000 19 C 1.383902 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402358 4.185113 6.870473 4.129394 4.804893 22 C 6.652447 7.247171 1.368381 8.008085 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911140 7.745841 1.475048 9.258363 9.117000 25 C 4.534505 4.153217 7.384879 5.130991 4.785578 26 C 9.126026 9.106637 2.508039 10.487487 10.473716 27 C 8.099631 7.516351 2.484433 9.395700 8.888632 28 C 10.322060 10.101082 3.778905 11.674916 11.479505 29 C 9.423144 8.687904 3.763852 10.700849 10.047469 30 C 10.454451 9.913563 4.266656 11.771167 11.286220 31 C 11.808456 11.139271 5.704570 13.109713 12.500544 32 H 2.766013 3.846960 4.314984 3.986056 4.811902 33 H 4.123140 4.470986 3.660372 5.449164 5.722577 34 H 2.941982 4.210031 4.681555 4.229802 5.209819 35 H 4.551000 3.774215 4.071746 5.567071 4.933131 36 H 3.380582 2.959062 5.335418 4.155643 3.803338 37 H 4.574049 4.589827 4.289923 5.531755 5.540669 38 H 3.962583 2.851110 4.918157 5.012434 4.165157 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839241 2.167384 8.869594 3.400585 1.083204 42 H 3.335842 4.693608 7.095683 3.997791 5.204847 43 H 7.568033 8.282261 2.213721 8.915175 9.545095 44 H 5.408745 4.672488 8.125410 5.877653 5.188103 45 H 9.249413 9.498266 2.735433 10.614258 10.840252 46 H 7.331033 6.551328 2.673530 8.582157 7.912590 47 H 11.258037 11.134457 4.655150 12.619845 12.511576 48 H 9.762354 8.771812 4.633909 10.984356 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838241 0.000000 23 C 4.756497 8.826323 0.000000 24 C 7.935192 2.536642 9.768462 0.000000 25 C 2.091578 7.702566 5.217712 8.163430 0.000000 26 C 9.018954 3.022462 11.072259 1.401382 9.328789 27 C 8.101158 3.766795 9.714270 1.400870 7.981349 28 C 10.095402 4.404269 12.175057 2.421977 10.203099 29 C 9.282050 4.948108 10.949108 2.422059 8.982900 30 C 10.213346 5.202952 12.118634 2.791746 10.045097 31 C 11.475751 6.616686 13.395649 4.229676 11.164133 32 H 4.769708 4.230428 4.838900 5.697232 5.924832 33 H 3.245649 3.817519 6.102002 4.693274 3.888715 34 H 2.642698 4.445464 5.187963 5.972850 4.134718 35 H 6.321399 4.870231 5.693606 4.863811 6.510948 36 H 5.984409 5.798427 4.302189 6.375505 6.461839 37 H 6.875095 4.677663 5.930527 5.330733 7.535813 38 H 3.770807 5.622408 5.056710 5.623468 3.250877 39 H 4.680256 7.217221 3.372224 7.354260 4.237616 40 H 4.581658 8.524825 2.163075 9.987070 5.829765 41 H 5.641585 9.388891 2.141564 9.781129 5.299665 42 H 1.081186 6.862530 4.882269 8.274465 3.152496 43 H 7.558049 1.079927 9.796977 2.941674 8.488648 44 H 3.135929 8.551837 5.751160 8.775403 1.080509 45 H 9.163369 2.726808 11.317341 2.162018 9.695102 46 H 7.455904 4.031228 8.803512 2.146726 7.219727 47 H 10.969771 5.068015 13.169676 3.406306 11.139789 48 H 9.611328 5.890364 11.100872 3.406729 9.087221 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805466 6.152683 8.075679 7.531704 8.391816 33 H 5.793274 4.972735 6.892852 6.217090 7.073960 34 H 7.003622 6.440632 8.236085 7.761940 8.569105 35 H 6.184230 4.662845 7.124714 5.846224 6.978720 36 H 7.651227 6.349721 8.708952 7.585306 8.679101 37 H 6.461397 5.534597 7.555049 6.775355 7.690679 38 H 6.962322 5.267863 7.825234 6.357890 7.561302 39 H 8.745057 6.945650 9.631572 8.025274 9.311011 40 H 11.157983 10.231112 12.393777 11.563096 12.578300 41 H 11.162394 9.422329 12.094469 10.502115 11.793589 42 H 9.288471 8.601755 10.444520 9.837325 10.692753 43 H 2.915977 4.304286 4.246652 5.302439 5.276821 44 H 9.947483 8.449333 10.720986 9.341949 10.443062 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399621 3.328942 0.000000 34 H 9.947817 2.561956 1.782522 0.000000 35 H 8.227300 3.061646 4.270108 4.699878 0.000000 36 H 9.963693 2.502274 4.748161 4.521658 1.777465 37 H 9.003278 2.488042 4.909277 4.831444 1.774747 38 H 8.741819 4.038729 2.568323 3.507204 3.450932 39 H 10.468003 4.301448 4.513824 4.670690 3.444670 40 H 13.943339 4.520776 6.127507 4.696193 6.453140 41 H 12.943787 5.786140 6.577152 6.217227 5.484373 42 H 12.001846 4.678411 3.636340 2.534593 6.707245 43 H 6.618870 5.166486 4.632379 5.207302 5.932831 44 H 11.474001 6.864978 4.778354 5.186517 7.124875 45 H 4.587330 6.825714 5.997496 7.007488 6.639651 46 H 4.600625 5.592875 4.469364 5.940866 3.822465 47 H 2.674411 8.950988 7.787419 9.076065 8.139434 48 H 2.673186 8.068167 6.702871 8.301873 6.074583 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801384 0.000000 39 H 3.096283 4.633119 2.389499 0.000000 40 H 4.974712 6.200474 5.988231 4.955803 0.000000 41 H 4.460773 6.230383 4.724364 2.501723 4.297704 42 H 6.205040 6.991434 4.582138 5.346086 4.212832 43 H 6.842649 5.654771 6.600749 8.272179 9.365794 44 H 7.148669 8.296919 3.767896 4.598418 6.605089 45 H 7.950916 6.661144 7.482253 9.248848 11.196942 46 H 5.533723 4.945330 4.346727 5.923819 9.469192 47 H 9.689199 8.460561 8.859438 10.691153 13.301588 48 H 7.840838 7.199083 6.450508 8.003921 11.903149 41 42 43 44 45 41 H 0.000000 42 H 6.127709 0.000000 43 H 10.431288 7.513827 0.000000 44 H 5.502441 4.168940 9.341231 0.000000 45 H 11.600561 9.311149 2.266873 10.393102 0.000000 46 H 8.400484 8.023828 4.774197 7.656085 4.295453 47 H 13.147588 11.272104 4.702547 11.668180 2.461195 48 H 10.446483 10.257082 6.322324 9.331788 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6299512152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000831 -0.000003033 -0.000001939 2 9 0.000000517 -0.000002427 -0.000000186 3 9 -0.000000430 0.000001258 0.000000613 4 8 -0.000000261 0.000001470 0.000000644 5 7 0.000000056 -0.000000997 0.000003192 6 7 0.000000237 -0.000000048 -0.000001627 7 7 -0.000000391 0.000000202 0.000004528 8 7 -0.000000441 -0.000001249 0.000005269 9 7 -0.000000582 0.000002691 -0.000001129 10 6 -0.000000286 0.000000018 0.000000356 11 6 0.000000167 -0.000000424 -0.000001626 12 6 0.000000077 -0.000001294 0.000001520 13 6 -0.000000201 0.000000246 0.000000330 14 6 -0.000000050 0.000001053 -0.000002694 15 6 0.000000274 -0.000001247 -0.000001633 16 6 0.000000281 -0.000000816 -0.000000011 17 6 -0.000000232 0.000001909 0.000000950 18 6 0.000000422 -0.000001139 -0.000001585 19 6 0.000000169 -0.000000622 0.000000304 20 6 -0.000000556 0.000002273 0.000000687 21 6 0.000000610 -0.000002397 0.000003812 22 6 0.000000653 -0.000002813 -0.000002054 23 6 -0.000000163 0.000000965 0.000000741 24 6 0.000000105 -0.000000274 -0.000001634 25 6 -0.000000095 0.000000237 0.000004888 26 6 0.000000295 -0.000001101 -0.000002041 27 6 -0.000000202 0.000001278 -0.000001002 28 6 0.000000190 -0.000000344 -0.000001831 29 6 -0.000000501 0.000002082 -0.000001064 30 6 -0.000000292 0.000001218 -0.000001276 31 6 -0.000000078 0.000002204 -0.000001374 32 1 0.000000415 -0.000001430 -0.000001881 33 1 0.000000195 -0.000001482 0.000001583 34 1 0.000000542 -0.000002564 0.000001006 35 1 -0.000000272 0.000001990 -0.000002414 36 1 -0.000000140 0.000001483 -0.000002683 37 1 0.000000114 0.000000633 -0.000004026 38 1 -0.000000418 0.000001496 0.000001853 39 1 -0.000000712 0.000002926 0.000000817 40 1 0.000000319 -0.000001610 0.000000087 41 1 -0.000000801 0.000003497 0.000000978 42 1 0.000000399 -0.000003129 0.000003458 43 1 0.000000861 -0.000003761 -0.000002102 44 1 -0.000000656 0.000001120 0.000006217 45 1 0.000000663 -0.000002355 -0.000002426 46 1 -0.000000333 0.000001930 -0.000000795 47 1 0.000000353 -0.000000965 -0.000002206 48 1 -0.000000650 0.000003344 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000090 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 61 DE= 5.91D-12 DEPred=-1.22D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00050 0.00241 0.00281 0.00443 0.00628 Eigenvalues --- 0.00855 0.00939 0.01340 0.01483 0.01512 Eigenvalues --- 0.01576 0.01837 0.01967 0.02091 0.02107 Eigenvalues --- 0.02149 0.02154 0.02187 0.02191 0.02198 Eigenvalues --- 0.02199 0.02208 0.02212 0.02234 0.02246 Eigenvalues --- 0.02273 0.02274 0.02284 0.02307 0.02393 Eigenvalues --- 0.02484 0.02508 0.02722 0.02829 0.04054 Eigenvalues --- 0.04892 0.05173 0.05284 0.05635 0.05707 Eigenvalues --- 0.05720 0.05821 0.06745 0.07160 0.07501 Eigenvalues --- 0.07824 0.08460 0.08853 0.09261 0.12405 Eigenvalues --- 0.14419 0.15083 0.15331 0.15940 0.15976 Eigenvalues --- 0.15994 0.16000 0.16004 0.16008 0.16014 Eigenvalues --- 0.16030 0.16044 0.16092 0.16283 0.17255 Eigenvalues --- 0.17558 0.19748 0.20323 0.21498 0.22036 Eigenvalues --- 0.22560 0.22763 0.23006 0.23643 0.24099 Eigenvalues --- 0.24241 0.24430 0.24917 0.24973 0.25065 Eigenvalues --- 0.25335 0.25968 0.26093 0.26869 0.27890 Eigenvalues --- 0.28434 0.28865 0.29648 0.30907 0.31671 Eigenvalues --- 0.32546 0.33730 0.34055 0.34139 0.34564 Eigenvalues --- 0.34572 0.34623 0.34897 0.34999 0.35265 Eigenvalues --- 0.35458 0.35487 0.35542 0.35610 0.35681 Eigenvalues --- 0.35702 0.35723 0.35925 0.36161 0.36457 Eigenvalues --- 0.37067 0.40149 0.41120 0.42030 0.42668 Eigenvalues --- 0.43130 0.43497 0.44251 0.45968 0.46232 Eigenvalues --- 0.46600 0.46895 0.47282 0.47532 0.47771 Eigenvalues --- 0.48375 0.49346 0.49742 0.50624 0.52359 Eigenvalues --- 0.52914 0.53457 0.55286 0.56551 0.60531 Eigenvalues --- 0.63537 0.65890 1.30071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.69009427D-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: 0.22871 0.77129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 -0.00000 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-0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.568565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550198 2.613110 2 9 0 -3.555647 -0.925072 1.740151 3 9 0 -6.938558 -0.986903 -1.491897 4 8 0 -0.783423 0.307298 -1.221387 5 7 0 -2.204373 2.004697 0.784800 6 7 0 1.569348 -1.036719 0.238606 7 7 0 -1.995116 2.742746 -0.324917 8 7 0 -3.830446 3.466167 0.764866 9 7 0 8.697236 0.779526 -1.731524 10 6 0 -1.506738 -0.179284 -0.116395 11 6 0 -0.867490 -1.537574 0.291261 12 6 0 -1.388234 0.834171 1.047360 13 6 0 -2.976243 -0.397448 -0.489808 14 6 0 -0.783589 -2.491020 -0.903361 15 6 0 0.498885 -1.349164 0.899717 16 6 0 -3.934665 -0.764751 0.452939 17 6 0 -3.420146 -0.237123 -1.803065 18 6 0 2.669327 -0.932456 1.066500 19 6 0 -5.270032 -0.968952 0.152473 20 6 0 -4.751846 -0.432979 -2.158340 21 6 0 -3.307324 2.438457 1.413080 22 6 0 2.416522 -1.173423 2.389560 23 6 0 -5.651657 -0.795630 -1.169341 24 6 0 3.974138 -0.574150 0.479256 25 6 0 -2.994036 3.608056 -0.292379 26 6 0 5.158277 -0.666213 1.223036 27 6 0 4.034639 -0.132358 -0.848748 28 6 0 6.375587 -0.316909 0.660467 29 6 0 5.247489 0.217956 -1.422720 30 6 0 6.421315 0.127340 -0.666641 31 6 0 7.682006 0.488582 -1.256392 32 1 0 -1.519267 -1.969132 1.058042 33 1 0 -0.343987 1.144548 1.132566 34 1 0 -1.719510 0.407357 1.993886 35 1 0 -0.125529 -2.073252 -1.665986 36 1 0 -1.773739 -2.651098 -1.336020 37 1 0 -0.383463 -3.455163 -0.582694 38 1 0 -1.026872 1.242040 -1.341385 39 1 0 -2.694938 0.040123 -2.559027 40 1 0 -5.980309 -1.249814 0.919822 41 1 0 -5.093300 -0.309538 -3.178880 42 1 0 -3.675457 1.985348 2.323097 43 1 0 3.095859 -1.143119 3.228503 44 1 0 -3.115526 4.364848 -1.053960 45 1 0 5.135486 -1.024416 2.246416 46 1 0 3.117856 -0.065250 -1.422383 47 1 0 7.289724 -0.391355 1.238463 48 1 0 5.291202 0.562019 -2.449952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445422 0.000000 3 F 8.741160 4.679107 0.000000 4 O 4.531019 4.239654 6.295540 0.000000 5 N 4.975601 3.364846 6.045290 2.987482 0.000000 6 N 2.561240 5.341598 8.682256 3.077904 4.877449 7 N 5.885737 4.489170 6.301567 2.864134 1.349064 8 N 7.045228 4.506625 5.880746 4.817469 2.186414 9 N 9.345178 12.848786 15.737081 9.506110 11.255132 10 C 3.802548 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569846 2.876209 6.369477 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826785 14 C 3.953190 4.138194 6.363363 2.816332 5.007993 15 C 1.744521 4.162380 7.820909 2.981151 4.309199 16 C 5.225503 1.351396 3.585403 3.725988 3.282360 17 C 6.219728 3.611926 3.610847 2.754460 3.633305 18 C 2.534987 6.261322 9.942827 4.323529 5.697295 19 C 6.536949 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144185 4.592816 21 C 5.820448 3.388506 5.775625 4.225202 1.341412 22 C 1.715252 6.012504 10.130055 5.046892 5.833384 23 C 7.480780 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642686 11.096969 5.128696 6.702074 25 C 7.009168 4.999583 6.173471 4.079813 2.086778 26 C 4.698377 8.733091 12.401900 6.498210 7.844388 27 C 4.972930 8.058736 11.025196 4.852410 6.794171 28 C 6.073655 10.008246 13.503630 7.428488 8.889377 29 C 6.290338 9.423665 12.245661 6.034933 7.974699 30 C 6.755901 10.316975 13.431634 7.228304 8.946153 31 C 8.189584 11.715909 14.696714 8.467442 10.208112 32 H 2.789340 2.387923 6.069241 3.304451 4.041702 33 H 3.266251 3.868753 7.410753 2.536767 2.078902 34 H 3.217812 2.282794 6.429083 3.350262 2.061184 35 H 4.400586 4.968480 6.901291 2.509485 5.192072 36 H 4.818520 3.951859 5.428553 3.121855 5.134175 37 H 3.891704 4.675437 7.063160 3.837188 5.915727 38 H 5.159551 4.537283 6.319721 0.973349 2.547316 39 H 6.419035 4.489471 4.494647 2.348309 3.909141 40 H 6.954455 2.580191 2.608400 5.832409 4.986759 41 H 8.326223 5.190388 2.590311 4.773605 5.423315 42 H 5.678131 2.970644 5.834063 4.872688 2.128573 43 H 2.451377 6.819476 11.090360 6.078985 6.631205 44 H 7.964962 5.998668 6.591555 4.682996 3.127547 45 H 4.424012 8.706432 12.639578 6.988033 8.073746 46 H 4.904939 7.434820 10.098798 3.924177 6.122292 47 H 6.774502 10.870078 14.500122 8.468452 9.802283 48 H 7.116495 9.901269 12.364629 6.202848 8.290270 6 7 8 9 10 6 N 0.000000 7 N 5.225640 0.000000 8 N 7.050582 2.253753 0.000000 9 N 7.614916 10.961713 13.053460 0.000000 10 C 3.213024 2.969891 4.411978 10.375405 0.000000 11 C 2.488333 4.469043 5.834452 10.047118 1.555562 12 C 3.591880 2.427778 3.601611 10.461447 1.547727 13 C 4.647758 3.294028 4.151071 11.798188 1.531822 14 C 2.992556 5.403212 6.895970 10.063218 2.546839 15 C 1.296372 4.946058 6.476782 8.869482 2.534487 16 C 5.514894 4.082823 4.243681 12.912071 2.561590 17 C 5.450029 3.618736 4.525149 12.160166 2.551339 18 C 1.380665 6.099194 7.854038 6.862616 4.405227 19 C 6.840258 4.972894 4.702947 14.201802 3.854640 20 C 6.787293 4.587617 4.959582 13.510371 3.842477 21 C 6.102309 2.198889 1.322884 12.519986 3.526184 22 C 2.315814 6.493636 7.949216 7.761747 4.760261 23 C 7.360933 5.157853 5.022039 14.446033 4.320756 24 C 2.460670 6.876080 8.793023 5.387731 5.527270 25 C 6.533020 1.321992 1.355537 12.114354 4.072710 26 C 3.739892 8.073920 9.903718 4.831544 6.815688 27 C 2.842160 6.700639 8.798449 4.832249 5.589759 28 C 4.878118 8.966668 10.885113 3.509109 7.921711 29 C 4.226457 7.748229 9.886623 3.508771 6.890853 30 C 5.071104 8.820059 10.876378 2.595985 7.953038 31 C 6.475041 9.979759 12.061843 1.158054 9.283246 32 H 3.328725 4.933639 5.913542 10.941377 2.140798 33 H 3.036106 2.721161 4.204821 9.491046 2.159728 34 H 3.997868 3.302551 3.914442 11.069136 2.200615 35 H 2.752177 5.337383 7.093703 9.272746 2.809998 36 H 4.032605 5.492257 6.787098 11.025739 2.769232 37 H 3.215101 6.409208 7.848721 10.085211 3.494362 38 H 3.798615 2.054951 4.152477 9.742915 1.936758 39 H 5.212530 3.575636 4.906671 11.446096 2.725144 40 H 7.583323 5.776822 5.185209 15.052514 4.715148 41 H 7.523222 5.201950 5.603916 13.908982 4.717967 42 H 6.402029 3.226326 2.155210 13.075836 3.916644 43 H 3.358726 7.324258 8.676907 7.724886 5.770720 44 H 7.266065 2.101914 2.151016 12.363453 4.910841 45 H 4.092530 8.464558 10.136482 5.635981 7.100441 46 H 2.469922 5.935634 8.095299 5.651433 4.806815 47 H 5.842852 9.923457 11.779769 3.488965 8.902716 48 H 4.861739 7.896947 10.098198 3.487766 7.225441 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507547 2.889631 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840421 4.494164 17 C 3.548722 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425510 5.880544 4.269907 2.216367 19 C 4.441281 4.372692 2.449614 4.853829 5.829523 20 C 4.723230 4.816230 2.436807 4.643013 6.145021 21 C 4.797926 2.527923 3.431174 6.002907 5.394149 22 C 3.914102 4.506451 6.162371 4.777039 2.434717 23 C 5.056886 5.074130 2.788933 5.161703 6.512800 24 C 4.940129 5.573252 7.019836 5.312436 3.585361 25 C 5.598244 3.473894 4.010406 6.515989 6.180261 26 C 6.159330 6.718543 8.317241 6.569419 4.720264 27 C 5.225430 5.825543 7.025069 5.364848 4.127869 28 C 7.354488 7.858218 9.422651 7.643698 5.971467 29 C 6.588822 7.107308 8.299326 6.631906 5.513512 30 C 7.537651 8.026610 9.413861 7.669582 6.301485 31 C 8.921570 9.364612 10.722452 8.981590 7.721615 32 H 1.094993 2.806384 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189941 2.642584 34 H 2.721696 1.089874 2.897555 4.203639 3.033784 35 H 2.160619 4.172503 3.509742 1.090490 2.738071 36 H 2.170086 4.239838 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722373 38 H 3.227567 2.450111 2.685731 3.766535 3.750308 39 H 3.735350 3.917144 2.133605 3.577872 4.908517 40 H 5.159343 5.044444 3.426075 5.645396 6.479987 41 H 5.604233 5.735564 3.423561 5.339519 6.999165 42 H 4.942066 2.860788 3.752206 6.229833 5.529025 43 H 4.948849 5.364154 7.159070 5.825740 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037809 45 H 6.334168 6.888469 8.583715 6.863489 4.839125 46 H 4.581189 5.216650 6.173986 4.623312 3.728216 47 H 8.291631 8.766150 10.410430 8.612455 6.866414 48 H 7.060596 7.544542 8.550637 6.972523 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634553 6.767538 0.000000 19 C 1.383902 2.789585 7.991884 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402348 4.185098 6.870483 4.129381 4.804875 22 C 6.652449 7.247169 1.368381 8.008088 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911142 7.745838 1.475048 9.258365 9.116997 25 C 4.534504 4.153209 7.384882 5.130989 4.785569 26 C 9.126026 9.106632 2.508039 10.487487 10.473712 27 C 8.099637 7.516350 2.484433 9.395704 8.888629 28 C 10.322060 10.101077 3.778905 11.674916 11.479500 29 C 9.423150 8.687902 3.763852 10.700852 10.047465 30 C 10.454454 9.913559 4.266656 11.771168 11.286215 31 C 11.808459 11.139267 5.704571 13.109714 12.500538 32 H 2.766014 3.846964 4.314984 3.986058 4.811907 33 H 4.123140 4.470984 3.660378 5.449164 5.722576 34 H 2.941984 4.210031 4.681563 4.229804 5.209819 35 H 4.550993 3.774210 4.071746 5.567063 4.933124 36 H 3.380574 2.959065 5.335417 4.155634 3.803338 37 H 4.574045 4.589829 4.289921 5.531751 5.540670 38 H 3.962584 2.851110 4.918153 5.012435 4.165157 39 H 3.355098 1.083637 6.547190 3.873186 2.148312 40 H 2.153584 3.872220 8.656699 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335825 4.693589 7.095696 3.997770 5.204825 43 H 7.568036 8.282259 2.213722 8.915179 9.545095 44 H 5.408745 4.672482 8.125411 5.877653 5.188096 45 H 9.249412 9.498261 2.735434 10.614259 10.840250 46 H 7.331042 6.551330 2.673530 8.582162 7.912589 47 H 11.258036 11.134451 4.655151 12.619844 12.511571 48 H 9.762362 8.771811 4.633909 10.984359 10.096428 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756481 8.826324 0.000000 24 C 7.935207 2.536643 9.768461 0.000000 25 C 2.091578 7.702563 5.217706 8.163438 0.000000 26 C 9.018953 3.022460 11.072258 1.401382 9.328777 27 C 8.101197 3.766798 9.714270 1.400870 7.981386 28 C 10.095407 4.404269 12.175055 2.421977 10.203093 29 C 9.282091 4.948110 10.949106 2.422059 8.982939 30 C 10.213370 5.202953 12.118631 2.791746 10.045114 31 C 11.475778 6.616688 13.395646 4.229677 11.164153 32 H 4.769701 4.230428 4.838904 5.697232 5.924830 33 H 3.245652 3.817516 6.102002 4.693286 3.888715 34 H 2.642699 4.445467 5.187963 5.972862 4.134719 35 H 6.321392 4.870233 5.693598 4.863809 6.510944 36 H 5.984397 5.798428 4.302184 6.375503 6.461836 37 H 6.875088 4.677665 5.930526 5.330727 7.535810 38 H 3.770803 5.622400 5.056711 5.623467 3.250874 39 H 4.680241 7.217218 3.372224 7.354255 4.237606 40 H 4.581647 8.524830 2.163075 9.987073 5.829764 41 H 5.641567 9.388889 2.141564 9.781125 5.299655 42 H 1.081186 6.862540 4.882246 8.274484 3.152496 43 H 7.558055 1.079927 9.796979 2.941676 8.488645 44 H 3.135929 8.551832 5.751157 8.775408 1.080509 45 H 9.163350 2.726804 11.317340 2.162018 9.695072 46 H 7.455960 4.031232 8.803512 2.146726 7.219786 47 H 10.969766 5.068013 13.169673 3.406306 11.139771 48 H 9.611383 5.890367 11.100870 3.406729 9.087279 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805469 6.152679 8.075681 7.531701 8.391815 33 H 5.793268 4.972772 6.892852 6.217126 7.073978 34 H 7.003622 6.440660 8.236089 7.761968 8.569122 35 H 6.184240 4.662826 7.124720 5.846207 6.978715 36 H 7.651235 6.349705 8.708957 7.585291 8.679096 37 H 6.461408 5.534568 7.555055 6.775327 7.690668 38 H 6.962310 5.267880 7.825225 6.357906 7.561305 39 H 8.745051 6.945648 9.631565 8.025270 9.311005 40 H 11.157985 10.231116 12.393779 11.563101 12.578303 41 H 11.162389 9.422324 12.094462 10.502107 11.793582 42 H 9.288476 8.601795 10.444531 9.837367 10.692780 43 H 2.915974 4.304291 4.246652 5.302444 5.276824 44 H 9.947468 8.449369 10.720977 9.341987 10.443076 45 H 1.084498 3.404067 2.133929 3.875383 3.386119 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399641 3.328940 0.000000 34 H 9.947834 2.561953 1.782522 0.000000 35 H 8.227294 3.061646 4.270112 4.699879 0.000000 36 H 9.963687 2.502273 4.748162 4.521656 1.777465 37 H 9.003265 2.488042 4.909279 4.831444 1.774747 38 H 8.741824 4.038729 2.568321 3.507204 3.450934 39 H 10.467997 4.301453 4.513822 4.670690 3.444668 40 H 13.943342 4.520777 6.127508 4.696194 6.453131 41 H 12.943778 5.786145 6.577151 6.217227 5.484367 42 H 12.001876 4.678401 3.636345 2.534594 6.707236 43 H 6.618873 5.166486 4.632376 5.207305 5.932833 44 H 11.474020 6.864977 4.778354 5.186518 7.124872 45 H 4.587330 6.825720 5.997474 7.007476 6.639671 46 H 4.600625 5.592869 4.469422 5.940906 3.822428 47 H 2.674412 8.950991 7.787410 9.076062 8.139446 48 H 2.673186 8.068162 6.702919 8.301909 6.074556 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964135 4.801385 0.000000 39 H 3.096292 4.633123 2.389498 0.000000 40 H 4.974701 6.200468 5.988232 4.955803 0.000000 41 H 4.460776 6.230385 4.724364 2.501723 4.297704 42 H 6.205023 6.991424 4.582133 5.346069 4.212813 43 H 6.842650 5.654772 6.600740 8.272176 9.365800 44 H 7.148668 8.296917 3.767894 4.598410 6.605090 45 H 7.950934 6.661171 7.482232 9.248842 11.196944 46 H 5.533694 4.945282 4.346762 5.923820 9.469198 47 H 9.689209 8.460575 8.859422 10.691145 13.301589 48 H 7.840814 7.199043 6.450535 8.003918 11.903154 41 42 43 44 45 41 H 0.000000 42 H 6.127686 0.000000 43 H 10.431286 7.513839 0.000000 44 H 5.502432 4.168940 9.341225 0.000000 45 H 11.600558 9.311138 2.266862 10.393068 0.000000 46 H 8.400478 8.023882 4.774204 7.656145 4.295454 47 H 13.147581 11.272105 4.702543 11.668158 2.461194 48 H 10.446474 10.257136 6.322332 9.331848 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300420728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2825 2627. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000710 -0.000003081 -0.000001989 2 9 0.000000521 -0.000002418 -0.000000119 3 9 -0.000000326 0.000001275 0.000000666 4 8 -0.000000296 0.000001385 0.000000644 5 7 0.000000072 -0.000001144 0.000003122 6 7 0.000000121 -0.000000162 -0.000001491 7 7 -0.000000408 0.000000261 0.000003890 8 7 -0.000000079 -0.000001280 0.000005287 9 7 -0.000000541 0.000002739 -0.000001134 10 6 0.000000001 0.000000024 0.000000289 11 6 0.000000261 -0.000000479 -0.000001529 12 6 0.000000228 -0.000001455 0.000001473 13 6 -0.000000075 0.000000352 0.000000354 14 6 -0.000000052 0.000001042 -0.000002721 15 6 0.000000341 -0.000001115 -0.000001703 16 6 0.000000181 -0.000000881 0.000000255 17 6 -0.000000478 0.000001921 0.000000632 18 6 0.000000376 -0.000001083 -0.000001748 19 6 0.000000031 -0.000000602 0.000000209 20 6 -0.000000540 0.000002245 0.000000788 21 6 0.000000148 -0.000001949 0.000003970 22 6 0.000000718 -0.000002804 -0.000001985 23 6 -0.000000176 0.000000998 0.000000574 24 6 0.000000166 -0.000000314 -0.000001592 25 6 -0.000000220 0.000000110 0.000005284 26 6 0.000000313 -0.000001122 -0.000002066 27 6 -0.000000199 0.000001316 -0.000001041 28 6 0.000000164 -0.000000380 -0.000001860 29 6 -0.000000451 0.000002123 -0.000000984 30 6 -0.000000245 0.000001253 -0.000001335 31 6 -0.000000216 0.000002140 -0.000001322 32 1 0.000000396 -0.000001445 -0.000001898 33 1 0.000000208 -0.000001429 0.000001603 34 1 0.000000461 -0.000002594 0.000001057 35 1 -0.000000271 0.000002001 -0.000002406 36 1 -0.000000155 0.000001477 -0.000002692 37 1 0.000000105 0.000000661 -0.000004028 38 1 -0.000000448 0.000001544 0.000001899 39 1 -0.000000655 0.000002901 0.000000846 40 1 0.000000337 -0.000001595 0.000000116 41 1 -0.000000774 0.000003477 0.000001038 42 1 0.000000435 -0.000003145 0.000003490 43 1 0.000000919 -0.000003749 -0.000002072 44 1 -0.000000619 0.000001032 0.000006242 45 1 0.000000658 -0.000002406 -0.000002451 46 1 -0.000000347 0.000001966 -0.000000774 47 1 0.000000360 -0.000001000 -0.000002226 48 1 -0.000000661 0.000003389 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000028 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= -2.36D-11 DEPred=-4.57D-11 R= 5.18D-01 Trust test= 5.18D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00090 0.00243 0.00345 0.00452 0.00572 Eigenvalues --- 0.00813 0.00915 0.01256 0.01464 0.01489 Eigenvalues --- 0.01570 0.01835 0.01953 0.02093 0.02105 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02196 Eigenvalues --- 0.02200 0.02208 0.02212 0.02233 0.02241 Eigenvalues --- 0.02272 0.02273 0.02283 0.02304 0.02410 Eigenvalues --- 0.02463 0.02505 0.02676 0.02807 0.04053 Eigenvalues --- 0.04874 0.05122 0.05276 0.05636 0.05694 Eigenvalues --- 0.05716 0.05821 0.06722 0.07019 0.07060 Eigenvalues --- 0.07733 0.08410 0.08779 0.09223 0.12032 Eigenvalues --- 0.13678 0.14903 0.15243 0.15949 0.15979 Eigenvalues --- 0.15994 0.16000 0.16004 0.16009 0.16014 Eigenvalues --- 0.16028 0.16036 0.16091 0.16278 0.17258 Eigenvalues --- 0.17466 0.19242 0.20266 0.20938 0.22033 Eigenvalues --- 0.22439 0.22766 0.23030 0.23671 0.24043 Eigenvalues --- 0.24246 0.24436 0.24902 0.24959 0.25052 Eigenvalues --- 0.25343 0.25960 0.26090 0.26877 0.27904 Eigenvalues --- 0.28042 0.28883 0.29596 0.30955 0.31382 Eigenvalues --- 0.32495 0.33653 0.34081 0.34144 0.34546 Eigenvalues --- 0.34573 0.34640 0.34879 0.35001 0.35170 Eigenvalues --- 0.35444 0.35486 0.35515 0.35610 0.35667 Eigenvalues --- 0.35697 0.35730 0.35929 0.36158 0.36481 Eigenvalues --- 0.36959 0.40089 0.40692 0.42021 0.42355 Eigenvalues --- 0.42837 0.43416 0.44224 0.45808 0.46082 Eigenvalues --- 0.46537 0.46769 0.47282 0.47517 0.47685 Eigenvalues --- 0.48222 0.49033 0.49688 0.50366 0.52344 Eigenvalues --- 0.52913 0.53335 0.55213 0.56526 0.60362 Eigenvalues --- 0.63521 0.65792 1.30141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.80538155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72604 0.27396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 -0.00000 1.95010 A7 1.79327 0.00000 -0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 0.00000 0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 -0.00000 0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 -0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 -0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 -0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 -0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 -0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 -0.00000 -0.00000 0.00000 0.00000 2.06351 A44 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 -0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 -0.00000 0.00000 2.07644 A47 2.20326 -0.00000 -0.00000 0.00000 -0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 -0.00000 -0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 0.00000 -0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 -0.00000 0.00000 0.00000 2.09171 A54 1.92501 -0.00000 -0.00000 0.00000 0.00000 1.92501 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0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 0.00000 0.00264 D122 3.14111 0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.469942D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758163 -1.550191 2.613113 2 9 0 -3.555646 -0.925073 1.740152 3 9 0 -6.938556 -0.986907 -1.491897 4 8 0 -0.783422 0.307299 -1.221385 5 7 0 -2.204375 2.004699 0.784798 6 7 0 1.569348 -1.036716 0.238608 7 7 0 -1.995115 2.742748 -0.324918 8 7 0 -3.830454 3.466162 0.764855 9 7 0 8.697237 0.779522 -1.731527 10 6 0 -1.506738 -0.179282 -0.116393 11 6 0 -0.867489 -1.537571 0.291265 12 6 0 -1.388235 0.834174 1.047361 13 6 0 -2.976243 -0.397448 -0.489807 14 6 0 -0.783588 -2.491020 -0.903356 15 6 0 0.498886 -1.349160 0.899720 16 6 0 -3.934664 -0.764752 0.452940 17 6 0 -3.420145 -0.237124 -1.803064 18 6 0 2.669329 -0.932453 1.066501 19 6 0 -5.270031 -0.968954 0.152474 20 6 0 -4.751845 -0.432981 -2.158339 21 6 0 -3.307332 2.438455 1.413072 22 6 0 2.416524 -1.173420 2.389562 23 6 0 -5.651655 -0.795633 -1.169340 24 6 0 3.974139 -0.574150 0.479257 25 6 0 -2.994038 3.608055 -0.292385 26 6 0 5.158281 -0.666229 1.223031 27 6 0 4.034638 -0.132342 -0.848743 28 6 0 6.375591 -0.316926 0.660461 29 6 0 5.247487 0.217971 -1.422716 30 6 0 6.421316 0.127338 -0.666642 31 6 0 7.682008 0.488579 -1.256394 32 1 0 -1.519265 -1.969129 1.058047 33 1 0 -0.343989 1.144552 1.132568 34 1 0 -1.719512 0.407361 1.993887 35 1 0 -0.125530 -2.073252 -1.665983 36 1 0 -1.773740 -2.651100 -1.336014 37 1 0 -0.383461 -3.455161 -0.582689 38 1 0 -1.026871 1.242040 -1.341384 39 1 0 -2.694938 0.040122 -2.559026 40 1 0 -5.980308 -1.249816 0.919822 41 1 0 -5.093298 -0.309540 -3.178880 42 1 0 -3.675468 1.985345 2.323088 43 1 0 3.095861 -1.143116 3.228503 44 1 0 -3.115527 4.364847 -1.053967 45 1 0 5.135491 -1.024445 2.246406 46 1 0 3.117853 -0.065222 -1.422374 47 1 0 7.289729 -0.391385 1.238453 48 1 0 5.291199 0.562046 -2.449944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445423 0.000000 3 F 8.741160 4.679107 0.000000 4 O 4.531018 4.239654 6.295540 0.000000 5 N 4.975601 3.364847 6.045289 2.987482 0.000000 6 N 2.561240 5.341598 8.682256 3.077902 4.877450 7 N 5.885736 4.489173 6.301570 2.864134 1.349064 8 N 7.045230 4.506625 5.880736 4.817465 2.186414 9 N 9.345178 12.848788 15.737082 9.506111 11.255137 10 C 3.802547 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351438 2.387200 3.818183 12 C 3.569846 2.876209 6.369477 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826784 14 C 3.953190 4.138192 6.363361 2.816333 5.007993 15 C 1.744521 4.162380 7.820909 2.981150 4.309199 16 C 5.225504 1.351396 3.585403 3.725988 3.282361 17 C 6.219728 3.611926 3.610847 2.754461 3.633304 18 C 2.534987 6.261323 9.942828 4.323528 5.697298 19 C 6.536949 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144186 4.592815 21 C 5.820450 3.388504 5.775617 4.225199 1.341412 22 C 1.715252 6.012506 10.130056 5.046892 5.833388 23 C 7.480781 3.588196 1.340426 4.991880 4.852243 24 C 3.981017 7.642687 11.096969 5.128696 6.702078 25 C 7.009168 4.999585 6.173470 4.079811 2.086778 26 C 4.698378 8.733094 12.401901 6.498212 7.844400 27 C 4.972930 8.058735 11.025195 4.852407 6.794166 28 C 6.073655 10.008249 13.503631 7.428490 8.889388 29 C 6.290337 9.423664 12.245660 6.034930 7.974696 30 C 6.755901 10.316977 13.431634 7.228304 8.946157 31 C 8.189584 11.715911 14.696714 8.467443 10.208117 32 H 2.789340 2.387921 6.069241 3.304451 4.041701 33 H 3.266250 3.868752 7.410753 2.536768 2.078902 34 H 3.217814 2.282794 6.429082 3.350262 2.061184 35 H 4.400587 4.968477 6.901288 2.509484 5.192072 36 H 4.818519 3.951855 5.428551 3.121857 5.134175 37 H 3.891704 4.675435 7.063159 3.837187 5.915727 38 H 5.159549 4.537284 6.319722 0.973349 2.547315 39 H 6.419036 4.489471 4.494647 2.348310 3.909140 40 H 6.954456 2.580191 2.608400 5.832409 4.986760 41 H 8.326223 5.190388 2.590311 4.773605 5.423313 42 H 5.678134 2.970640 5.834050 4.872684 2.128573 43 H 2.451377 6.819479 11.090362 6.078984 6.631210 44 H 7.964962 5.998671 6.591555 4.682995 3.127547 45 H 4.424012 8.706437 12.639579 6.988036 8.073763 46 H 4.904938 7.434817 10.098797 3.924171 6.122278 47 H 6.774502 10.870083 14.500123 8.468455 9.802298 48 H 7.116495 9.901267 12.364628 6.202844 8.290261 6 7 8 9 10 6 N 0.000000 7 N 5.225639 0.000000 8 N 7.050583 2.253753 0.000000 9 N 7.614916 10.961715 13.053467 0.000000 10 C 3.213024 2.969891 4.411975 10.375407 0.000000 11 C 2.488333 4.469044 5.834450 10.047118 1.555562 12 C 3.591881 2.427778 3.601611 10.461451 1.547727 13 C 4.647757 3.294030 4.151065 11.798189 1.531822 14 C 2.992556 5.403213 6.895965 10.063218 2.546838 15 C 1.296372 4.946058 6.476782 8.869482 2.534487 16 C 5.514894 4.082826 4.243676 12.912072 2.561590 17 C 5.450029 3.618738 4.525140 12.160166 2.551339 18 C 1.380665 6.099195 7.854042 6.862616 4.405228 19 C 6.840258 4.972898 4.702941 14.201803 3.854640 20 C 6.787292 4.587619 4.959571 13.510372 3.842477 21 C 6.102310 2.198889 1.322884 12.519993 3.526181 22 C 2.315814 6.493638 7.949222 7.761747 4.760262 23 C 7.360933 5.157856 5.022030 14.446034 4.320756 24 C 2.460670 6.876081 8.793029 5.387731 5.527271 25 C 6.533020 1.321992 1.355538 12.114357 4.072709 26 C 3.739891 8.073930 9.903733 4.831544 6.815691 27 C 2.842161 6.700631 8.798444 4.832249 5.589757 28 C 4.878117 8.966677 10.885128 3.509109 7.921714 29 C 4.226458 7.748223 9.886619 3.508771 6.890852 30 C 5.071104 8.820060 10.876384 2.595985 7.953039 31 C 6.475041 9.979761 12.061850 1.158054 9.283247 32 H 3.328725 4.933640 5.913539 10.941377 2.140798 33 H 3.036108 2.721160 4.204822 9.491051 2.159728 34 H 3.997870 3.302551 3.914442 11.069141 2.200615 35 H 2.752178 5.337383 7.093698 9.272747 2.809997 36 H 4.032605 5.492260 6.787092 11.025740 2.769232 37 H 3.215100 6.409208 7.848717 10.085209 3.494362 38 H 3.798613 2.054951 4.152474 9.742916 1.936758 39 H 5.212530 3.575636 4.906662 11.446096 2.725145 40 H 7.583322 5.776825 5.185204 15.052515 4.715148 41 H 7.523222 5.201952 5.603905 13.908981 4.717967 42 H 6.402031 3.226326 2.155210 13.075845 3.916640 43 H 3.358726 7.324260 8.676915 7.724885 5.770721 44 H 7.266064 2.101914 2.151016 12.363456 4.910841 45 H 4.092527 8.464573 10.136504 5.635981 7.100445 46 H 2.469925 5.935617 8.095283 5.651433 4.806811 47 H 5.842850 9.923470 11.779790 3.488965 8.902720 48 H 4.861741 7.896934 10.098187 3.487767 7.225439 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059706 0.000000 15 C 1.507547 2.889632 3.861743 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840419 4.494164 17 C 3.548723 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425513 5.880544 4.269907 2.216367 19 C 4.441280 4.372692 2.449614 4.853827 5.829523 20 C 4.723230 4.816229 2.436807 4.643012 6.145021 21 C 4.797924 2.527923 3.431168 6.002903 5.394150 22 C 3.914102 4.506454 6.162372 4.777038 2.434717 23 C 5.056886 5.074129 2.788933 5.161702 6.512800 24 C 4.940129 5.573255 7.019837 5.312436 3.585361 25 C 5.598244 3.473894 4.010405 6.515987 6.180260 26 C 6.159328 6.718552 8.317243 6.569413 4.720263 27 C 5.225432 5.825540 7.025067 5.364853 4.127870 28 C 7.354487 7.858226 9.422653 7.643694 5.971466 29 C 6.588823 7.107306 8.299325 6.631911 5.513513 30 C 7.537651 8.026613 9.413862 7.669582 6.301485 31 C 8.921571 9.364616 10.722453 8.981590 7.721615 32 H 1.094993 2.806384 2.643637 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189942 2.642585 34 H 2.721696 1.089874 2.897555 4.203639 3.033786 35 H 2.160619 4.172504 3.509740 1.090490 2.738071 36 H 2.170086 4.239838 2.690915 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766536 3.750307 39 H 3.735351 3.917144 2.133605 3.577874 4.908517 40 H 5.159342 5.044444 3.426075 5.645393 6.479987 41 H 5.604233 5.735563 3.423560 5.339519 6.999165 42 H 4.942063 2.860787 3.752198 6.229827 5.529026 43 H 4.948849 5.364157 7.159071 5.825739 3.494276 44 H 6.457698 4.456991 4.797617 7.243171 7.037809 45 H 6.334165 6.888482 8.583718 6.863479 4.839123 46 H 4.581192 5.216640 6.173982 4.623323 3.728217 47 H 8.291629 8.766161 10.410432 8.612448 6.866413 48 H 7.060598 7.544537 8.550635 6.972530 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634554 6.767538 0.000000 19 C 1.383902 2.789585 7.991884 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402343 4.185090 6.870488 4.129375 4.804867 22 C 6.652451 7.247169 1.368380 8.008089 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911143 7.745838 1.475048 9.258366 9.116997 25 C 4.534504 4.153206 7.384884 5.130990 4.785566 26 C 9.126028 9.106633 2.508039 10.487489 10.473713 27 C 8.099636 7.516349 2.484433 9.395703 8.888628 28 C 10.322062 10.101077 3.778905 11.674918 11.479500 29 C 9.423149 8.687901 3.763852 10.700851 10.047464 30 C 10.454455 9.913559 4.266656 11.771169 11.286215 31 C 11.808460 11.139268 5.704570 13.109715 12.500539 32 H 2.766013 3.846965 4.314984 3.986058 4.811908 33 H 4.123140 4.470984 3.660382 5.449164 5.722576 34 H 2.941983 4.210030 4.681567 4.229803 5.209818 35 H 4.550990 3.774208 4.071747 5.567059 4.933122 36 H 3.380571 2.959065 5.335417 4.155631 3.803338 37 H 4.574044 4.589829 4.289919 5.531750 5.540670 38 H 3.962585 2.851111 4.918153 5.012436 4.165158 39 H 3.355098 1.083637 6.547190 3.873186 2.148312 40 H 2.153584 3.872220 8.656700 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335816 4.693579 7.095703 3.997759 5.204813 43 H 7.568038 8.282260 2.213722 8.915181 9.545096 44 H 5.408747 4.672480 8.125413 5.877654 5.188095 45 H 9.249415 9.498263 2.735434 10.614261 10.840250 46 H 7.331040 6.551327 2.673530 8.582160 7.912587 47 H 11.258039 11.134452 4.655150 12.619846 12.511572 48 H 9.762360 8.771809 4.633909 10.984358 10.096427 21 22 23 24 25 21 C 0.000000 22 C 6.838253 0.000000 23 C 4.756473 8.826325 0.000000 24 C 7.935213 2.536643 9.768461 0.000000 25 C 2.091578 7.702566 5.217705 8.163440 0.000000 26 C 9.018967 3.022461 11.072258 1.401382 9.328789 27 C 8.101193 3.766797 9.714269 1.400870 7.981378 28 C 10.095421 4.404269 12.175056 2.421977 10.203105 29 C 9.282089 4.948109 10.949105 2.422059 8.982932 30 C 10.213377 5.202953 12.118632 2.791746 10.045117 31 C 11.475785 6.616688 13.395647 4.229677 11.164157 32 H 4.769698 4.230428 4.838904 5.697232 5.924829 33 H 3.245654 3.817520 6.102002 4.693290 3.888715 34 H 2.642700 4.445472 5.187962 5.972866 4.134719 35 H 6.321388 4.870234 5.693595 4.863810 6.510942 36 H 5.984392 5.798427 4.302182 6.375502 6.461835 37 H 6.875085 4.677662 5.930525 5.330725 7.535809 38 H 3.770801 5.622399 5.056712 5.623467 3.250873 39 H 4.680234 7.217218 3.372224 7.354255 4.237601 40 H 4.581642 8.524832 2.163075 9.987073 5.829765 41 H 5.641558 9.388890 2.141564 9.781124 5.299651 42 H 1.081186 6.862549 4.882234 8.274491 3.152496 43 H 7.558064 1.079927 9.796980 2.941675 8.488649 44 H 3.135930 8.551835 5.751157 8.775410 1.080509 45 H 9.163372 2.726806 11.317341 2.162018 9.695090 46 H 7.455947 4.031231 8.803511 2.146726 7.219768 47 H 10.969785 5.068014 13.169674 3.406306 11.139787 48 H 9.611375 5.890366 11.100869 3.406729 9.087265 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805468 6.152681 8.075680 7.531702 8.391815 33 H 5.793279 4.972768 6.892862 6.217124 7.073983 34 H 7.003631 6.440658 8.236098 7.761967 8.569126 35 H 6.184236 4.662833 7.124717 5.846212 6.978716 36 H 7.651230 6.349711 8.708953 7.585296 8.679097 37 H 6.461398 5.534574 7.555046 6.775332 7.690666 38 H 6.962314 5.267874 7.825229 6.357901 7.561305 39 H 8.745051 6.945646 9.631566 8.025269 9.311005 40 H 11.157987 10.231115 12.393780 11.563100 12.578303 41 H 11.162389 9.422323 12.094462 10.502106 11.793581 42 H 9.288492 8.601793 10.444547 9.837367 10.692788 43 H 2.915976 4.304289 4.246652 5.302442 5.276823 44 H 9.947479 8.449360 10.720988 9.341979 10.443079 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399646 3.328939 0.000000 34 H 9.947839 2.561952 1.782522 0.000000 35 H 8.227295 3.061646 4.270114 4.699880 0.000000 36 H 9.963688 2.502273 4.748163 4.521655 1.777465 37 H 9.003263 2.488043 4.909279 4.831444 1.774747 38 H 8.741824 4.038729 2.568321 3.507204 3.450933 39 H 10.467997 4.301455 4.513822 4.670689 3.444667 40 H 13.943343 4.520777 6.127508 4.696193 6.453128 41 H 12.943778 5.786147 6.577150 6.217226 5.484365 42 H 12.001885 4.678397 3.636347 2.534594 6.707231 43 H 6.618872 5.166485 4.632379 5.207310 5.932833 44 H 11.474022 6.864977 4.778354 5.186518 7.124869 45 H 4.587330 6.825717 5.997490 7.007489 6.639663 46 H 4.600625 5.592872 4.469410 5.940899 3.822442 47 H 2.674412 8.950989 7.787423 9.076074 8.139441 48 H 2.673186 8.068164 6.702913 8.301905 6.074565 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964137 4.801385 0.000000 39 H 3.096295 4.633124 2.389498 0.000000 40 H 4.974697 6.200467 5.988233 4.955803 0.000000 41 H 4.460776 6.230386 4.724365 2.501723 4.297704 42 H 6.205015 6.991420 4.582131 5.346060 4.212803 43 H 6.842649 5.654770 6.600740 8.272176 9.365802 44 H 7.148668 8.296916 3.767893 4.598406 6.605093 45 H 7.950925 6.661155 7.482239 9.248843 11.196947 46 H 5.533706 4.945297 4.346749 5.923817 9.469196 47 H 9.689203 8.460563 8.859429 10.691147 13.301591 48 H 7.840823 7.199053 6.450527 8.003917 11.903152 41 42 43 44 45 41 H 0.000000 42 H 6.127674 0.000000 43 H 10.431287 7.513850 0.000000 44 H 5.502429 4.168940 9.341229 0.000000 45 H 11.600558 9.311161 2.266867 10.393086 0.000000 46 H 8.400477 8.023871 4.774202 7.656126 4.295454 47 H 13.147581 11.272126 4.702545 11.668175 2.461194 48 H 10.446473 10.257130 6.322329 9.331832 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301175508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2608. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2402 727. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000812 -0.000003317 -0.000002041 2 9 0.000000506 -0.000002408 -0.000000114 3 9 -0.000000286 0.000001285 0.000000678 4 8 -0.000000367 0.000001414 0.000000668 5 7 0.000000019 -0.000001182 0.000003105 6 7 0.000000168 -0.000000289 -0.000001578 7 7 -0.000000194 0.000000201 0.000003874 8 7 0.000000094 -0.000001160 0.000005386 9 7 -0.000000474 0.000002770 -0.000001162 10 6 0.000000034 -0.000000011 0.000000277 11 6 0.000000168 -0.000000418 -0.000001543 12 6 0.000000191 -0.000001390 0.000001456 13 6 -0.000000098 0.000000371 0.000000337 14 6 -0.000000033 0.000000997 -0.000002761 15 6 0.000000300 -0.000000973 -0.000001613 16 6 0.000000114 -0.000000898 0.000000209 17 6 -0.000000450 0.000001927 0.000000674 18 6 0.000000269 -0.000001176 -0.000001735 19 6 0.000000140 -0.000000594 0.000000266 20 6 -0.000000542 0.000002244 0.000000810 21 6 0.000000102 -0.000001953 0.000003906 22 6 0.000000700 -0.000002642 -0.000001865 23 6 -0.000000247 0.000000986 0.000000536 24 6 0.000000175 -0.000000323 -0.000001615 25 6 -0.000000540 0.000000030 0.000005339 26 6 0.000000438 -0.000001103 -0.000002005 27 6 -0.000000203 0.000001323 -0.000001147 28 6 0.000000183 -0.000000292 -0.000001981 29 6 -0.000000253 0.000002080 -0.000000891 30 6 -0.000000106 0.000001311 -0.000001434 31 6 -0.000000566 0.000002020 -0.000001162 32 1 0.000000433 -0.000001432 -0.000001921 33 1 0.000000204 -0.000001426 0.000001593 34 1 0.000000465 -0.000002586 0.000001034 35 1 -0.000000269 0.000002009 -0.000002381 36 1 -0.000000142 0.000001481 -0.000002681 37 1 0.000000105 0.000000663 -0.000004015 38 1 -0.000000438 0.000001555 0.000001887 39 1 -0.000000636 0.000002900 0.000000847 40 1 0.000000327 -0.000001593 0.000000096 41 1 -0.000000789 0.000003477 0.000001022 42 1 0.000000447 -0.000003122 0.000003467 43 1 0.000000910 -0.000003711 -0.000002083 44 1 -0.000000577 0.000001011 0.000006237 45 1 0.000000632 -0.000002360 -0.000002433 46 1 -0.000000368 0.000001918 -0.000000773 47 1 0.000000320 -0.000000956 -0.000002224 48 1 -0.000000676 0.000003338 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001712 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 0.000000057 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= 2.55D-11 DEPred=-3.47D-12 R=-7.34D+00 Trust test=-7.34D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00055 0.00260 0.00394 0.00463 0.00556 Eigenvalues --- 0.00824 0.00934 0.01331 0.01477 0.01492 Eigenvalues --- 0.01566 0.01837 0.01934 0.02092 0.02106 Eigenvalues --- 0.02148 0.02154 0.02186 0.02190 0.02193 Eigenvalues --- 0.02199 0.02210 0.02212 0.02232 0.02239 Eigenvalues --- 0.02272 0.02278 0.02283 0.02307 0.02407 Eigenvalues --- 0.02498 0.02529 0.02637 0.02804 0.04053 Eigenvalues --- 0.04875 0.05098 0.05280 0.05637 0.05691 Eigenvalues --- 0.05719 0.05814 0.06745 0.07053 0.07104 Eigenvalues --- 0.07782 0.08478 0.08806 0.09241 0.12156 Eigenvalues --- 0.14281 0.15063 0.15223 0.15943 0.15977 Eigenvalues --- 0.15993 0.16000 0.16004 0.16008 0.16014 Eigenvalues --- 0.16025 0.16041 0.16090 0.16292 0.17244 Eigenvalues --- 0.17597 0.19849 0.20340 0.21262 0.22034 Eigenvalues --- 0.22498 0.22761 0.22958 0.23651 0.24112 Eigenvalues --- 0.24251 0.24490 0.24889 0.24959 0.25035 Eigenvalues --- 0.25383 0.25960 0.26136 0.26906 0.27913 Eigenvalues --- 0.28373 0.28899 0.29644 0.30879 0.31636 Eigenvalues --- 0.32548 0.33670 0.34087 0.34163 0.34564 Eigenvalues --- 0.34573 0.34643 0.34909 0.35003 0.35225 Eigenvalues --- 0.35462 0.35487 0.35541 0.35612 0.35682 Eigenvalues --- 0.35704 0.35726 0.35929 0.36170 0.36485 Eigenvalues --- 0.37090 0.40072 0.41014 0.42019 0.42603 Eigenvalues --- 0.43015 0.43446 0.44268 0.45966 0.46158 Eigenvalues --- 0.46504 0.46784 0.47295 0.47500 0.47680 Eigenvalues --- 0.48239 0.49394 0.49787 0.50542 0.52366 Eigenvalues --- 0.52914 0.53353 0.55180 0.56506 0.60386 Eigenvalues --- 0.63511 0.65819 1.29974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-7.41327694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48915 0.51085 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 -0.00000 2.74183 R9 2.53490 0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.376221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550206 2.613106 2 9 0 -3.555643 -0.925066 1.740153 3 9 0 -6.938563 -0.986898 -1.491886 4 8 0 -0.783425 0.307291 -1.221395 5 7 0 -2.204365 2.004696 0.784794 6 7 0 1.569346 -1.036724 0.238604 7 7 0 -1.995114 2.742740 -0.324927 8 7 0 -3.830431 3.466174 0.764871 9 7 0 8.697233 0.779543 -1.731513 10 6 0 -1.506737 -0.179288 -0.116400 11 6 0 -0.867491 -1.537579 0.291256 12 6 0 -1.388228 0.834169 1.047353 13 6 0 -2.976245 -0.397450 -0.489808 14 6 0 -0.783590 -2.491025 -0.903366 15 6 0 0.498883 -1.349170 0.899713 16 6 0 -3.934665 -0.764748 0.452942 17 6 0 -3.420150 -0.237128 -1.803065 18 6 0 2.669325 -0.932460 1.066499 19 6 0 -5.270033 -0.968946 0.152480 20 6 0 -4.751852 -0.432982 -2.158336 21 6 0 -3.307309 2.438464 1.413083 22 6 0 2.416518 -1.173429 2.389559 23 6 0 -5.651661 -0.795627 -1.169333 24 6 0 3.974135 -0.574151 0.479258 25 6 0 -2.994030 3.608056 -0.292382 26 6 0 5.158274 -0.666213 1.223039 27 6 0 4.034638 -0.132355 -0.848746 28 6 0 6.375584 -0.316904 0.660472 29 6 0 5.247487 0.217963 -1.422716 30 6 0 6.421313 0.127348 -0.666635 31 6 0 7.682003 0.488595 -1.256383 32 1 0 -1.519269 -1.969136 1.058037 33 1 0 -0.343980 1.144543 1.132555 34 1 0 -1.719501 0.407357 1.993881 35 1 0 -0.125528 -2.073259 -1.665990 36 1 0 -1.773741 -2.651101 -1.336027 37 1 0 -0.383468 -3.455169 -0.582699 38 1 0 -1.026874 1.242032 -1.341395 39 1 0 -2.694944 0.040113 -2.559030 40 1 0 -5.980309 -1.249803 0.919831 41 1 0 -5.093308 -0.309544 -3.178876 42 1 0 -3.675435 1.985360 2.323105 43 1 0 3.095854 -1.143125 3.228502 44 1 0 -3.115523 4.364846 -1.053965 45 1 0 5.135482 -1.024419 2.246417 46 1 0 3.117854 -0.065247 -1.422382 47 1 0 7.289720 -0.391350 1.238469 48 1 0 5.291200 0.562030 -2.449946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531023 4.239654 6.295539 0.000000 5 N 4.975600 3.364843 6.045290 2.987482 0.000000 6 N 2.561240 5.341595 8.682258 3.077905 4.877443 7 N 5.885739 4.489165 6.301562 2.864133 1.349064 8 N 7.045225 4.506625 5.880756 4.817473 2.186414 9 N 9.345178 12.848779 15.737085 9.506109 11.255116 10 C 3.802548 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114585 6.351438 2.387200 3.818183 12 C 3.569845 2.876208 6.369477 2.406367 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826785 14 C 3.953189 4.138200 6.363367 2.816330 5.007993 15 C 1.744521 4.162378 7.820908 2.981154 4.309197 16 C 5.225499 1.351396 3.585403 3.725988 3.282359 17 C 6.219727 3.611927 3.610847 2.754460 3.633307 18 C 2.534987 6.261317 9.942827 4.323531 5.697288 19 C 6.536944 2.337041 2.342702 4.862712 4.317486 20 C 7.373944 4.107466 2.352166 4.144185 4.592818 21 C 5.820444 3.388507 5.775635 4.225206 1.341412 22 C 1.715252 6.012497 10.130052 5.046895 5.833379 23 C 7.480776 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642680 11.096970 5.128697 6.702065 25 C 7.009168 4.999580 6.173472 4.079815 2.086778 26 C 4.698377 8.733085 12.401900 6.498212 7.844378 27 C 4.972930 8.058732 11.025199 4.852410 6.794159 28 C 6.073655 10.008239 13.503631 7.428489 8.889365 29 C 6.290338 9.423659 12.245664 6.034932 7.974686 30 C 6.755901 10.316969 13.431637 7.228304 8.946139 31 C 8.189584 11.715903 14.696718 8.467442 10.208097 32 H 2.789340 2.387925 6.069238 3.304451 4.041703 33 H 3.266253 3.868752 7.410753 2.536766 2.078902 34 H 3.217808 2.282794 6.429084 3.350262 2.061184 35 H 4.400584 4.968485 6.901300 2.509483 5.192072 36 H 4.818520 3.951868 5.428559 3.121850 5.134176 37 H 3.891704 4.675442 7.063162 3.837186 5.915727 38 H 5.159555 4.537282 6.319719 0.973349 2.547317 39 H 6.419035 4.489471 4.494647 2.348309 3.909144 40 H 6.954449 2.580191 2.608400 5.832409 4.986757 41 H 8.326220 5.190388 2.590311 4.773605 5.423317 42 H 5.678123 2.970650 5.834079 4.872692 2.128573 43 H 2.451377 6.819469 11.090356 6.078988 6.631200 44 H 7.964964 5.998664 6.591553 4.682998 3.127547 45 H 4.424012 8.706425 12.639577 6.988035 8.073738 46 H 4.904939 7.434816 10.098802 3.924176 6.122280 47 H 6.774502 10.870071 14.500123 8.468453 9.802271 48 H 7.116495 9.901264 12.364634 6.202846 8.290255 6 7 8 9 10 6 N 0.000000 7 N 5.225637 0.000000 8 N 7.050577 2.253753 0.000000 9 N 7.614916 10.961702 13.053439 0.000000 10 C 3.213023 2.969889 4.411982 10.375401 0.000000 11 C 2.488333 4.469042 5.834455 10.047119 1.555562 12 C 3.591874 2.427778 3.601611 10.461433 1.547727 13 C 4.647758 3.294024 4.151078 11.798187 1.531822 14 C 2.992557 5.403210 6.895976 10.063223 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514893 4.082818 4.243685 12.912069 2.561590 17 C 5.450031 3.618733 4.525160 12.160169 2.551339 18 C 1.380664 6.099192 7.854030 6.862616 4.405226 19 C 6.840257 4.972888 4.702953 14.201801 3.854640 20 C 6.787294 4.587614 4.959594 13.510376 3.842477 21 C 6.102302 2.198889 1.322884 12.519965 3.526188 22 C 2.315814 6.493636 7.949208 7.761747 4.760261 23 C 7.360934 5.157848 5.022049 14.446036 4.320756 24 C 2.460670 6.876075 8.793011 5.387731 5.527268 25 C 6.533018 1.321992 1.355537 12.114339 4.072712 26 C 3.739892 8.073916 9.903704 4.831544 6.815686 27 C 2.842160 6.700631 8.798436 4.832249 5.589756 28 C 4.878118 8.966662 10.885096 3.509109 7.921708 29 C 4.226457 7.748220 9.886607 3.508771 6.890850 30 C 5.071104 8.820050 10.876360 2.595985 7.953035 31 C 6.475041 9.979749 12.061823 1.158054 9.283242 32 H 3.328725 4.933639 5.913545 10.941377 2.140798 33 H 3.036098 2.721163 4.204819 9.491029 2.159728 34 H 3.997860 3.302551 3.914442 11.069120 2.200615 35 H 2.752177 5.337381 7.093709 9.272750 2.809998 36 H 4.032605 5.492253 6.787105 11.025743 2.769231 37 H 3.215104 6.409206 7.848725 10.085221 3.494362 38 H 3.798615 2.054950 4.152481 9.742912 1.936758 39 H 5.212533 3.575635 4.906683 11.446101 2.725144 40 H 7.583322 5.776815 5.185212 15.052512 4.715148 41 H 7.523225 5.201948 5.603931 13.908989 4.717967 42 H 6.402021 3.226326 2.155210 13.075811 3.916649 43 H 3.358726 7.324258 8.676897 7.724885 5.770719 44 H 7.266064 2.101914 2.151016 12.363440 4.910842 45 H 4.092529 8.464556 10.136469 5.635981 7.100439 46 H 2.469922 5.935625 8.095287 5.651433 4.806812 47 H 5.842852 9.923451 11.779752 3.488965 8.902713 48 H 4.861740 7.896935 10.098181 3.487766 7.225438 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840427 4.494163 17 C 3.548721 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425503 5.880543 4.269908 2.216367 19 C 4.441281 4.372692 2.449614 4.853834 5.829522 20 C 4.723229 4.816231 2.436807 4.643015 6.145021 21 C 4.797929 2.527923 3.431181 6.002912 5.394147 22 C 3.914102 4.506446 6.162369 4.777040 2.434717 23 C 5.056886 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573242 7.019836 5.312439 3.585361 25 C 5.598246 3.473894 4.010407 6.515991 6.180261 26 C 6.159330 6.718534 8.317240 6.569421 4.720264 27 C 5.225431 5.825532 7.025068 5.364852 4.127870 28 C 7.354489 7.858207 9.422650 7.643701 5.971467 29 C 6.588822 7.107296 8.299326 6.631910 5.513512 30 C 7.537652 8.026597 9.413860 7.669586 6.301486 31 C 8.921571 9.364599 10.722451 8.981594 7.721616 32 H 1.094993 2.806387 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189939 2.642582 34 H 2.721695 1.089874 2.897556 4.203640 3.033779 35 H 2.160619 4.172502 3.509747 1.090490 2.738070 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685730 3.766533 3.750311 39 H 3.735348 3.917145 2.133605 3.577870 4.908517 40 H 5.159344 5.044444 3.426075 5.645402 6.479986 41 H 5.604232 5.735565 3.423560 5.339520 6.999165 42 H 4.942070 2.860788 3.752217 6.229841 5.529021 43 H 4.948849 5.364149 7.159068 5.825741 3.494276 44 H 6.457699 4.456991 4.797617 7.243173 7.037810 45 H 6.334168 6.888461 8.583714 6.863490 4.839125 46 H 4.581189 5.216638 6.173986 4.623316 3.728216 47 H 8.291631 8.766139 10.410428 8.612458 6.866414 48 H 7.060597 7.544529 8.550637 6.972527 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767539 0.000000 19 C 1.383901 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402354 4.185109 6.870473 4.129388 4.804887 22 C 6.652445 7.247168 1.368381 8.008084 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911140 7.745840 1.475048 9.258363 9.116999 25 C 4.534502 4.153213 7.384878 5.130988 4.785573 26 C 9.126023 9.106634 2.508039 10.487485 10.473714 27 C 8.099635 7.516353 2.484433 9.395703 8.888633 28 C 10.322057 10.101079 3.778905 11.674914 11.479502 29 C 9.423148 8.687906 3.763852 10.700852 10.047469 30 C 10.454451 9.913562 4.266656 11.771167 11.286219 31 C 11.808456 11.139270 5.704570 13.109713 12.500543 32 H 2.766013 3.846961 4.314984 3.986056 4.811903 33 H 4.123140 4.470985 3.660370 5.449164 5.722577 34 H 2.941984 4.210032 4.681553 4.229804 5.209820 35 H 4.550999 3.774215 4.071746 5.567070 4.933131 36 H 3.380582 2.959063 5.335418 4.155642 3.803339 37 H 4.574049 4.589828 4.289925 5.531755 5.540670 38 H 3.962582 2.851109 4.918155 5.012433 4.165156 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839241 2.167384 8.869594 3.400585 1.083204 42 H 3.335836 4.693603 7.095683 3.997784 5.204841 43 H 7.568031 8.282259 2.213722 8.915173 9.545093 44 H 5.408742 4.672484 8.125409 5.877649 5.188098 45 H 9.249408 9.498262 2.735434 10.614255 10.840250 46 H 7.331041 6.551333 2.673530 8.582163 7.912593 47 H 11.258032 11.134453 4.655151 12.619841 12.511573 48 H 9.762361 8.771815 4.633909 10.984360 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838236 0.000000 23 C 4.756491 8.826322 0.000000 24 C 7.935194 2.536643 9.768462 0.000000 25 C 2.091578 7.702560 5.217707 8.163431 0.000000 26 C 9.018937 3.022460 11.072257 1.401382 9.328769 27 C 8.101182 3.766797 9.714272 1.400870 7.981377 28 C 10.095389 4.404268 12.175056 2.421977 10.203083 29 C 9.282074 4.948110 10.949109 2.422059 8.982927 30 C 10.213352 5.202953 12.118633 2.791746 10.045102 31 C 11.475758 6.616687 13.395648 4.229677 11.164140 32 H 4.769705 4.230428 4.838901 5.697233 5.924831 33 H 3.245650 3.817513 6.102002 4.693274 3.888715 34 H 2.642699 4.445458 5.187964 5.972850 4.134719 35 H 6.321397 4.870232 5.693606 4.863810 6.510947 36 H 5.984405 5.798428 4.302189 6.375504 6.461837 37 H 6.875093 4.677667 5.930528 5.330733 7.535812 38 H 3.770806 5.622403 5.056710 5.623467 3.250877 39 H 4.680252 7.217219 3.372224 7.354259 4.237612 40 H 4.581653 8.524825 2.163075 9.987070 5.829761 41 H 5.641580 9.388889 2.141564 9.781128 5.299660 42 H 1.081186 6.862526 4.882262 8.274467 3.152496 43 H 7.558044 1.079927 9.796975 2.941675 8.488641 44 H 3.135929 8.551832 5.751155 8.775403 1.080509 45 H 9.163336 2.726804 11.317339 2.162018 9.695066 46 H 7.455947 4.031232 8.803515 2.146726 7.219777 47 H 10.969747 5.068013 13.169673 3.406306 11.139761 48 H 9.611366 5.890367 11.100874 3.406729 9.087266 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805470 6.152680 8.075682 7.531701 8.391816 33 H 5.793257 4.972757 6.892839 6.217110 7.073963 34 H 7.003609 6.440646 8.236075 7.761953 8.569107 35 H 6.184240 4.662829 7.124722 5.846210 6.978718 36 H 7.651237 6.349707 8.708960 7.585294 8.679099 37 H 6.461413 5.534576 7.555062 6.775336 7.690676 38 H 6.962311 5.267878 7.825224 6.357903 7.561303 39 H 8.745054 6.945652 9.631569 8.025275 9.311010 40 H 11.157981 10.231115 12.393775 11.563099 12.578300 41 H 11.162392 9.422329 12.094467 10.502114 11.793588 42 H 9.288456 8.601778 10.444509 9.837348 10.692758 43 H 2.915974 4.304291 4.246651 5.302444 5.276823 44 H 9.947463 8.449362 10.720970 9.341977 10.443067 45 H 1.084498 3.404067 2.133929 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399625 3.328943 0.000000 34 H 9.947819 2.561956 1.782522 0.000000 35 H 8.227297 3.061646 4.270108 4.699878 0.000000 36 H 9.963691 2.502274 4.748160 4.521658 1.777465 37 H 9.003274 2.488042 4.909277 4.831444 1.774747 38 H 8.741821 4.038729 2.568322 3.507204 3.450933 39 H 10.468001 4.301449 4.513823 4.670691 3.444671 40 H 13.943340 4.520776 6.127508 4.696195 6.453139 41 H 12.943785 5.786141 6.577151 6.217228 5.484373 42 H 12.001852 4.678407 3.636342 2.534593 6.707243 43 H 6.618872 5.166486 4.632373 5.207296 5.932832 44 H 11.474008 6.864977 4.778354 5.186517 7.124874 45 H 4.587330 6.825720 5.997465 7.007464 6.639671 46 H 4.600625 5.592869 4.469406 5.940893 3.822432 47 H 2.674411 8.950992 7.787397 9.076048 8.139447 48 H 2.673186 8.068162 6.702902 8.301895 6.074560 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801384 0.000000 39 H 3.096285 4.633120 2.389498 0.000000 40 H 4.974711 6.200473 5.988231 4.955803 0.000000 41 H 4.460774 6.230384 4.724363 2.501723 4.297704 42 H 6.205035 6.991431 4.582137 5.346082 4.212826 43 H 6.842651 5.654774 6.600744 8.272177 9.365793 44 H 7.148667 8.296918 3.767895 4.598415 6.605085 45 H 7.950935 6.661175 7.482234 9.248845 11.196939 46 H 5.533697 4.945290 4.346758 5.923824 9.469198 47 H 9.689212 8.460582 8.859423 10.691149 13.301584 48 H 7.840817 7.199052 6.450531 8.003924 11.903154 41 42 43 44 45 41 H 0.000000 42 H 6.127703 0.000000 43 H 10.431286 7.513822 0.000000 44 H 5.502435 4.168940 9.341224 0.000000 45 H 11.600560 9.311118 2.266862 10.393064 0.000000 46 H 8.400484 8.023868 4.774204 7.656138 4.295454 47 H 13.147585 11.272082 4.702543 11.668150 2.461194 48 H 10.446482 10.257117 6.322331 9.331836 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617342 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301993761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3200 649. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000766 -0.000003096 -0.000001964 2 9 0.000000526 -0.000002430 -0.000000128 3 9 -0.000000364 0.000001262 0.000000634 4 8 -0.000000272 0.000001410 0.000000650 5 7 0.000000021 -0.000001155 0.000003197 6 7 0.000000076 -0.000000163 -0.000001518 7 7 -0.000000273 0.000000365 0.000004094 8 7 -0.000000177 -0.000001400 0.000005251 9 7 -0.000000590 0.000002691 -0.000001126 10 6 -0.000000094 0.000000038 0.000000289 11 6 0.000000241 -0.000000457 -0.000001553 12 6 0.000000241 -0.000001414 0.000001467 13 6 -0.000000124 0.000000318 0.000000391 14 6 -0.000000050 0.000001051 -0.000002703 15 6 0.000000359 -0.000001089 -0.000001739 16 6 0.000000232 -0.000000851 0.000000142 17 6 -0.000000417 0.000001925 0.000000711 18 6 0.000000412 -0.000001109 -0.000001668 19 6 0.000000047 -0.000000617 0.000000197 20 6 -0.000000538 0.000002254 0.000000747 21 6 0.000000216 -0.000001993 0.000003880 22 6 0.000000677 -0.000002791 -0.000001981 23 6 -0.000000162 0.000000977 0.000000690 24 6 0.000000171 -0.000000311 -0.000001599 25 6 -0.000000241 0.000000142 0.000005191 26 6 0.000000304 -0.000001131 -0.000002064 27 6 -0.000000207 0.000001339 -0.000001039 28 6 0.000000159 -0.000000429 -0.000001844 29 6 -0.000000498 0.000002145 -0.000001010 30 6 -0.000000270 0.000001229 -0.000001310 31 6 -0.000000084 0.000002208 -0.000001375 32 1 0.000000396 -0.000001445 -0.000001878 33 1 0.000000204 -0.000001438 0.000001606 34 1 0.000000468 -0.000002587 0.000001044 35 1 -0.000000278 0.000001994 -0.000002403 36 1 -0.000000153 0.000001476 -0.000002690 37 1 0.000000107 0.000000650 -0.000004030 38 1 -0.000000440 0.000001540 0.000001883 39 1 -0.000000673 0.000002922 0.000000841 40 1 0.000000344 -0.000001607 0.000000109 41 1 -0.000000785 0.000003487 0.000001018 42 1 0.000000412 -0.000003166 0.000003447 43 1 0.000000902 -0.000003756 -0.000002085 44 1 -0.000000622 0.000001053 0.000006240 45 1 0.000000666 -0.000002415 -0.000002450 46 1 -0.000000347 0.000001991 -0.000000770 47 1 0.000000368 -0.000001026 -0.000002225 48 1 -0.000000660 0.000003406 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000085 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 64 DE= -1.82D-12 DEPred=-1.38D-11 R= 1.32D-01 Trust test= 1.32D-01 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00125 0.00191 0.00261 0.00451 0.00612 Eigenvalues --- 0.00806 0.00932 0.01289 0.01466 0.01495 Eigenvalues --- 0.01583 0.01837 0.01977 0.02093 0.02108 Eigenvalues --- 0.02148 0.02155 0.02188 0.02189 0.02195 Eigenvalues --- 0.02201 0.02208 0.02212 0.02232 0.02239 Eigenvalues --- 0.02272 0.02276 0.02285 0.02305 0.02446 Eigenvalues --- 0.02477 0.02507 0.02739 0.02836 0.04055 Eigenvalues --- 0.04890 0.05116 0.05274 0.05634 0.05690 Eigenvalues --- 0.05715 0.05846 0.06718 0.06966 0.07193 Eigenvalues --- 0.07811 0.08441 0.08805 0.09242 0.12201 Eigenvalues --- 0.14184 0.15038 0.15255 0.15933 0.15979 Eigenvalues --- 0.15994 0.16000 0.16004 0.16008 0.16013 Eigenvalues --- 0.16023 0.16040 0.16094 0.16281 0.17248 Eigenvalues --- 0.17576 0.19767 0.20432 0.21247 0.22027 Eigenvalues --- 0.22494 0.22748 0.22961 0.23645 0.24068 Eigenvalues --- 0.24241 0.24418 0.24897 0.24972 0.25049 Eigenvalues --- 0.25342 0.25953 0.26110 0.26825 0.27870 Eigenvalues --- 0.28337 0.28879 0.29649 0.30854 0.31546 Eigenvalues --- 0.32497 0.33745 0.34072 0.34109 0.34556 Eigenvalues --- 0.34574 0.34611 0.34903 0.35028 0.35212 Eigenvalues --- 0.35455 0.35485 0.35531 0.35608 0.35665 Eigenvalues --- 0.35700 0.35722 0.35928 0.36168 0.36481 Eigenvalues --- 0.36983 0.40099 0.40815 0.41991 0.42569 Eigenvalues --- 0.42968 0.43453 0.44252 0.45862 0.46113 Eigenvalues --- 0.46580 0.46791 0.47228 0.47483 0.47688 Eigenvalues --- 0.48250 0.49240 0.49740 0.50425 0.52360 Eigenvalues --- 0.52916 0.53328 0.55178 0.56530 0.60405 Eigenvalues --- 0.63449 0.65763 1.29955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.53399754D-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: 0.42143 0.57857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 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0.00000 1.92501 A55 2.13965 0.00000 -0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 -0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 -0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 0.00000 -0.00000 0.00000 0.00000 2.25230 A60 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 A61 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 0.00000 -0.00000 0.00000 0.00000 2.11788 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 -0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 -0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09992 0.00000 -0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 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3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02102 -0.00000 0.00000 -0.00000 -0.00000 0.02102 D103 0.00803 -0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12064 0.00000 0.00000 -0.00000 -0.00000 -3.12064 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00349 D107 -0.00632 0.00000 -0.00000 0.00000 0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 -0.00000 0.00000 -0.00000 3.12441 D112 -0.01065 -0.00000 -0.00000 0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 -0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.963680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758164 -1.550192 2.613112 2 9 0 -3.555647 -0.925077 1.740150 3 9 0 -6.938555 -0.986906 -1.491902 4 8 0 -0.783421 0.307303 -1.221381 5 7 0 -2.204377 2.004699 0.784804 6 7 0 1.569349 -1.036716 0.238607 7 7 0 -1.995116 2.742750 -0.324910 8 7 0 -3.830459 3.466158 0.764860 9 7 0 8.697238 0.779515 -1.731531 10 6 0 -1.506738 -0.179281 -0.116391 11 6 0 -0.867488 -1.537570 0.291264 12 6 0 -1.388237 0.834174 1.047365 13 6 0 -2.976242 -0.397447 -0.489807 14 6 0 -0.783588 -2.491017 -0.903358 15 6 0 0.498887 -1.349160 0.899720 16 6 0 -3.934664 -0.764754 0.452938 17 6 0 -3.420143 -0.237119 -1.803064 18 6 0 2.669329 -0.932453 1.066501 19 6 0 -5.270031 -0.968956 0.152470 20 6 0 -4.751843 -0.432976 -2.158341 21 6 0 -3.307337 2.438451 1.413075 22 6 0 2.416524 -1.173419 2.389561 23 6 0 -5.651654 -0.795631 -1.169344 24 6 0 3.974139 -0.574150 0.479256 25 6 0 -2.994041 3.608055 -0.292378 26 6 0 5.158280 -0.666214 1.223035 27 6 0 4.034641 -0.132359 -0.848749 28 6 0 6.375590 -0.316913 0.660464 29 6 0 5.247490 0.217952 -1.422723 30 6 0 6.421317 0.127334 -0.666644 31 6 0 7.682008 0.488574 -1.256397 32 1 0 -1.519265 -1.969129 1.058046 33 1 0 -0.343991 1.144551 1.132573 34 1 0 -1.719514 0.407358 1.993890 35 1 0 -0.125529 -2.073248 -1.665984 36 1 0 -1.773739 -2.651096 -1.336016 37 1 0 -0.383461 -3.455159 -0.582692 38 1 0 -1.026871 1.242045 -1.341379 39 1 0 -2.694936 0.040130 -2.559025 40 1 0 -5.980308 -1.249820 0.919817 41 1 0 -5.093296 -0.309533 -3.178882 42 1 0 -3.675474 1.985338 2.323089 43 1 0 3.095861 -1.143115 3.228503 44 1 0 -3.115530 4.364848 -1.053959 45 1 0 5.135489 -1.024416 2.246415 46 1 0 3.117857 -0.065250 -1.422384 47 1 0 7.289727 -0.391360 1.238459 48 1 0 5.291203 0.562014 -2.449955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445425 0.000000 3 F 8.741162 4.679107 0.000000 4 O 4.531017 4.239654 6.295540 0.000000 5 N 4.975601 3.364848 6.045289 2.987481 0.000000 6 N 2.561240 5.341599 8.682256 3.077902 4.877453 7 N 5.885735 4.489174 6.301571 2.864135 1.349064 8 N 7.045230 4.506624 5.880733 4.817464 2.186414 9 N 9.345178 12.848790 15.737080 9.506111 11.255142 10 C 3.802547 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114581 6.351438 2.387200 3.818183 12 C 3.569846 2.876210 6.369477 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826784 14 C 3.953190 4.138190 6.363360 2.816333 5.007993 15 C 1.744521 4.162381 7.820909 2.981149 4.309200 16 C 5.225505 1.351396 3.585403 3.725988 3.282361 17 C 6.219729 3.611926 3.610847 2.754461 3.633303 18 C 2.534987 6.261325 9.942828 4.323527 5.697300 19 C 6.536951 2.337041 2.342702 4.862712 4.317488 20 C 7.373948 4.107466 2.352166 4.144186 4.592814 21 C 5.820451 3.388503 5.775613 4.225198 1.341412 22 C 1.715252 6.012507 10.130056 5.046890 5.833387 23 C 7.480782 3.588196 1.340426 4.991880 4.852243 24 C 3.981017 7.642689 11.096969 5.128695 6.702081 25 C 7.009167 4.999586 6.173468 4.079810 2.086778 26 C 4.698377 8.733095 12.401900 6.498209 7.844395 27 C 4.972930 8.058739 11.025195 4.852410 6.794178 28 C 6.073655 10.008249 13.503630 7.428488 8.889385 29 C 6.290338 9.423668 12.245659 6.034933 7.974708 30 C 6.755901 10.316979 13.431633 7.228304 8.946161 31 C 8.189584 11.715913 14.696713 8.467443 10.208122 32 H 2.789340 2.387921 6.069242 3.304451 4.041701 33 H 3.266249 3.868753 7.410753 2.536767 2.078902 34 H 3.217814 2.282795 6.429083 3.350262 2.061184 35 H 4.400587 4.968476 6.901286 2.509485 5.192072 36 H 4.818520 3.951852 5.428549 3.121858 5.134174 37 H 3.891705 4.675433 7.063158 3.837188 5.915727 38 H 5.159548 4.537284 6.319722 0.973349 2.547315 39 H 6.419036 4.489471 4.494647 2.348310 3.909139 40 H 6.954458 2.580191 2.608400 5.832409 4.986761 41 H 8.326224 5.190388 2.590311 4.773606 5.423312 42 H 5.678136 2.970638 5.834045 4.872683 2.128573 43 H 2.451377 6.819480 11.090362 6.078982 6.631209 44 H 7.964961 5.998671 6.591554 4.682994 3.127547 45 H 4.424012 8.706436 12.639579 6.988032 8.073752 46 H 4.904939 7.434822 10.098797 3.924178 6.122299 47 H 6.774502 10.870082 14.500122 8.468451 9.802291 48 H 7.116495 9.901272 12.364627 6.202849 8.290279 6 7 8 9 10 6 N 0.000000 7 N 5.225641 0.000000 8 N 7.050585 2.253753 0.000000 9 N 7.614916 10.961720 13.053475 0.000000 10 C 3.213025 2.969892 4.411974 10.375408 0.000000 11 C 2.488333 4.469044 5.834448 10.047118 1.555562 12 C 3.591884 2.427778 3.601611 10.461456 1.547728 13 C 4.647758 3.294031 4.151062 11.798189 1.531822 14 C 2.992555 5.403214 6.895963 10.063216 2.546839 15 C 1.296372 4.946058 6.476782 8.869482 2.534487 16 C 5.514895 4.082828 4.243674 12.912073 2.561590 17 C 5.450029 3.618738 4.525136 12.160164 2.551339 18 C 1.380665 6.099196 7.854045 6.862616 4.405228 19 C 6.840258 4.972899 4.702938 14.201803 3.854640 20 C 6.787292 4.587620 4.959567 13.510369 3.842477 21 C 6.102313 2.198889 1.322884 12.520001 3.526180 22 C 2.315814 6.493635 7.949222 7.761747 4.760262 23 C 7.360933 5.157857 5.022026 14.446032 4.320756 24 C 2.460670 6.876083 8.793032 5.387731 5.527271 25 C 6.533022 1.321992 1.355537 12.114364 4.072708 26 C 3.739892 8.073923 9.903729 4.831544 6.815689 27 C 2.842160 6.700644 8.798458 4.832249 5.589761 28 C 4.878118 8.966672 10.885126 3.509109 7.921713 29 C 4.226457 7.748235 9.886634 3.508771 6.890856 30 C 5.071104 8.820064 10.876391 2.595985 7.953040 31 C 6.475041 9.979765 12.061857 1.158054 9.283248 32 H 3.328724 4.933641 5.913538 10.941376 2.140798 33 H 3.036111 2.721160 4.204823 9.491057 2.159728 34 H 3.997873 3.302551 3.914443 11.069146 2.200615 35 H 2.752177 5.337384 7.093696 9.272744 2.809997 36 H 4.032604 5.492260 6.787089 11.025737 2.769232 37 H 3.215099 6.409209 7.848715 10.085206 3.494362 38 H 3.798614 2.054952 4.152473 9.742918 1.936758 39 H 5.212530 3.575636 4.906658 11.446094 2.725145 40 H 7.583323 5.776827 5.185202 15.052515 4.715148 41 H 7.523221 5.201952 5.603900 13.908978 4.717967 42 H 6.402034 3.226326 2.155210 13.075854 3.916638 43 H 3.358726 7.324257 8.676915 7.724886 5.770720 44 H 7.266066 2.101914 2.151016 12.363462 4.910840 45 H 4.092529 8.464560 10.136493 5.635981 7.100442 46 H 2.469922 5.935639 8.095306 5.651433 4.806817 47 H 5.842851 9.923461 11.779783 3.488965 8.902718 48 H 4.861739 7.896953 10.098208 3.487766 7.225444 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059705 0.000000 15 C 1.507547 2.889633 3.861743 2.489913 0.000000 16 C 3.167168 3.064997 1.393648 3.840418 4.494165 17 C 3.548723 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425514 5.880544 4.269906 2.216367 19 C 4.441280 4.372692 2.449614 4.853825 5.829524 20 C 4.723230 4.816229 2.436807 4.643012 6.145021 21 C 4.797923 2.527923 3.431165 6.002901 5.394151 22 C 3.914102 4.506454 6.162372 4.777039 2.434717 23 C 5.056886 5.074129 2.788933 5.161700 6.512800 24 C 4.940129 5.573258 7.019837 5.312435 3.585361 25 C 5.598243 3.473894 4.010404 6.515986 6.180260 26 C 6.159329 6.718549 8.317242 6.569417 4.720264 27 C 5.225430 5.825551 7.025069 5.364846 4.127869 28 C 7.354488 7.858225 9.422652 7.643696 5.971467 29 C 6.588822 7.107316 8.299327 6.631904 5.513512 30 C 7.537651 8.026618 9.413862 7.669580 6.301485 31 C 8.921570 9.364620 10.722453 8.981588 7.721615 32 H 1.094993 2.806384 2.643637 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189943 2.642585 34 H 2.721696 1.089874 2.897555 4.203640 3.033788 35 H 2.160619 4.172504 3.509739 1.090490 2.738071 36 H 2.170086 4.239837 2.690914 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766536 3.750306 39 H 3.735351 3.917143 2.133605 3.577875 4.908517 40 H 5.159342 5.044445 3.426075 5.645391 6.479988 41 H 5.604234 5.735563 3.423560 5.339519 6.999165 42 H 4.942062 2.860787 3.752195 6.229825 5.529027 43 H 4.948849 5.364156 7.159071 5.825740 3.494276 44 H 6.457698 4.456991 4.797616 7.243170 7.037808 45 H 6.334167 6.888474 8.583716 6.863487 4.839125 46 H 4.581189 5.216656 6.173986 4.623311 3.728216 47 H 8.291630 8.766157 10.410431 8.612453 6.866414 48 H 7.060596 7.544550 8.550638 6.972521 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634554 6.767538 0.000000 19 C 1.383902 2.789585 7.991885 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402341 4.185087 6.870491 4.129372 4.804863 22 C 6.652451 7.247169 1.368381 8.008090 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911144 7.745837 1.475048 9.258366 9.116996 25 C 4.534504 4.153203 7.384885 5.130989 4.785563 26 C 9.126028 9.106632 2.508039 10.487489 10.473711 27 C 8.099638 7.516349 2.484433 9.395704 8.888627 28 C 10.322062 10.101076 3.778905 11.674918 11.479499 29 C 9.423151 8.687901 3.763852 10.700852 10.047463 30 C 10.454456 9.913558 4.266656 11.771169 11.286214 31 C 11.808461 11.139266 5.704571 13.109715 12.500537 32 H 2.766014 3.846967 4.314984 3.986058 4.811909 33 H 4.123141 4.470984 3.660384 5.449164 5.722576 34 H 2.941984 4.210030 4.681570 4.229803 5.209818 35 H 4.550989 3.774208 4.071746 5.567058 4.933121 36 H 3.380568 2.959065 5.335417 4.155628 3.803337 37 H 4.574042 4.589829 4.289919 5.531748 5.540670 38 H 3.962585 2.851111 4.918152 5.012436 4.165158 39 H 3.355098 1.083637 6.547189 3.873186 2.148312 40 H 2.153584 3.872220 8.656701 1.082682 3.413417 41 H 3.839240 2.167384 8.869591 3.400585 1.083204 42 H 3.335813 4.693575 7.095706 3.997755 5.204808 43 H 7.568039 8.282260 2.213722 8.915182 9.545096 44 H 5.408746 4.672478 8.125413 5.877654 5.188092 45 H 9.249414 9.498261 2.735434 10.614260 10.840249 46 H 7.331043 6.551329 2.673530 8.582162 7.912587 47 H 11.258038 11.134450 4.655150 12.619846 12.511570 48 H 9.762363 8.771809 4.633909 10.984359 10.096426 21 22 23 24 25 21 C 0.000000 22 C 6.838253 0.000000 23 C 4.756469 8.826326 0.000000 24 C 7.935217 2.536643 9.768461 0.000000 25 C 2.091578 7.702565 5.217703 8.163443 0.000000 26 C 9.018964 3.022460 11.072258 1.401382 9.328783 27 C 8.101207 3.766798 9.714269 1.400870 7.981392 28 C 10.095420 4.404269 12.175055 2.421977 10.203101 29 C 9.282103 4.948110 10.949105 2.422059 8.982946 30 C 10.213383 5.202953 12.118631 2.791746 10.045122 31 C 11.475792 6.616688 13.395645 4.229677 11.164163 32 H 4.769697 4.230428 4.838905 5.697232 5.924829 33 H 3.245655 3.817518 6.102002 4.693294 3.888715 34 H 2.642700 4.445473 5.187963 5.972870 4.134719 35 H 6.321386 4.870234 5.693594 4.863808 6.510941 36 H 5.984389 5.798427 4.302180 6.375502 6.461833 37 H 6.875083 4.677664 5.930524 5.330724 7.535808 38 H 3.770800 5.622397 5.056712 5.623467 3.250872 39 H 4.680230 7.217217 3.372224 7.354254 4.237598 40 H 4.581640 8.524833 2.163075 9.987074 5.829765 41 H 5.641554 9.388889 2.141564 9.781123 5.299647 42 H 1.081186 6.862551 4.882229 8.274496 3.152496 43 H 7.558064 1.079927 9.796981 2.941676 8.488648 44 H 3.135929 8.551833 5.751155 8.775412 1.080509 45 H 9.163362 2.726805 11.317341 2.162019 9.695077 46 H 7.455968 4.031232 8.803511 2.146726 7.219791 47 H 10.969780 5.068013 13.169673 3.406306 11.139779 48 H 9.611394 5.890368 11.100869 3.406729 9.087287 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805469 6.152679 8.075681 7.531700 8.391815 33 H 5.793275 4.972781 6.892860 6.217136 7.073988 34 H 7.003630 6.440668 8.236098 7.761976 8.569131 35 H 6.184239 4.662825 7.124719 5.846205 6.978714 36 H 7.651234 6.349704 8.708955 7.585289 8.679094 37 H 6.461404 5.534565 7.555050 6.775323 7.690664 38 H 6.962310 5.267881 7.825225 6.357908 7.561306 39 H 8.745049 6.945646 9.631564 8.025268 9.311003 40 H 11.157987 10.231117 12.393781 11.563101 12.578304 41 H 11.162387 9.422321 12.094460 10.502104 11.793579 42 H 9.288490 8.601806 10.444547 9.837381 10.692796 43 H 2.915975 4.304291 4.246652 5.302445 5.276824 44 H 9.947472 8.449374 10.720983 9.341993 10.443083 45 H 1.084498 3.404067 2.133929 3.875384 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399652 3.328938 0.000000 34 H 9.947844 2.561952 1.782522 0.000000 35 H 8.227292 3.061646 4.270115 4.699880 0.000000 36 H 9.963685 2.502273 4.748163 4.521654 1.777465 37 H 9.003260 2.488043 4.909280 4.831444 1.774747 38 H 8.741826 4.038729 2.568321 3.507204 3.450934 39 H 10.467995 4.301456 4.513822 4.670689 3.444668 40 H 13.943343 4.520777 6.127509 4.696194 6.453126 41 H 12.943775 5.786148 6.577150 6.217226 5.484364 42 H 12.001893 4.678395 3.636349 2.534594 6.707229 43 H 6.618874 5.166486 4.632378 5.207310 5.932833 44 H 11.474028 6.864976 4.778354 5.186518 7.124869 45 H 4.587330 6.825720 5.997479 7.007483 6.639671 46 H 4.600625 5.592869 4.469431 5.940913 3.822427 47 H 2.674412 8.950991 7.787418 9.076070 8.139445 48 H 2.673186 8.068162 6.702930 8.301918 6.074554 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964137 4.801386 0.000000 39 H 3.096296 4.633126 2.389498 0.000000 40 H 4.974694 6.200464 5.988234 4.955803 0.000000 41 H 4.460776 6.230386 4.724364 2.501723 4.297704 42 H 6.205011 6.991417 4.582130 5.346057 4.212800 43 H 6.842650 5.654771 6.600737 8.272175 9.365804 44 H 7.148666 8.296915 3.767892 4.598403 6.605093 45 H 7.950933 6.661168 7.482231 9.248841 11.196947 46 H 5.533694 4.945279 4.346763 5.923818 9.469199 47 H 9.689207 8.460571 8.859423 10.691144 13.301591 48 H 7.840813 7.199039 6.450538 8.003916 11.903154 41 42 43 44 45 41 H 0.000000 42 H 6.127669 0.000000 43 H 10.431286 7.513852 0.000000 44 H 5.502426 4.168940 9.341227 0.000000 45 H 11.600557 9.311153 2.266863 10.393072 0.000000 46 H 8.400475 8.023891 4.774204 7.656149 4.295454 47 H 13.147579 11.272123 4.702544 11.668164 2.461194 48 H 10.446470 10.257149 6.322332 9.331855 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300799171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3139 599. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000730 -0.000003086 -0.000001978 2 9 0.000000498 -0.000002408 -0.000000120 3 9 -0.000000306 0.000001281 0.000000669 4 8 -0.000000372 0.000001392 0.000000668 5 7 -0.000000012 -0.000001162 0.000003068 6 7 0.000000150 -0.000000195 -0.000001538 7 7 -0.000000309 0.000000144 0.000003828 8 7 -0.000000064 -0.000001260 0.000005277 9 7 -0.000000477 0.000002768 -0.000001158 10 6 0.000000073 -0.000000010 0.000000289 11 6 0.000000163 -0.000000434 -0.000001536 12 6 0.000000231 -0.000001407 0.000001459 13 6 -0.000000108 0.000000371 0.000000373 14 6 -0.000000045 0.000001001 -0.000002763 15 6 0.000000357 -0.000001129 -0.000001689 16 6 0.000000178 -0.000000885 0.000000232 17 6 -0.000000479 0.000001932 0.000000649 18 6 0.000000288 -0.000001072 -0.000001740 19 6 0.000000080 -0.000000599 0.000000233 20 6 -0.000000517 0.000002255 0.000000803 21 6 0.000000204 -0.000001930 0.000003996 22 6 0.000000740 -0.000002833 -0.000001925 23 6 -0.000000221 0.000000987 0.000000554 24 6 0.000000169 -0.000000305 -0.000001607 25 6 -0.000000336 0.000000157 0.000005419 26 6 0.000000367 -0.000001147 -0.000002015 27 6 -0.000000229 0.000001327 -0.000001085 28 6 0.000000192 -0.000000343 -0.000001906 29 6 -0.000000354 0.000002111 -0.000000944 30 6 -0.000000147 0.000001292 -0.000001391 31 6 -0.000000417 0.000002065 -0.000001241 32 1 0.000000424 -0.000001431 -0.000001926 33 1 0.000000193 -0.000001420 0.000001608 34 1 0.000000455 -0.000002608 0.000001042 35 1 -0.000000268 0.000002009 -0.000002391 36 1 -0.000000139 0.000001474 -0.000002682 37 1 0.000000111 0.000000668 -0.000004018 38 1 -0.000000427 0.000001554 0.000001890 39 1 -0.000000639 0.000002891 0.000000849 40 1 0.000000334 -0.000001593 0.000000109 41 1 -0.000000785 0.000003475 0.000001033 42 1 0.000000435 -0.000003135 0.000003470 43 1 0.000000920 -0.000003730 -0.000002085 44 1 -0.000000593 0.000001014 0.000006226 45 1 0.000000640 -0.000002387 -0.000002462 46 1 -0.000000360 0.000001953 -0.000000762 47 1 0.000000343 -0.000000987 -0.000002232 48 1 -0.000000672 0.000003377 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000024 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 65 DE= -2.27D-11 DEPred=-1.96D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00115 0.00233 0.00334 0.00467 0.00565 Eigenvalues --- 0.00794 0.00932 0.01316 0.01467 0.01489 Eigenvalues --- 0.01575 0.01837 0.01957 0.02093 0.02106 Eigenvalues --- 0.02148 0.02154 0.02187 0.02190 0.02194 Eigenvalues --- 0.02200 0.02209 0.02212 0.02232 0.02238 Eigenvalues --- 0.02272 0.02276 0.02284 0.02306 0.02439 Eigenvalues --- 0.02461 0.02506 0.02684 0.02809 0.04054 Eigenvalues --- 0.04874 0.05085 0.05274 0.05635 0.05680 Eigenvalues --- 0.05717 0.05826 0.06721 0.06988 0.07073 Eigenvalues --- 0.07748 0.08480 0.08755 0.09233 0.12176 Eigenvalues --- 0.14093 0.14873 0.15144 0.15934 0.15979 Eigenvalues --- 0.15994 0.16000 0.16004 0.16008 0.16013 Eigenvalues --- 0.16025 0.16036 0.16092 0.16297 0.17246 Eigenvalues --- 0.17632 0.19605 0.20297 0.20777 0.22033 Eigenvalues --- 0.22458 0.22757 0.22976 0.23665 0.24078 Eigenvalues --- 0.24249 0.24440 0.24903 0.24971 0.25064 Eigenvalues --- 0.25380 0.25965 0.26156 0.26898 0.27898 Eigenvalues --- 0.28187 0.28904 0.29622 0.30867 0.31474 Eigenvalues --- 0.32491 0.33641 0.34075 0.34118 0.34556 Eigenvalues --- 0.34572 0.34619 0.34889 0.35003 0.35239 Eigenvalues --- 0.35461 0.35486 0.35541 0.35618 0.35655 Eigenvalues --- 0.35698 0.35734 0.35928 0.36169 0.36493 Eigenvalues --- 0.37061 0.40045 0.41101 0.41999 0.42518 Eigenvalues --- 0.42855 0.43381 0.44226 0.45965 0.46165 Eigenvalues --- 0.46516 0.46788 0.47288 0.47492 0.47677 Eigenvalues --- 0.48231 0.49368 0.49804 0.50535 0.52346 Eigenvalues --- 0.52916 0.53365 0.55184 0.56523 0.60317 Eigenvalues --- 0.63460 0.65858 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.50647609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14602081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 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2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 -0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 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-0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.283460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550202 2.613110 2 9 0 -3.555642 -0.925058 1.740158 3 9 0 -6.938565 -0.986908 -1.491878 4 8 0 -0.783426 0.307283 -1.221400 5 7 0 -2.204365 2.004699 0.784781 6 7 0 1.569345 -1.036720 0.238607 7 7 0 -1.995114 2.742737 -0.324944 8 7 0 -3.830426 3.466182 0.764853 9 7 0 8.697232 0.779550 -1.731509 10 6 0 -1.506738 -0.179290 -0.116402 11 6 0 -0.867491 -1.537578 0.291261 12 6 0 -1.388227 0.834173 1.047346 13 6 0 -2.976246 -0.397454 -0.489807 14 6 0 -0.783590 -2.491031 -0.903357 15 6 0 0.498883 -1.349167 0.899718 16 6 0 -3.934665 -0.764746 0.452947 17 6 0 -3.420152 -0.237139 -1.803065 18 6 0 2.669325 -0.932458 1.066501 19 6 0 -5.270033 -0.968946 0.152487 20 6 0 -4.751854 -0.432995 -2.158333 21 6 0 -3.307305 2.438474 1.413070 22 6 0 2.416520 -1.173429 2.389561 23 6 0 -5.651662 -0.795635 -1.169327 24 6 0 3.974135 -0.574149 0.479260 25 6 0 -2.994026 3.608056 -0.292402 26 6 0 5.158280 -0.666259 1.223025 27 6 0 4.034631 -0.132304 -0.848728 28 6 0 6.375590 -0.316949 0.660459 29 6 0 5.247480 0.218016 -1.422697 30 6 0 6.421312 0.127353 -0.666631 31 6 0 7.682002 0.488601 -1.256379 32 1 0 -1.519269 -1.969133 1.058044 33 1 0 -0.343980 1.144547 1.132547 34 1 0 -1.719502 0.407366 1.993876 35 1 0 -0.125528 -2.073267 -1.665982 36 1 0 -1.773741 -2.651108 -1.336017 37 1 0 -0.383467 -3.455172 -0.582685 38 1 0 -1.026874 1.242024 -1.341404 39 1 0 -2.694946 0.040098 -2.559031 40 1 0 -5.980308 -1.249800 0.919840 41 1 0 -5.093311 -0.309562 -3.178873 42 1 0 -3.675432 1.985375 2.323095 43 1 0 3.095857 -1.143123 3.228503 44 1 0 -3.115519 4.364843 -1.053988 45 1 0 5.135493 -1.024506 2.246390 46 1 0 3.117843 -0.065161 -1.422352 47 1 0 7.289731 -0.391432 1.238443 48 1 0 5.291188 0.562121 -2.449915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531027 4.239654 6.295540 0.000000 5 N 4.975606 3.364844 6.045291 2.987482 0.000000 6 N 2.561240 5.341594 8.682258 3.077905 4.877441 7 N 5.885745 4.489166 6.301563 2.864133 1.349064 8 N 7.045231 4.506630 5.880763 4.817474 2.186414 9 N 9.345177 12.848777 15.737088 9.506110 11.255110 10 C 3.802551 2.863738 5.661177 1.407464 2.463457 11 C 2.834410 3.114585 6.351438 2.387200 3.818183 12 C 3.569851 2.876207 6.369477 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826785 14 C 3.953187 4.138201 6.363368 2.816329 5.007993 15 C 1.744521 4.162377 7.820908 2.981155 4.309197 16 C 5.225499 1.351396 3.585403 3.725988 3.282359 17 C 6.219728 3.611927 3.610847 2.754461 3.633307 18 C 2.534987 6.261317 9.942827 4.323533 5.697290 19 C 6.536944 2.337041 2.342702 4.862712 4.317487 20 C 7.373945 4.107466 2.352166 4.144186 4.592818 21 C 5.820450 3.388511 5.775639 4.225207 1.341412 22 C 1.715253 6.012498 10.130053 5.046900 5.833386 23 C 7.480776 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642679 11.096971 5.128699 6.702064 25 C 7.009174 4.999583 6.173478 4.079816 2.086778 26 C 4.698378 8.733089 12.401902 6.498221 7.844400 27 C 4.972929 8.058724 11.025199 4.852401 6.794129 28 C 6.073655 10.008242 13.503633 7.428497 8.889383 29 C 6.290336 9.423652 12.245665 6.034925 7.974658 30 C 6.755900 10.316967 13.431639 7.228305 8.946134 31 C 8.189583 11.715901 14.696720 8.467443 10.208092 32 H 2.789339 2.387925 6.069237 3.304451 4.041704 33 H 3.266259 3.868751 7.410753 2.536768 2.078903 34 H 3.217814 2.282791 6.429082 3.350262 2.061184 35 H 4.400583 4.968486 6.901301 2.509482 5.192072 36 H 4.818518 3.951870 5.428560 3.121848 5.134176 37 H 3.891700 4.675443 7.063163 3.837186 5.915727 38 H 5.159559 4.537283 6.319720 0.973349 2.547316 39 H 6.419037 4.489471 4.494647 2.348309 3.909144 40 H 6.954448 2.580190 2.608400 5.832409 4.986758 41 H 8.326221 5.190388 2.590311 4.773605 5.423317 42 H 5.678129 2.970654 5.834083 4.872693 2.128573 43 H 2.451378 6.819470 11.090357 6.078993 6.631208 44 H 7.964970 5.998667 6.591560 4.682998 3.127547 45 H 4.424012 8.706434 12.639578 6.988049 8.073778 46 H 4.904937 7.434803 10.098801 3.924155 6.122225 47 H 6.774502 10.870078 14.500126 8.468465 9.802301 48 H 7.116493 9.901253 12.364635 6.202833 8.290211 6 7 8 9 10 6 N 0.000000 7 N 5.225634 0.000000 8 N 7.050574 2.253753 0.000000 9 N 7.614917 10.961696 13.053430 0.000000 10 C 3.213021 2.969889 4.411984 10.375401 0.000000 11 C 2.488334 4.469042 5.834457 10.047119 1.555562 12 C 3.591871 2.427778 3.601612 10.461429 1.547727 13 C 4.647757 3.294024 4.151082 11.798188 1.531823 14 C 2.992558 5.403209 6.895978 10.063226 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534487 16 C 5.514892 4.082819 4.243690 12.912068 2.561590 17 C 5.450031 3.618734 4.525165 12.160172 2.551340 18 C 1.380664 6.099194 7.854030 6.862616 4.405227 19 C 6.840257 4.972890 4.702960 14.201802 3.854640 20 C 6.787295 4.587614 4.959600 13.510379 3.842477 21 C 6.102300 2.198889 1.322884 12.519956 3.526189 22 C 2.315815 6.493643 7.949214 7.761745 4.760264 23 C 7.360934 5.157849 5.022056 14.446038 4.320756 24 C 2.460670 6.876075 8.793009 5.387731 5.527268 25 C 6.533015 1.321992 1.355537 12.114330 4.072713 26 C 3.739889 8.073940 9.903728 4.831544 6.815693 27 C 2.842164 6.700599 8.798401 4.832249 5.589747 28 C 4.878116 8.966681 10.885115 3.509109 7.921714 29 C 4.226460 7.748189 9.886573 3.508771 6.890843 30 C 5.071104 8.820045 10.876353 2.595985 7.953034 31 C 6.475042 9.979743 12.061815 1.158054 9.283242 32 H 3.328725 4.933639 5.913548 10.941378 2.140798 33 H 3.036095 2.721164 4.204818 9.491024 2.159728 34 H 3.997858 3.302551 3.914442 11.069117 2.200614 35 H 2.752178 5.337380 7.093710 9.272753 2.809998 36 H 4.032606 5.492253 6.787109 11.025747 2.769231 37 H 3.215106 6.409205 7.848728 10.085225 3.494362 38 H 3.798614 2.054949 4.152481 9.742910 1.936758 39 H 5.212533 3.575635 4.906687 11.446104 2.725144 40 H 7.583321 5.776817 5.185219 15.052511 4.715148 41 H 7.523225 5.201948 5.603936 13.908994 4.717967 42 H 6.402019 3.226326 2.155210 13.075803 3.916651 43 H 3.358726 7.324267 8.676904 7.724881 5.770723 44 H 7.266061 2.101914 2.151016 12.363431 4.910844 45 H 4.092523 8.464598 10.136515 5.635981 7.100451 46 H 2.469930 5.935564 8.095226 5.651433 4.806795 47 H 5.842849 9.923484 11.779786 3.488965 8.902723 48 H 4.861744 7.896884 10.098126 3.487766 7.225425 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167170 3.064995 1.393648 3.840428 4.494163 17 C 3.548721 3.660774 1.395492 3.583429 4.888811 18 C 3.670999 4.425504 5.880544 4.269908 2.216366 19 C 4.441281 4.372691 2.449614 4.853835 5.829521 20 C 4.723229 4.816230 2.436807 4.643015 6.145021 21 C 4.797931 2.527923 3.431184 6.002915 5.394147 22 C 3.914102 4.506452 6.162371 4.777037 2.434717 23 C 5.056885 5.074129 2.788933 5.161708 6.512799 24 C 4.940130 5.573242 7.019836 5.312439 3.585361 25 C 5.598247 3.473894 4.010411 6.515992 6.180261 26 C 6.159326 6.718550 8.317245 6.569407 4.720261 27 C 5.225435 5.825510 7.025063 5.364870 4.127872 28 C 7.354486 7.858220 9.422655 7.643691 5.971465 29 C 6.588826 7.107276 8.299322 6.631927 5.513514 30 C 7.537652 8.026594 9.413861 7.669588 6.301485 31 C 8.921571 9.364595 10.722452 8.981597 7.721616 32 H 1.094993 2.806387 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897554 4.203640 3.033780 35 H 2.160619 4.172501 3.509747 1.090490 2.738070 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697343 4.010084 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766533 3.750311 39 H 3.735348 3.917145 2.133604 3.577870 4.908518 40 H 5.159344 5.044443 3.426075 5.645403 6.479985 41 H 5.604232 5.735565 3.423561 5.339520 6.999166 42 H 4.942073 2.860788 3.752220 6.229843 5.529022 43 H 4.948850 5.364156 7.159070 5.825739 3.494277 44 H 6.457701 4.456991 4.797621 7.243175 7.037810 45 H 6.334160 6.888492 8.583721 6.863464 4.839119 46 H 4.581197 5.216596 6.173975 4.623352 3.728220 47 H 8.291627 8.766162 10.410435 8.612441 6.866411 48 H 7.060603 7.544497 8.550630 6.972554 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767541 0.000000 19 C 1.383902 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402358 4.185111 6.870473 4.129393 4.804891 22 C 6.652446 7.247171 1.368380 8.008084 8.521571 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911139 7.745842 1.475048 9.258363 9.117001 25 C 4.534506 4.153217 7.384879 5.130993 4.785578 26 C 9.126027 9.106638 2.508039 10.487487 10.473717 27 C 8.099630 7.516351 2.484433 9.395700 8.888633 28 C 10.322060 10.101083 3.778905 11.674917 11.479506 29 C 9.423143 8.687905 3.763852 10.700849 10.047470 30 C 10.454451 9.913564 4.266656 11.771167 11.286222 31 C 11.808456 11.139273 5.704570 13.109713 12.500546 32 H 2.766012 3.846960 4.314984 3.986056 4.811902 33 H 4.123140 4.470986 3.660371 5.449163 5.722577 34 H 2.941981 4.210030 4.681555 4.229802 5.209818 35 H 4.551000 3.774216 4.071746 5.567071 4.933132 36 H 3.380583 2.959063 5.335418 4.155643 3.803339 37 H 4.574049 4.589828 4.289923 5.531756 5.540670 38 H 3.962583 2.851111 4.918157 5.012434 4.165157 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839241 2.167384 8.869595 3.400585 1.083204 42 H 3.335840 4.693605 7.095683 3.997788 5.204844 43 H 7.568033 8.282262 2.213721 8.915175 9.545096 44 H 5.408747 4.672489 8.125410 5.877655 5.188104 45 H 9.249414 9.498268 2.735433 10.614259 10.840253 46 H 7.331032 6.551328 2.673530 8.582157 7.912591 47 H 11.258038 11.134459 4.655150 12.619846 12.511578 48 H 9.762353 8.771812 4.633909 10.984355 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756495 8.826323 0.000000 24 C 7.935192 2.536642 9.768463 0.000000 25 C 2.091578 7.702567 5.217713 8.163429 0.000000 26 C 9.018959 3.022462 11.072260 1.401382 9.328793 27 C 8.101151 3.766794 9.714271 1.400870 7.981342 28 C 10.095407 4.404269 12.175058 2.421977 10.203103 29 C 9.282044 4.948107 10.949108 2.422059 8.982893 30 C 10.213345 5.202951 12.118635 2.791746 10.045095 31 C 11.475750 6.616686 13.395650 4.229677 11.164132 32 H 4.769708 4.230427 4.838900 5.697232 5.924833 33 H 3.245649 3.817519 6.102002 4.693273 3.888715 34 H 2.642699 4.445465 5.187962 5.972850 4.134718 35 H 6.321398 4.870231 5.693607 4.863811 6.510948 36 H 5.984408 5.798427 4.302190 6.375505 6.461839 37 H 6.875095 4.677663 5.930528 5.330733 7.535813 38 H 3.770807 5.622408 5.056711 5.623468 3.250877 39 H 4.680254 7.217222 3.372224 7.354261 4.237615 40 H 4.581657 8.524824 2.163075 9.987069 5.829766 41 H 5.641583 9.388892 2.141564 9.781131 5.299665 42 H 1.081186 6.862531 4.882266 8.274465 3.152496 43 H 7.558051 1.079927 9.796977 2.941673 8.488649 44 H 3.135929 8.551838 5.751162 8.775402 1.080509 45 H 9.163378 2.726809 11.317341 2.162018 9.695111 46 H 7.455892 4.031227 8.803512 2.146726 7.219713 47 H 10.969778 5.068015 13.169677 3.406306 11.139796 48 H 9.611318 5.890363 11.100873 3.406729 9.087209 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152684 8.075678 7.531705 8.391816 33 H 5.793278 4.972728 6.892855 6.217085 7.073959 34 H 7.003625 6.440628 8.236088 7.761936 8.569105 35 H 6.184227 4.662849 7.124712 5.846228 6.978721 36 H 7.651224 6.349725 8.708950 7.585310 8.679102 37 H 6.461392 5.534602 7.555045 6.775360 7.690680 38 H 6.962325 5.267859 7.825237 6.357886 7.561302 39 H 8.745059 6.945651 9.631575 8.025275 9.311013 40 H 11.157983 10.231111 12.393777 11.563096 12.578300 41 H 11.162395 9.422331 12.094471 10.502116 11.793591 42 H 9.288476 8.601749 10.444525 9.837320 10.692752 43 H 2.915978 4.304284 4.246653 5.302437 5.276820 44 H 9.947488 8.449325 10.720991 9.341941 10.443060 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399620 3.328943 0.000000 34 H 9.947816 2.561956 1.782522 0.000000 35 H 8.227301 3.061646 4.270107 4.699878 0.000000 36 H 9.963694 2.502274 4.748161 4.521658 1.777465 37 H 9.003278 2.488042 4.909277 4.831444 1.774747 38 H 8.741819 4.038729 2.568323 3.507204 3.450932 39 H 10.468005 4.301448 4.513824 4.670689 3.444671 40 H 13.943339 4.520775 6.127507 4.696192 6.453140 41 H 12.943789 5.786140 6.577152 6.217226 5.484374 42 H 12.001845 4.678411 3.636340 2.534593 6.707245 43 H 6.618869 5.166486 4.632380 5.207303 5.932830 44 H 11.474000 6.864979 4.778354 5.186517 7.124875 45 H 4.587330 6.825711 5.997504 7.007494 6.639646 46 H 4.600625 5.592877 4.469353 5.940858 3.822473 47 H 2.674411 8.950987 7.787425 9.076069 8.139430 48 H 2.673186 8.068169 6.702863 8.301868 6.074590 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801383 0.000000 39 H 3.096284 4.633119 2.389499 0.000000 40 H 4.974713 6.200474 5.988232 4.955803 0.000000 41 H 4.460774 6.230384 4.724365 2.501723 4.297704 42 H 6.205039 6.991434 4.582137 5.346084 4.212830 43 H 6.842649 5.654770 6.600749 8.272181 9.365793 44 H 7.148670 8.296919 3.767896 4.598418 6.605091 45 H 7.950910 6.661135 7.482258 9.248850 11.196942 46 H 5.533730 4.945340 4.346719 5.923819 9.469191 47 H 9.689195 8.460554 8.859442 10.691156 13.301588 48 H 7.840844 7.199091 6.450502 8.003922 11.903148 41 42 43 44 45 41 H 0.000000 42 H 6.127705 0.000000 43 H 10.431288 7.513829 0.000000 44 H 5.502441 4.168940 9.341232 0.000000 45 H 11.600562 9.311158 2.266876 10.393111 0.000000 46 H 8.400485 8.023818 4.774195 7.656070 4.295453 47 H 13.147590 11.272111 4.702548 11.668188 2.461195 48 H 10.446485 10.257073 6.322323 9.331775 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6299901405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2296 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000951 -0.000003239 -0.000002039 2 9 0.000000521 -0.000002424 -0.000000166 3 9 -0.000000436 0.000001263 0.000000617 4 8 -0.000000292 0.000001505 0.000000692 5 7 -0.000000028 -0.000001047 0.000003287 6 7 0.000000018 -0.000000186 -0.000001704 7 7 -0.000000233 0.000000213 0.000004399 8 7 -0.000000184 -0.000001213 0.000005424 9 7 -0.000000577 0.000002713 -0.000001126 10 6 -0.000000347 -0.000000029 0.000000309 11 6 0.000000163 -0.000000359 -0.000001601 12 6 0.000000108 -0.000001358 0.000001495 13 6 -0.000000229 0.000000261 0.000000326 14 6 -0.000000039 0.000001061 -0.000002698 15 6 0.000000329 -0.000001088 -0.000001613 16 6 0.000000324 -0.000000789 -0.000000134 17 6 -0.000000166 0.000001890 0.000001052 18 6 0.000000369 -0.000001239 -0.000001565 19 6 0.000000218 -0.000000621 0.000000392 20 6 -0.000000506 0.000002284 0.000000655 21 6 0.000000464 -0.000002298 0.000003756 22 6 0.000000572 -0.000002682 -0.000001853 23 6 -0.000000244 0.000000954 0.000000711 24 6 0.000000189 -0.000000288 -0.000001637 25 6 -0.000000376 0.000000155 0.000004889 26 6 0.000000481 -0.000001098 -0.000001969 27 6 -0.000000170 0.000001333 -0.000001183 28 6 0.000000186 -0.000000275 -0.000002022 29 6 -0.000000278 0.000002082 -0.000000971 30 6 -0.000000224 0.000001255 -0.000001330 31 6 -0.000000342 0.000002104 -0.000001249 32 1 0.000000434 -0.000001426 -0.000001898 33 1 0.000000192 -0.000001458 0.000001574 34 1 0.000000545 -0.000002532 0.000000991 35 1 -0.000000285 0.000001977 -0.000002394 36 1 -0.000000130 0.000001483 -0.000002680 37 1 0.000000111 0.000000632 -0.000004025 38 1 -0.000000419 0.000001495 0.000001842 39 1 -0.000000728 0.000002918 0.000000811 40 1 0.000000297 -0.000001606 0.000000077 41 1 -0.000000815 0.000003492 0.000000964 42 1 0.000000445 -0.000003109 0.000003425 43 1 0.000000872 -0.000003732 -0.000002089 44 1 -0.000000622 0.000001098 0.000006214 45 1 0.000000635 -0.000002348 -0.000002412 46 1 -0.000000383 0.000001913 -0.000000791 47 1 0.000000308 -0.000000960 -0.000002203 48 1 -0.000000680 0.000003323 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001715 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 0.000000077 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= -6.37D-12 DEPred=-9.28D-12 R= 6.86D-01 Trust test= 6.86D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00058 0.00253 0.00322 0.00446 0.00610 Eigenvalues --- 0.00833 0.00936 0.01338 0.01484 0.01501 Eigenvalues --- 0.01577 0.01839 0.01943 0.02092 0.02107 Eigenvalues --- 0.02148 0.02154 0.02186 0.02190 0.02193 Eigenvalues --- 0.02200 0.02210 0.02213 0.02233 0.02239 Eigenvalues --- 0.02273 0.02279 0.02284 0.02308 0.02414 Eigenvalues --- 0.02498 0.02533 0.02687 0.02814 0.04060 Eigenvalues --- 0.04885 0.05121 0.05283 0.05635 0.05702 Eigenvalues --- 0.05721 0.05819 0.06750 0.07139 0.07261 Eigenvalues --- 0.07788 0.08462 0.08830 0.09262 0.12245 Eigenvalues --- 0.14359 0.15064 0.15252 0.15933 0.15976 Eigenvalues --- 0.15994 0.16000 0.16004 0.16009 0.16015 Eigenvalues --- 0.16024 0.16043 0.16091 0.16294 0.17251 Eigenvalues --- 0.17566 0.19825 0.20334 0.21467 0.22032 Eigenvalues --- 0.22556 0.22757 0.22959 0.23634 0.24124 Eigenvalues --- 0.24247 0.24454 0.24896 0.24962 0.25038 Eigenvalues --- 0.25350 0.25965 0.26191 0.26873 0.27920 Eigenvalues --- 0.28448 0.28924 0.29673 0.30842 0.31647 Eigenvalues --- 0.32525 0.33689 0.34043 0.34146 0.34563 Eigenvalues --- 0.34572 0.34619 0.34914 0.34994 0.35260 Eigenvalues --- 0.35459 0.35486 0.35541 0.35616 0.35681 Eigenvalues --- 0.35706 0.35740 0.35926 0.36177 0.36483 Eigenvalues --- 0.37061 0.40089 0.41080 0.42025 0.42668 Eigenvalues --- 0.43107 0.43503 0.44250 0.45968 0.46271 Eigenvalues --- 0.46584 0.46970 0.47278 0.47487 0.47732 Eigenvalues --- 0.48393 0.49435 0.49812 0.50677 0.52366 Eigenvalues --- 0.52920 0.53450 0.55259 0.56548 0.60504 Eigenvalues --- 0.63486 0.65895 1.29993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.23558873D-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: 0.23178 0.76822 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 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-0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.405513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550200 2.613109 2 9 0 -3.555645 -0.925070 1.740152 3 9 0 -6.938560 -0.986902 -1.491892 4 8 0 -0.783424 0.307295 -1.221390 5 7 0 -2.204370 2.004697 0.784797 6 7 0 1.569347 -1.036720 0.238605 7 7 0 -1.995115 2.742743 -0.324921 8 7 0 -3.830441 3.466169 0.764866 9 7 0 8.697235 0.779533 -1.731520 10 6 0 -1.506738 -0.179285 -0.116397 11 6 0 -0.867490 -1.537576 0.291260 12 6 0 -1.388231 0.834171 1.047357 13 6 0 -2.976244 -0.397449 -0.489808 14 6 0 -0.783589 -2.491023 -0.903363 15 6 0 0.498885 -1.349166 0.899716 16 6 0 -3.934665 -0.764750 0.452941 17 6 0 -3.420148 -0.237125 -1.803065 18 6 0 2.669326 -0.932457 1.066500 19 6 0 -5.270032 -0.968950 0.152477 20 6 0 -4.751848 -0.432981 -2.158338 21 6 0 -3.307319 2.438460 1.413079 22 6 0 2.416520 -1.173426 2.389560 23 6 0 -5.651658 -0.795629 -1.169337 24 6 0 3.974137 -0.574150 0.479257 25 6 0 -2.994033 3.608056 -0.292381 26 6 0 5.158277 -0.666216 1.223036 27 6 0 4.034638 -0.132354 -0.848746 28 6 0 6.375586 -0.316910 0.660469 29 6 0 5.247488 0.217962 -1.422718 30 6 0 6.421314 0.127343 -0.666638 31 6 0 7.682005 0.488587 -1.256389 32 1 0 -1.519267 -1.969134 1.058041 33 1 0 -0.343984 1.144546 1.132562 34 1 0 -1.719507 0.407357 1.993884 35 1 0 -0.125529 -2.073255 -1.665987 36 1 0 -1.773740 -2.651100 -1.336022 37 1 0 -0.383465 -3.455165 -0.582695 38 1 0 -1.026872 1.242036 -1.341390 39 1 0 -2.694941 0.040119 -2.559028 40 1 0 -5.980309 -1.249810 0.919826 41 1 0 -5.093303 -0.309540 -3.178878 42 1 0 -3.675450 1.985353 2.323099 43 1 0 3.095857 -1.143122 3.228502 44 1 0 -3.115524 4.364847 -1.053964 45 1 0 5.135485 -1.024422 2.246415 46 1 0 3.117855 -0.065244 -1.422381 47 1 0 7.289723 -0.391358 1.238464 48 1 0 5.291201 0.562028 -2.449948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531020 4.239654 6.295540 0.000000 5 N 4.975600 3.364845 6.045290 2.987482 0.000000 6 N 2.561240 5.341596 8.682257 3.077904 4.877446 7 N 5.885737 4.489169 6.301566 2.864134 1.349064 8 N 7.045226 4.506626 5.880749 4.817470 2.186414 9 N 9.345178 12.848783 15.737083 9.506110 11.255126 10 C 3.802548 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569845 2.876208 6.369477 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826785 14 C 3.953190 4.138196 6.363365 2.816331 5.007993 15 C 1.744521 4.162379 7.820908 2.981152 4.309198 16 C 5.225501 1.351396 3.585403 3.725988 3.282360 17 C 6.219728 3.611926 3.610847 2.754460 3.633306 18 C 2.534987 6.261320 9.942827 4.323529 5.697293 19 C 6.536946 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144185 4.592816 21 C 5.820446 3.388507 5.775628 4.225203 1.341412 22 C 1.715252 6.012501 10.130054 5.046894 5.833383 23 C 7.480778 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642684 11.096970 5.128696 6.702071 25 C 7.009167 4.999583 6.173472 4.079813 2.086778 26 C 4.698377 8.733089 12.401900 6.498211 7.844386 27 C 4.972930 8.058734 11.025197 4.852409 6.794165 28 C 6.073655 10.008243 13.503631 7.428489 8.889374 29 C 6.290338 9.423662 12.245662 6.034932 7.974693 30 C 6.755901 10.316973 13.431635 7.228304 8.946147 31 C 8.189584 11.715906 14.696716 8.467442 10.208106 32 H 2.789340 2.387923 6.069240 3.304451 4.041702 33 H 3.266251 3.868752 7.410753 2.536767 2.078902 34 H 3.217810 2.282794 6.429083 3.350262 2.061184 35 H 4.400585 4.968482 6.901295 2.509484 5.192072 36 H 4.818520 3.951862 5.428556 3.121853 5.134176 37 H 3.891704 4.675439 7.063161 3.837187 5.915727 38 H 5.159552 4.537283 6.319720 0.973349 2.547316 39 H 6.419035 4.489471 4.494647 2.348309 3.909142 40 H 6.954452 2.580191 2.608400 5.832409 4.986759 41 H 8.326222 5.190388 2.590311 4.773605 5.423315 42 H 5.678128 2.970647 5.834067 4.872689 2.128573 43 H 2.451377 6.819473 11.090359 6.078986 6.631204 44 H 7.964962 5.998668 6.591556 4.682997 3.127547 45 H 4.424012 8.706430 12.639578 6.988035 8.073745 46 H 4.904939 7.434818 10.098800 3.924176 6.122284 47 H 6.774502 10.870076 14.500123 8.468453 9.802280 48 H 7.116495 9.901267 12.364631 6.202847 8.290262 6 7 8 9 10 6 N 0.000000 7 N 5.225638 0.000000 8 N 7.050580 2.253753 0.000000 9 N 7.614916 10.961708 13.053452 0.000000 10 C 3.213023 2.969890 4.411979 10.375404 0.000000 11 C 2.488333 4.469043 5.834453 10.047118 1.555562 12 C 3.591877 2.427778 3.601611 10.461442 1.547727 13 C 4.647758 3.294027 4.151073 11.798188 1.531822 14 C 2.992557 5.403212 6.895972 10.063220 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534487 16 C 5.514894 4.082822 4.243682 12.912070 2.561590 17 C 5.450030 3.618735 4.525152 12.160167 2.551339 18 C 1.380665 6.099193 7.854035 6.862616 4.405227 19 C 6.840257 4.972893 4.702949 14.201802 3.854640 20 C 6.787293 4.587616 4.959585 13.510374 3.842477 21 C 6.102306 2.198889 1.322884 12.519978 3.526185 22 C 2.315815 6.493636 7.949213 7.761747 4.760261 23 C 7.360934 5.157851 5.022042 14.446035 4.320756 24 C 2.460670 6.876078 8.793019 5.387731 5.527269 25 C 6.533019 1.321992 1.355537 12.114347 4.072711 26 C 3.739892 8.073920 9.903715 4.831544 6.815688 27 C 2.842160 6.700634 8.798442 4.832249 5.589757 28 C 4.878118 8.966666 10.885108 3.509109 7.921710 29 C 4.226457 7.748224 9.886615 3.508771 6.890852 30 C 5.071104 8.820055 10.876371 2.595985 7.953037 31 C 6.475041 9.979754 12.061835 1.158054 9.283245 32 H 3.328725 4.933640 5.913543 10.941377 2.140798 33 H 3.036102 2.721162 4.204820 9.491040 2.159728 34 H 3.997865 3.302551 3.914442 11.069130 2.200615 35 H 2.752177 5.337383 7.093704 9.272748 2.809998 36 H 4.032605 5.492256 6.787100 11.025741 2.769231 37 H 3.215102 6.409207 7.848722 10.085215 3.494362 38 H 3.798614 2.054951 4.152478 9.742914 1.936758 39 H 5.212531 3.575636 4.906674 11.446098 2.725144 40 H 7.583322 5.776820 5.185210 15.052513 4.715148 41 H 7.523224 5.201950 5.603920 13.908985 4.717967 42 H 6.402026 3.226326 2.155210 13.075827 3.916645 43 H 3.358726 7.324259 8.676905 7.724885 5.770720 44 H 7.266064 2.101914 2.151016 12.363447 4.910842 45 H 4.092529 8.464559 10.136480 5.635981 7.100441 46 H 2.469923 5.935627 8.095291 5.651433 4.806813 47 H 5.842852 9.923456 11.779765 3.488965 8.902716 48 H 4.861740 7.896939 10.098188 3.487766 7.225439 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059708 0.000000 15 C 1.507547 2.889630 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840423 4.494164 17 C 3.548722 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425507 5.880543 4.269908 2.216367 19 C 4.441281 4.372692 2.449614 4.853831 5.829523 20 C 4.723230 4.816230 2.436807 4.643014 6.145021 21 C 4.797927 2.527923 3.431176 6.002909 5.394148 22 C 3.914102 4.506450 6.162370 4.777039 2.434717 23 C 5.056886 5.074130 2.788933 5.161705 6.512800 24 C 4.940130 5.573248 7.019836 5.312437 3.585361 25 C 5.598245 3.473894 4.010407 6.515990 6.180260 26 C 6.159329 6.718541 8.317241 6.569419 4.720264 27 C 5.225431 5.825538 7.025068 5.364850 4.127870 28 C 7.354488 7.858215 9.422651 7.643699 5.971467 29 C 6.588823 7.107303 8.299326 6.631909 5.513512 30 C 7.537652 8.026605 9.413861 7.669584 6.301485 31 C 8.921570 9.364607 10.722452 8.981592 7.721615 32 H 1.094993 2.806385 2.643635 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642583 34 H 2.721696 1.089874 2.897555 4.203640 3.033783 35 H 2.160619 4.172503 3.509744 1.090490 2.738070 36 H 2.170086 4.239838 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722373 38 H 3.227567 2.450111 2.685731 3.766534 3.750309 39 H 3.735349 3.917144 2.133605 3.577872 4.908517 40 H 5.159343 5.044444 3.426075 5.645398 6.479986 41 H 5.604233 5.735564 3.423560 5.339520 6.999165 42 H 4.942068 2.860788 3.752209 6.229835 5.529023 43 H 4.948849 5.364152 7.159069 5.825740 3.494276 44 H 6.457699 4.456991 4.797618 7.243173 7.037809 45 H 6.334167 6.888468 8.583715 6.863488 4.839124 46 H 4.581189 5.216643 6.173985 4.623316 3.728216 47 H 8.291631 8.766147 10.410430 8.612455 6.866414 48 H 7.060597 7.544536 8.550637 6.972526 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634552 6.767539 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402350 4.185101 6.870479 4.129383 4.804878 22 C 6.652448 7.247169 1.368381 8.008086 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911141 7.745839 1.475048 9.258364 9.116998 25 C 4.534504 4.153210 7.384880 5.130990 4.785571 26 C 9.126025 9.106633 2.508039 10.487487 10.473713 27 C 8.099636 7.516351 2.484433 9.395703 8.888631 28 C 10.322059 10.101078 3.778905 11.674915 11.479501 29 C 9.423149 8.687904 3.763852 10.700852 10.047467 30 C 10.454453 9.913560 4.266656 11.771168 11.286217 31 C 11.808458 11.139269 5.704571 13.109714 12.500541 32 H 2.766013 3.846963 4.314984 3.986057 4.811906 33 H 4.123140 4.470985 3.660375 5.449164 5.722576 34 H 2.941984 4.210031 4.681560 4.229803 5.209819 35 H 4.550995 3.774212 4.071746 5.567066 4.933127 36 H 3.380577 2.959064 5.335418 4.155637 3.803339 37 H 4.574046 4.589829 4.289922 5.531753 5.540670 38 H 3.962584 2.851110 4.918154 5.012435 4.165157 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656698 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335828 4.693593 7.095692 3.997774 5.204829 43 H 7.568034 8.282259 2.213722 8.915177 9.545095 44 H 5.408745 4.672483 8.125410 5.877652 5.188097 45 H 9.249411 9.498262 2.735434 10.614257 10.840250 46 H 7.331042 6.551331 2.673530 8.582162 7.912591 47 H 11.258035 11.134452 4.655151 12.619843 12.511572 48 H 9.762361 8.771813 4.633909 10.984360 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756484 8.826323 0.000000 24 C 7.935202 2.536643 9.768462 0.000000 25 C 2.091578 7.702562 5.217707 8.163435 0.000000 26 C 9.018948 3.022460 11.072258 1.401382 9.328775 27 C 8.101190 3.766798 9.714271 1.400870 7.981380 28 C 10.095402 4.404268 12.175056 2.421977 10.203090 29 C 9.282083 4.948110 10.949107 2.422059 8.982932 30 C 10.213363 5.202953 12.118632 2.791746 10.045108 31 C 11.475770 6.616688 13.395647 4.229677 11.164147 32 H 4.769702 4.230428 4.838903 5.697232 5.924831 33 H 3.245652 3.817515 6.102002 4.693281 3.888715 34 H 2.642699 4.445465 5.187963 5.972858 4.134719 35 H 6.321393 4.870233 5.693601 4.863809 6.510945 36 H 5.984400 5.798428 4.302186 6.375503 6.461837 37 H 6.875090 4.677665 5.930527 5.330730 7.535811 38 H 3.770804 5.622401 5.056711 5.623467 3.250875 39 H 4.680244 7.217219 3.372224 7.354257 4.237608 40 H 4.581649 8.524828 2.163075 9.987072 5.829764 41 H 5.641570 9.388890 2.141564 9.781127 5.299656 42 H 1.081186 6.862536 4.882250 8.274478 3.152496 43 H 7.558052 1.079927 9.796978 2.941675 8.488644 44 H 3.135929 8.551832 5.751157 8.775406 1.080509 45 H 9.163348 2.726805 11.317340 2.162018 9.695072 46 H 7.455952 4.031232 8.803514 2.146726 7.219779 47 H 10.969761 5.068013 13.169673 3.406306 11.139769 48 H 9.611374 5.890367 11.100872 3.406729 9.087270 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805469 6.152680 8.075681 7.531701 8.391816 33 H 5.793265 4.972765 6.892848 6.217119 7.073972 34 H 7.003618 6.440654 8.236085 7.761962 8.569116 35 H 6.184239 4.662829 7.124721 5.846209 6.978716 36 H 7.651235 6.349707 8.708958 7.585293 8.679097 37 H 6.461409 5.534573 7.555056 6.775332 7.690671 38 H 6.962311 5.267878 7.825225 6.357904 7.561304 39 H 8.745052 6.945649 9.631567 8.025273 9.311007 40 H 11.157984 10.231115 12.393777 11.563100 12.578302 41 H 11.162390 9.422326 12.094464 10.502110 11.793584 42 H 9.288470 8.601787 10.444524 9.837359 10.692772 43 H 2.915974 4.304291 4.246651 5.302444 5.276824 44 H 9.947467 8.449364 10.720975 9.341981 10.443072 45 H 1.084498 3.404067 2.133929 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399635 3.328941 0.000000 34 H 9.947829 2.561954 1.782522 0.000000 35 H 8.227296 3.061646 4.270111 4.699879 0.000000 36 H 9.963689 2.502273 4.748162 4.521657 1.777465 37 H 9.003269 2.488042 4.909278 4.831444 1.774747 38 H 8.741822 4.038729 2.568322 3.507204 3.450933 39 H 10.467999 4.301452 4.513822 4.670690 3.444670 40 H 13.943341 4.520777 6.127508 4.696194 6.453134 41 H 12.943781 5.786144 6.577151 6.217227 5.484370 42 H 12.001867 4.678403 3.636344 2.534594 6.707238 43 H 6.618873 5.166486 4.632375 5.207302 5.932832 44 H 11.474014 6.864977 4.778354 5.186518 7.124873 45 H 4.587330 6.825720 5.997473 7.007473 6.639670 46 H 4.600625 5.592869 4.469413 5.940899 3.822432 47 H 2.674412 8.950991 7.787407 9.076058 8.139446 48 H 2.673186 8.068162 6.702911 8.301903 6.074559 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964132 4.801384 0.000000 39 H 3.096290 4.633122 2.389498 0.000000 40 H 4.974705 6.200470 5.988232 4.955803 0.000000 41 H 4.460776 6.230386 4.724364 2.501723 4.297704 42 H 6.205027 6.991426 4.582134 5.346073 4.212817 43 H 6.842650 5.654772 6.600742 8.272177 9.365797 44 H 7.148668 8.296918 3.767895 4.598411 6.605090 45 H 7.950933 6.661170 7.482234 9.248843 11.196942 46 H 5.533697 4.945288 4.346758 5.923821 9.469198 47 H 9.689209 8.460576 8.859423 10.691147 13.301587 48 H 7.840817 7.199049 6.450532 8.003921 11.903153 41 42 43 44 45 41 H 0.000000 42 H 6.127690 0.000000 43 H 10.431286 7.513835 0.000000 44 H 5.502433 4.168940 9.341226 0.000000 45 H 11.600560 9.311133 2.266863 10.393069 0.000000 46 H 8.400481 8.023874 4.774204 7.656138 4.295454 47 H 13.147583 11.272099 4.702543 11.668157 2.461194 48 H 10.446478 10.257127 6.322331 9.331839 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301155458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000749 -0.000003211 -0.000002015 2 9 0.000000525 -0.000002418 -0.000000129 3 9 -0.000000310 0.000001278 0.000000668 4 8 -0.000000313 0.000001421 0.000000653 5 7 0.000000066 -0.000001118 0.000003050 6 7 0.000000153 -0.000000209 -0.000001510 7 7 -0.000000352 0.000000287 0.000003979 8 7 -0.000000067 -0.000001197 0.000005340 9 7 -0.000000499 0.000002750 -0.000001155 10 6 -0.000000002 0.000000033 0.000000275 11 6 0.000000255 -0.000000449 -0.000001530 12 6 0.000000209 -0.000001420 0.000001479 13 6 -0.000000063 0.000000347 0.000000385 14 6 -0.000000045 0.000001034 -0.000002714 15 6 0.000000283 -0.000001042 -0.000001658 16 6 0.000000175 -0.000000883 0.000000258 17 6 -0.000000488 0.000001920 0.000000613 18 6 0.000000436 -0.000001132 -0.000001716 19 6 0.000000048 -0.000000602 0.000000214 20 6 -0.000000537 0.000002245 0.000000787 21 6 0.000000151 -0.000002016 0.000003959 22 6 0.000000682 -0.000002699 -0.000002010 23 6 -0.000000200 0.000000993 0.000000568 24 6 0.000000130 -0.000000332 -0.000001599 25 6 -0.000000255 0.000000004 0.000005208 26 6 0.000000329 -0.000001119 -0.000002063 27 6 -0.000000181 0.000001324 -0.000001054 28 6 0.000000180 -0.000000352 -0.000001953 29 6 -0.000000380 0.000002122 -0.000000939 30 6 -0.000000165 0.000001276 -0.000001371 31 6 -0.000000399 0.000002086 -0.000001235 32 1 0.000000395 -0.000001442 -0.000001897 33 1 0.000000201 -0.000001434 0.000001594 34 1 0.000000465 -0.000002594 0.000001055 35 1 -0.000000269 0.000002003 -0.000002405 36 1 -0.000000161 0.000001477 -0.000002693 37 1 0.000000105 0.000000659 -0.000004025 38 1 -0.000000448 0.000001532 0.000001900 39 1 -0.000000653 0.000002904 0.000000841 40 1 0.000000334 -0.000001595 0.000000112 41 1 -0.000000774 0.000003476 0.000001040 42 1 0.000000425 -0.000003148 0.000003494 43 1 0.000000916 -0.000003736 -0.000002065 44 1 -0.000000617 0.000001037 0.000006245 45 1 0.000000654 -0.000002408 -0.000002439 46 1 -0.000000355 0.000001969 -0.000000773 47 1 0.000000341 -0.000001007 -0.000002222 48 1 -0.000000675 0.000003386 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000027 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 67 DE= 5.46D-12 DEPred=-4.41D-11 R=-1.24D-01 Trust test=-1.24D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00098 0.00245 0.00336 0.00455 0.00574 Eigenvalues --- 0.00804 0.00921 0.01274 0.01466 0.01490 Eigenvalues --- 0.01576 0.01838 0.01945 0.02093 0.02107 Eigenvalues --- 0.02148 0.02154 0.02186 0.02188 0.02194 Eigenvalues --- 0.02199 0.02209 0.02212 0.02232 0.02238 Eigenvalues --- 0.02272 0.02279 0.02284 0.02306 0.02430 Eigenvalues --- 0.02459 0.02506 0.02675 0.02807 0.04058 Eigenvalues --- 0.04876 0.05089 0.05277 0.05635 0.05698 Eigenvalues --- 0.05718 0.05825 0.06724 0.07005 0.07048 Eigenvalues --- 0.07743 0.08415 0.08792 0.09229 0.12090 Eigenvalues --- 0.13882 0.14927 0.15141 0.15942 0.15979 Eigenvalues --- 0.15995 0.16000 0.16004 0.16008 0.16015 Eigenvalues --- 0.16022 0.16038 0.16091 0.16286 0.17255 Eigenvalues --- 0.17496 0.19473 0.20298 0.21019 0.22023 Eigenvalues --- 0.22458 0.22760 0.22998 0.23663 0.24046 Eigenvalues --- 0.24244 0.24443 0.24885 0.24954 0.25034 Eigenvalues --- 0.25340 0.25961 0.26185 0.26874 0.27922 Eigenvalues --- 0.28160 0.28889 0.29629 0.30876 0.31378 Eigenvalues --- 0.32453 0.33653 0.34064 0.34146 0.34549 Eigenvalues --- 0.34574 0.34632 0.34887 0.35006 0.35190 Eigenvalues --- 0.35439 0.35485 0.35517 0.35615 0.35666 Eigenvalues --- 0.35698 0.35754 0.35931 0.36175 0.36488 Eigenvalues --- 0.36975 0.40046 0.40731 0.41994 0.42452 Eigenvalues --- 0.42858 0.43392 0.44271 0.45862 0.46097 Eigenvalues --- 0.46532 0.46788 0.47271 0.47490 0.47684 Eigenvalues --- 0.48259 0.49123 0.49729 0.50465 0.52369 Eigenvalues --- 0.52919 0.53343 0.55226 0.56526 0.60393 Eigenvalues --- 0.63358 0.65778 1.30066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.64379016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72081 0.27919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 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2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 -0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 -0.00000 1.95010 A7 1.79327 0.00000 -0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 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-0.00403 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13698 0.00000 -0.00000 0.00000 0.00000 -3.13698 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 0.00000 0.00000 -0.00699 D85 0.00515 -0.00000 -0.00000 0.00000 0.00000 0.00515 D86 -3.12667 0.00000 0.00000 0.00000 0.00000 -3.12667 D87 3.13891 -0.00000 -0.00000 0.00000 0.00000 3.13891 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95732 0.00000 0.00001 0.00000 0.00001 -2.95730 D90 0.18434 0.00000 0.00001 0.00000 0.00001 0.18435 D91 0.19240 0.00000 0.00001 0.00000 0.00001 0.19241 D92 -2.94913 0.00000 0.00001 0.00000 0.00001 -2.94912 D93 3.14104 -0.00000 -0.00000 0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 -0.00000 0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 0.00000 0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13350 0.00000 0.00000 -0.00000 0.00000 -3.13350 D102 0.02102 0.00000 0.00000 0.00000 0.00000 0.02102 D103 0.00803 -0.00000 0.00000 -0.00000 0.00000 0.00803 D104 -3.12064 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13521 D106 -0.00349 0.00000 -0.00000 0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 0.00000 -0.00000 -0.00000 -0.00000 3.12441 D112 -0.01065 -0.00000 -0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.702282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550199 2.613111 2 9 0 -3.555645 -0.925069 1.740153 3 9 0 -6.938559 -0.986904 -1.491892 4 8 0 -0.783423 0.307294 -1.221389 5 7 0 -2.204371 2.004699 0.784794 6 7 0 1.569347 -1.036719 0.238607 7 7 0 -1.995114 2.742744 -0.324924 8 7 0 -3.830444 3.466168 0.764857 9 7 0 8.697234 0.779534 -1.731521 10 6 0 -1.506737 -0.179285 -0.116396 11 6 0 -0.867490 -1.537574 0.291263 12 6 0 -1.388232 0.834173 1.047357 13 6 0 -2.976244 -0.397449 -0.489807 14 6 0 -0.783590 -2.491023 -0.903358 15 6 0 0.498885 -1.349164 0.899719 16 6 0 -3.934664 -0.764750 0.452942 17 6 0 -3.420147 -0.237126 -1.803064 18 6 0 2.669327 -0.932456 1.066501 19 6 0 -5.270032 -0.968951 0.152477 20 6 0 -4.751847 -0.432983 -2.158337 21 6 0 -3.307322 2.438460 1.413073 22 6 0 2.416522 -1.173425 2.389561 23 6 0 -5.651657 -0.795631 -1.169337 24 6 0 3.974137 -0.574150 0.479257 25 6 0 -2.994034 3.608055 -0.292389 26 6 0 5.158279 -0.666230 1.223031 27 6 0 4.034637 -0.132339 -0.848741 28 6 0 6.375589 -0.316924 0.660463 29 6 0 5.247486 0.217977 -1.422713 30 6 0 6.421314 0.127343 -0.666639 31 6 0 7.682005 0.488588 -1.256389 32 1 0 -1.519267 -1.969131 1.058045 33 1 0 -0.343985 1.144549 1.132562 34 1 0 -1.719508 0.407361 1.993884 35 1 0 -0.125530 -2.073257 -1.665983 36 1 0 -1.773741 -2.651101 -1.336017 37 1 0 -0.383465 -3.455166 -0.582689 38 1 0 -1.026872 1.242036 -1.341389 39 1 0 -2.694940 0.040117 -2.559027 40 1 0 -5.980308 -1.249810 0.919827 41 1 0 -5.093302 -0.309543 -3.178878 42 1 0 -3.675455 1.985353 2.323092 43 1 0 3.095859 -1.143121 3.228503 44 1 0 -3.115524 4.364845 -1.053972 45 1 0 5.135490 -1.024449 2.246406 46 1 0 3.117851 -0.065218 -1.422372 47 1 0 7.289727 -0.391384 1.238454 48 1 0 5.291197 0.562055 -2.449939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445422 0.000000 3 F 8.741159 4.679107 0.000000 4 O 4.531021 4.239654 6.295540 0.000000 5 N 4.975604 3.364846 6.045290 2.987482 0.000000 6 N 2.561240 5.341596 8.682256 3.077903 4.877447 7 N 5.885740 4.489171 6.301567 2.864133 1.349064 8 N 7.045232 4.506626 5.880743 4.817468 2.186414 9 N 9.345177 12.848783 15.737082 9.506109 11.255126 10 C 3.802549 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351438 2.387200 3.818183 12 C 3.569849 2.876209 6.369477 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953188 4.138194 6.363363 2.816332 5.007993 15 C 1.744521 4.162379 7.820908 2.981152 4.309199 16 C 5.225503 1.351396 3.585403 3.725988 3.282360 17 C 6.219729 3.611926 3.610847 2.754461 3.633305 18 C 2.534987 6.261321 9.942827 4.323529 5.697295 19 C 6.536948 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144186 4.592815 21 C 5.820452 3.388506 5.775623 4.225201 1.341412 22 C 1.715252 6.012503 10.130055 5.046894 5.833386 23 C 7.480780 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642684 11.096970 5.128696 6.702072 25 C 7.009171 4.999584 6.173470 4.079812 2.086778 26 C 4.698377 8.733091 12.401901 6.498213 7.844395 27 C 4.972930 8.058732 11.025196 4.852406 6.794158 28 C 6.073655 10.008245 13.503631 7.428490 8.889381 29 C 6.290337 9.423661 12.245661 6.034929 7.974686 30 C 6.755901 10.316973 13.431635 7.228303 8.946148 31 C 8.189584 11.715906 14.696715 8.467441 10.208107 32 H 2.789340 2.387922 6.069240 3.304451 4.041702 33 H 3.266255 3.868752 7.410753 2.536767 2.078902 34 H 3.217815 2.282794 6.429083 3.350262 2.061184 35 H 4.400585 4.968480 6.901293 2.509484 5.192072 36 H 4.818519 3.951859 5.428554 3.121854 5.134175 37 H 3.891702 4.675437 7.063159 3.837187 5.915727 38 H 5.159553 4.537283 6.319721 0.973349 2.547315 39 H 6.419037 4.489471 4.494647 2.348309 3.909141 40 H 6.954454 2.580191 2.608400 5.832409 4.986759 41 H 8.326223 5.190388 2.590311 4.773605 5.423314 42 H 5.678134 2.970645 5.834060 4.872687 2.128573 43 H 2.451377 6.819475 11.090360 6.078986 6.631208 44 H 7.964966 5.998669 6.591554 4.682995 3.127547 45 H 4.424012 8.706434 12.639578 6.988038 8.073760 46 H 4.904938 7.434814 10.098798 3.924169 6.122269 47 H 6.774502 10.870079 14.500123 8.468455 9.802291 48 H 7.116495 9.901263 12.364629 6.202842 8.290250 6 7 8 9 10 6 N 0.000000 7 N 5.225638 0.000000 8 N 7.050580 2.253753 0.000000 9 N 7.614916 10.961707 13.053453 0.000000 10 C 3.213023 2.969890 4.411977 10.375404 0.000000 11 C 2.488333 4.469043 5.834451 10.047118 1.555562 12 C 3.591878 2.427778 3.601611 10.461443 1.547727 13 C 4.647757 3.294028 4.151069 11.798187 1.531822 14 C 2.992557 5.403212 6.895969 10.063221 2.546839 15 C 1.296372 4.946058 6.476782 8.869482 2.534487 16 C 5.514893 4.082824 4.243680 12.912070 2.561590 17 C 5.450030 3.618736 4.525146 12.160166 2.551339 18 C 1.380665 6.099194 7.854038 6.862616 4.405227 19 C 6.840257 4.972895 4.702945 14.201802 3.854640 20 C 6.787293 4.587617 4.959579 13.510373 3.842477 21 C 6.102307 2.198889 1.322884 12.519979 3.526183 22 C 2.315815 6.493638 7.949218 7.761746 4.760262 23 C 7.360933 5.157853 5.022037 14.446034 4.320756 24 C 2.460670 6.876078 8.793022 5.387731 5.527269 25 C 6.533018 1.321992 1.355537 12.114346 4.072710 26 C 3.739891 8.073927 9.903726 4.831544 6.815690 27 C 2.842161 6.700625 8.798434 4.832249 5.589755 28 C 4.878117 8.966673 10.885118 3.509109 7.921712 29 C 4.226458 7.748215 9.886608 3.508771 6.890850 30 C 5.071104 8.820054 10.876373 2.595985 7.953037 31 C 6.475041 9.979753 12.061837 1.158054 9.283244 32 H 3.328725 4.933640 5.913541 10.941377 2.140798 33 H 3.036104 2.721161 4.204821 9.491041 2.159728 34 H 3.997867 3.302551 3.914442 11.069132 2.200615 35 H 2.752178 5.337383 7.093702 9.272749 2.809998 36 H 4.032605 5.492256 6.787096 11.025742 2.769231 37 H 3.215103 6.409207 7.848720 10.085217 3.494362 38 H 3.798613 2.054950 4.152476 9.742913 1.936758 39 H 5.212531 3.575635 4.906669 11.446097 2.725144 40 H 7.583322 5.776822 5.185208 15.052513 4.715148 41 H 7.523223 5.201950 5.603913 13.908984 4.717967 42 H 6.402027 3.226326 2.155210 13.075830 3.916643 43 H 3.358726 7.324261 8.676910 7.724884 5.770721 44 H 7.266063 2.101914 2.151016 12.363446 4.910841 45 H 4.092527 8.464573 10.136499 5.635981 7.100445 46 H 2.469925 5.935609 8.095274 5.651433 4.806808 47 H 5.842850 9.923466 11.779780 3.488965 8.902719 48 H 4.861741 7.896924 10.098174 3.487766 7.225436 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507547 2.889631 3.861743 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840421 4.494164 17 C 3.548722 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425509 5.880544 4.269907 2.216367 19 C 4.441280 4.372692 2.449614 4.853829 5.829523 20 C 4.723230 4.816230 2.436807 4.643013 6.145021 21 C 4.797926 2.527923 3.431173 6.002906 5.394149 22 C 3.914102 4.506453 6.162371 4.777038 2.434717 23 C 5.056886 5.074129 2.788933 5.161703 6.512800 24 C 4.940129 5.573250 7.019836 5.312438 3.585361 25 C 5.598244 3.473894 4.010405 6.515988 6.180260 26 C 6.159328 6.718548 8.317242 6.569415 4.720263 27 C 5.225432 5.825533 7.025066 5.364856 4.127870 28 C 7.354487 7.858220 9.422652 7.643696 5.971466 29 C 6.588824 7.107298 8.299324 6.631914 5.513513 30 C 7.537652 8.026606 9.413861 7.669584 6.301485 31 C 8.921571 9.364608 10.722452 8.981593 7.721615 32 H 1.094993 2.806385 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642584 34 H 2.721696 1.089874 2.897555 4.203640 3.033784 35 H 2.160619 4.172503 3.509742 1.090490 2.738071 36 H 2.170086 4.239837 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766535 3.750308 39 H 3.735350 3.917144 2.133605 3.577873 4.908517 40 H 5.159342 5.044444 3.426075 5.645396 6.479986 41 H 5.604233 5.735564 3.423560 5.339519 6.999165 42 H 4.942066 2.860788 3.752205 6.229832 5.529025 43 H 4.948849 5.364156 7.159070 5.825740 3.494276 44 H 6.457698 4.456991 4.797617 7.243171 7.037809 45 H 6.334165 6.888479 8.583718 6.863480 4.839123 46 H 4.581192 5.216632 6.173981 4.623327 3.728217 47 H 8.291629 8.766156 10.410431 8.612450 6.866413 48 H 7.060599 7.544528 8.550634 6.972534 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634552 6.767539 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402347 4.185096 6.870483 4.129380 4.804873 22 C 6.652449 7.247170 1.368381 8.008087 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911142 7.745838 1.475048 9.258365 9.116997 25 C 4.534504 4.153207 7.384882 5.130989 4.785567 26 C 9.126027 9.106634 2.508039 10.487488 10.473713 27 C 8.099634 7.516349 2.484433 9.395702 8.888629 28 C 10.322061 10.101078 3.778905 11.674916 11.479501 29 C 9.423147 8.687902 3.763852 10.700850 10.047465 30 C 10.454453 9.913560 4.266656 11.771168 11.286216 31 C 11.808458 11.139268 5.704570 13.109713 12.500540 32 H 2.766013 3.846964 4.314984 3.986057 4.811907 33 H 4.123140 4.470984 3.660378 5.449164 5.722576 34 H 2.941983 4.210030 4.681563 4.229803 5.209818 35 H 4.550993 3.774211 4.071747 5.567063 4.933126 36 H 3.380574 2.959064 5.335418 4.155634 3.803338 37 H 4.574044 4.589829 4.289922 5.531751 5.540669 38 H 3.962584 2.851111 4.918154 5.012435 4.165157 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656698 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335824 4.693587 7.095696 3.997768 5.204822 43 H 7.568036 8.282260 2.213722 8.915178 9.545096 44 H 5.408745 4.672480 8.125411 5.877652 5.188095 45 H 9.249414 9.498263 2.735434 10.614259 10.840251 46 H 7.331038 6.551328 2.673530 8.582160 7.912588 47 H 11.258037 11.134453 4.655150 12.619845 12.511573 48 H 9.762358 8.771810 4.633909 10.984357 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756479 8.826324 0.000000 24 C 7.935205 2.536643 9.768461 0.000000 25 C 2.091578 7.702566 5.217705 8.163436 0.000000 26 C 9.018959 3.022461 11.072258 1.401382 9.328785 27 C 8.101183 3.766796 9.714269 1.400870 7.981371 28 C 10.095412 4.404269 12.175056 2.421977 10.203099 29 C 9.282078 4.948109 10.949106 2.422059 8.982923 30 C 10.213365 5.202953 12.118632 2.791746 10.045108 31 C 11.475772 6.616687 13.395647 4.229677 11.164147 32 H 4.769701 4.230428 4.838903 5.697232 5.924830 33 H 3.245653 3.817518 6.102002 4.693284 3.888715 34 H 2.642699 4.445469 5.187963 5.972860 4.134719 35 H 6.321391 4.870233 5.693599 4.863810 6.510943 36 H 5.984396 5.798427 4.302184 6.375504 6.461834 37 H 6.875088 4.677664 5.930525 5.330730 7.535809 38 H 3.770802 5.622402 5.056712 5.623466 3.250873 39 H 4.680239 7.217219 3.372224 7.354256 4.237604 40 H 4.581646 8.524829 2.163075 9.987072 5.829764 41 H 5.641565 9.388890 2.141564 9.781126 5.299653 42 H 1.081186 6.862542 4.882244 8.274482 3.152496 43 H 7.558058 1.079927 9.796979 2.941675 8.488648 44 H 3.135930 8.551835 5.751156 8.775407 1.080509 45 H 9.163365 2.726806 11.317341 2.162018 9.695088 46 H 7.455938 4.031230 8.803511 2.146726 7.219760 47 H 10.969775 5.068014 13.169674 3.406306 11.139782 48 H 9.611363 5.890366 11.100870 3.406729 9.087254 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805468 6.152681 8.075680 7.531702 8.391816 33 H 5.793273 4.972759 6.892855 6.217114 7.073974 34 H 7.003626 6.440650 8.236091 7.761959 8.569118 35 H 6.184235 4.662835 7.124718 5.846215 6.978718 36 H 7.651231 6.349712 8.708955 7.585298 8.679098 37 H 6.461402 5.534581 7.555051 6.775339 7.690673 38 H 6.962314 5.267872 7.825228 6.357898 7.561303 39 H 8.745053 6.945648 9.631568 8.025271 9.311006 40 H 11.157985 10.231114 12.393778 11.563098 12.578302 41 H 11.162390 9.422325 12.094464 10.502108 11.793583 42 H 9.288482 8.601782 10.444535 9.837355 10.692775 43 H 2.915976 4.304289 4.246652 5.302442 5.276823 44 H 9.947476 8.449354 10.720983 9.341971 10.443071 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399636 3.328940 0.000000 34 H 9.947830 2.561954 1.782522 0.000000 35 H 8.227297 3.061646 4.270112 4.699879 0.000000 36 H 9.963690 2.502273 4.748162 4.521656 1.777465 37 H 9.003270 2.488042 4.909279 4.831444 1.774747 38 H 8.741821 4.038729 2.568321 3.507204 3.450934 39 H 10.467998 4.301453 4.513822 4.670689 3.444669 40 H 13.943341 4.520776 6.127508 4.696194 6.453132 41 H 12.943780 5.786145 6.577151 6.217226 5.484369 42 H 12.001870 4.678401 3.636345 2.534594 6.707236 43 H 6.618872 5.166485 4.632378 5.207307 5.932832 44 H 11.474013 6.864977 4.778354 5.186518 7.124871 45 H 4.587330 6.825717 5.997487 7.007485 6.639662 46 H 4.600625 5.592872 4.469400 5.940891 3.822445 47 H 2.674411 8.950989 7.787417 9.076067 8.139441 48 H 2.673186 8.068164 6.702902 8.301896 6.074569 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964133 4.801385 0.000000 39 H 3.096291 4.633123 2.389498 0.000000 40 H 4.974701 6.200468 5.988233 4.955803 0.000000 41 H 4.460775 6.230385 4.724364 2.501723 4.297704 42 H 6.205022 6.991424 4.582133 5.346068 4.212812 43 H 6.842650 5.654771 6.600742 8.272177 9.365799 44 H 7.148666 8.296916 3.767893 4.598407 6.605090 45 H 7.950925 6.661158 7.482241 9.248844 11.196945 46 H 5.533708 4.945304 4.346745 5.923818 9.469195 47 H 9.689204 8.460568 8.859428 10.691148 13.301589 48 H 7.840825 7.199061 6.450523 8.003918 11.903151 41 42 43 44 45 41 H 0.000000 42 H 6.127684 0.000000 43 H 10.431287 7.513842 0.000000 44 H 5.502430 4.168940 9.341229 0.000000 45 H 11.600559 9.311152 2.266868 10.393085 0.000000 46 H 8.400479 8.023862 4.774201 7.656118 4.295454 47 H 13.147583 11.272114 4.702545 11.668170 2.461194 48 H 10.446476 10.257117 6.322329 9.331821 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301550584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2308 2046. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000737 -0.000003068 -0.000001944 2 9 0.000000511 -0.000002415 -0.000000097 3 9 -0.000000284 0.000001282 0.000000673 4 8 -0.000000331 0.000001374 0.000000662 5 7 0.000000083 -0.000001198 0.000003165 6 7 0.000000154 -0.000000159 -0.000001530 7 7 -0.000000324 0.000000203 0.000003827 8 7 -0.000000013 -0.000001298 0.000005263 9 7 -0.000000521 0.000002746 -0.000001141 10 6 0.000000042 -0.000000009 0.000000261 11 6 0.000000174 -0.000000445 -0.000001556 12 6 0.000000219 -0.000001445 0.000001475 13 6 -0.000000073 0.000000367 0.000000384 14 6 -0.000000044 0.000001009 -0.000002748 15 6 0.000000375 -0.000001153 -0.000001712 16 6 0.000000127 -0.000000890 0.000000210 17 6 -0.000000486 0.000001929 0.000000625 18 6 0.000000307 -0.000001072 -0.000001734 19 6 0.000000090 -0.000000602 0.000000231 20 6 -0.000000526 0.000002252 0.000000808 21 6 0.000000100 -0.000001884 0.000003937 22 6 0.000000730 -0.000002838 -0.000001963 23 6 -0.000000232 0.000000985 0.000000570 24 6 0.000000160 -0.000000300 -0.000001606 25 6 -0.000000382 0.000000187 0.000005406 26 6 0.000000328 -0.000001115 -0.000002026 27 6 -0.000000228 0.000001292 -0.000001063 28 6 0.000000166 -0.000000359 -0.000001795 29 6 -0.000000463 0.000002082 -0.000001005 30 6 -0.000000219 0.000001268 -0.000001359 31 6 -0.000000207 0.000002133 -0.000001332 32 1 0.000000411 -0.000001424 -0.000001909 33 1 0.000000215 -0.000001429 0.000001593 34 1 0.000000463 -0.000002598 0.000001054 35 1 -0.000000267 0.000002010 -0.000002394 36 1 -0.000000143 0.000001474 -0.000002684 37 1 0.000000110 0.000000665 -0.000004017 38 1 -0.000000448 0.000001555 0.000001890 39 1 -0.000000640 0.000002903 0.000000843 40 1 0.000000335 -0.000001594 0.000000101 41 1 -0.000000784 0.000003478 0.000001031 42 1 0.000000451 -0.000003140 0.000003470 43 1 0.000000908 -0.000003740 -0.000002082 44 1 -0.000000589 0.000001010 0.000006240 45 1 0.000000647 -0.000002353 -0.000002452 46 1 -0.000000343 0.000001926 -0.000000771 47 1 0.000000359 -0.000000957 -0.000002220 48 1 -0.000000653 0.000003352 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000048 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 68 DE= 1.32D-11 DEPred=-4.70D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00060 0.00254 0.00380 0.00460 0.00562 Eigenvalues --- 0.00826 0.00936 0.01346 0.01486 0.01497 Eigenvalues --- 0.01570 0.01838 0.01935 0.02092 0.02107 Eigenvalues --- 0.02148 0.02154 0.02185 0.02189 0.02195 Eigenvalues --- 0.02199 0.02210 0.02212 0.02234 0.02240 Eigenvalues --- 0.02272 0.02278 0.02285 0.02307 0.02418 Eigenvalues --- 0.02485 0.02511 0.02656 0.02806 0.04057 Eigenvalues --- 0.04876 0.05084 0.05281 0.05636 0.05694 Eigenvalues --- 0.05721 0.05816 0.06744 0.07070 0.07142 Eigenvalues --- 0.07783 0.08475 0.08812 0.09246 0.12197 Eigenvalues --- 0.14334 0.15054 0.15178 0.15937 0.15978 Eigenvalues --- 0.15994 0.16000 0.16004 0.16009 0.16015 Eigenvalues --- 0.16024 0.16039 0.16092 0.16295 0.17243 Eigenvalues --- 0.17634 0.19915 0.20346 0.21233 0.22026 Eigenvalues --- 0.22511 0.22756 0.22988 0.23663 0.24110 Eigenvalues --- 0.24256 0.24492 0.24882 0.24955 0.25032 Eigenvalues --- 0.25372 0.25964 0.26225 0.26905 0.27933 Eigenvalues --- 0.28409 0.28878 0.29663 0.30894 0.31599 Eigenvalues --- 0.32532 0.33651 0.34073 0.34175 0.34562 Eigenvalues --- 0.34574 0.34648 0.34904 0.35002 0.35234 Eigenvalues --- 0.35456 0.35485 0.35541 0.35618 0.35680 Eigenvalues --- 0.35707 0.35745 0.35934 0.36187 0.36500 Eigenvalues --- 0.37092 0.40106 0.41041 0.42000 0.42668 Eigenvalues --- 0.43042 0.43455 0.44291 0.45949 0.46166 Eigenvalues --- 0.46539 0.46790 0.47284 0.47497 0.47682 Eigenvalues --- 0.48273 0.49421 0.49909 0.50597 0.52361 Eigenvalues --- 0.52920 0.53344 0.55209 0.56510 0.60447 Eigenvalues --- 0.63373 0.65800 1.30020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.40531311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45430 0.54570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71729 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 -0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 -0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.228642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550204 2.613107 2 9 0 -3.555643 -0.925067 1.740153 3 9 0 -6.938563 -0.986900 -1.491885 4 8 0 -0.783425 0.307291 -1.221395 5 7 0 -2.204366 2.004697 0.784793 6 7 0 1.569346 -1.036722 0.238604 7 7 0 -1.995113 2.742741 -0.324927 8 7 0 -3.830433 3.466173 0.764866 9 7 0 8.697233 0.779542 -1.731514 10 6 0 -1.506737 -0.179288 -0.116400 11 6 0 -0.867491 -1.537578 0.291258 12 6 0 -1.388228 0.834170 1.047353 13 6 0 -2.976245 -0.397450 -0.489808 14 6 0 -0.783590 -2.491025 -0.903364 15 6 0 0.498884 -1.349169 0.899714 16 6 0 -3.934664 -0.764749 0.452943 17 6 0 -3.420150 -0.237128 -1.803065 18 6 0 2.669325 -0.932459 1.066499 19 6 0 -5.270033 -0.968947 0.152481 20 6 0 -4.751851 -0.432983 -2.158336 21 6 0 -3.307311 2.438464 1.413079 22 6 0 2.416519 -1.173429 2.389559 23 6 0 -5.651660 -0.795628 -1.169333 24 6 0 3.974135 -0.574151 0.479258 25 6 0 -2.994029 3.608056 -0.292385 26 6 0 5.158275 -0.666219 1.223037 27 6 0 4.034637 -0.132349 -0.848744 28 6 0 6.375585 -0.316910 0.660470 29 6 0 5.247486 0.217969 -1.422714 30 6 0 6.421313 0.127347 -0.666635 31 6 0 7.682004 0.488594 -1.256384 32 1 0 -1.519269 -1.969135 1.058039 33 1 0 -0.343981 1.144544 1.132556 34 1 0 -1.719503 0.407358 1.993881 35 1 0 -0.125529 -2.073259 -1.665988 36 1 0 -1.773741 -2.651101 -1.336025 37 1 0 -0.383467 -3.455169 -0.582696 38 1 0 -1.026873 1.242032 -1.341395 39 1 0 -2.694944 0.040113 -2.559029 40 1 0 -5.980309 -1.249805 0.919832 41 1 0 -5.093308 -0.309544 -3.178875 42 1 0 -3.675440 1.985359 2.323101 43 1 0 3.095855 -1.143125 3.228502 44 1 0 -3.115521 4.364846 -1.053968 45 1 0 5.135484 -1.024429 2.246414 46 1 0 3.117853 -0.065237 -1.422378 47 1 0 7.289722 -0.391360 1.238465 48 1 0 5.291199 0.562039 -2.449943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531023 4.239654 6.295540 0.000000 5 N 4.975601 3.364844 6.045290 2.987482 0.000000 6 N 2.561240 5.341595 8.682257 3.077905 4.877443 7 N 5.885739 4.489167 6.301563 2.864133 1.349064 8 N 7.045226 4.506627 5.880754 4.817471 2.186414 9 N 9.345178 12.848780 15.737085 9.506109 11.255117 10 C 3.802548 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351438 2.387200 3.818183 12 C 3.569846 2.876208 6.369477 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826785 14 C 3.953189 4.138199 6.363367 2.816330 5.007993 15 C 1.744521 4.162378 7.820908 2.981153 4.309197 16 C 5.225499 1.351396 3.585403 3.725988 3.282360 17 C 6.219727 3.611927 3.610847 2.754461 3.633307 18 C 2.534987 6.261317 9.942827 4.323531 5.697289 19 C 6.536944 2.337041 2.342702 4.862712 4.317487 20 C 7.373945 4.107466 2.352166 4.144186 4.592817 21 C 5.820445 3.388508 5.775632 4.225205 1.341412 22 C 1.715252 6.012498 10.130052 5.046896 5.833381 23 C 7.480777 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642680 11.096970 5.128697 6.702066 25 C 7.009169 4.999582 6.173472 4.079814 2.086778 26 C 4.698377 8.733086 12.401900 6.498212 7.844382 27 C 4.972930 8.058731 11.025199 4.852409 6.794157 28 C 6.073655 10.008240 13.503631 7.428490 8.889369 29 C 6.290337 9.423659 12.245664 6.034931 7.974684 30 C 6.755901 10.316969 13.431637 7.228304 8.946140 31 C 8.189584 11.715903 14.696718 8.467442 10.208098 32 H 2.789340 2.387924 6.069238 3.304451 4.041703 33 H 3.266253 3.868752 7.410753 2.536767 2.078902 34 H 3.217809 2.282793 6.429083 3.350262 2.061184 35 H 4.400585 4.968484 6.901299 2.509483 5.192072 36 H 4.818520 3.951865 5.428558 3.121850 5.134176 37 H 3.891704 4.675441 7.063162 3.837187 5.915727 38 H 5.159555 4.537282 6.319720 0.973349 2.547316 39 H 6.419036 4.489471 4.494647 2.348309 3.909143 40 H 6.954449 2.580191 2.608400 5.832409 4.986758 41 H 8.326221 5.190388 2.590311 4.773605 5.423316 42 H 5.678125 2.970650 5.834074 4.872691 2.128573 43 H 2.451377 6.819469 11.090357 6.078988 6.631202 44 H 7.964964 5.998666 6.591555 4.682997 3.127547 45 H 4.424012 8.706427 12.639577 6.988037 8.073744 46 H 4.904939 7.434815 10.098802 3.924174 6.122275 47 H 6.774502 10.870072 14.500123 8.468454 9.802276 48 H 7.116495 9.901263 12.364634 6.202845 8.290252 6 7 8 9 10 6 N 0.000000 7 N 5.225637 0.000000 8 N 7.050577 2.253753 0.000000 9 N 7.614916 10.961702 13.053441 0.000000 10 C 3.213022 2.969889 4.411981 10.375402 0.000000 11 C 2.488334 4.469043 5.834454 10.047119 1.555562 12 C 3.591874 2.427778 3.601611 10.461435 1.547727 13 C 4.647758 3.294025 4.151076 11.798188 1.531822 14 C 2.992558 5.403210 6.895974 10.063223 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514893 4.082820 4.243685 12.912069 2.561590 17 C 5.450031 3.618734 4.525157 12.160169 2.551339 18 C 1.380664 6.099192 7.854031 6.862616 4.405226 19 C 6.840257 4.972891 4.702952 14.201802 3.854640 20 C 6.787294 4.587615 4.959591 13.510376 3.842477 21 C 6.102302 2.198889 1.322884 12.519967 3.526187 22 C 2.315814 6.493637 7.949210 7.761747 4.760261 23 C 7.360934 5.157850 5.022047 14.446036 4.320756 24 C 2.460670 6.876075 8.793013 5.387731 5.527268 25 C 6.533017 1.321992 1.355537 12.114339 4.072711 26 C 3.739892 8.073919 9.903709 4.831544 6.815687 27 C 2.842160 6.700628 8.798433 4.832249 5.589755 28 C 4.878118 8.966664 10.885101 3.509109 7.921709 29 C 4.226457 7.748216 9.886605 3.508771 6.890850 30 C 5.071104 8.820050 10.876362 2.595985 7.953035 31 C 6.475041 9.979748 12.061825 1.158054 9.283243 32 H 3.328725 4.933639 5.913545 10.941377 2.140798 33 H 3.036098 2.721163 4.204820 9.491031 2.159728 34 H 3.997861 3.302551 3.914442 11.069122 2.200615 35 H 2.752178 5.337382 7.093707 9.272750 2.809998 36 H 4.032606 5.492254 6.787103 11.025744 2.769231 37 H 3.215105 6.409206 7.848724 10.085221 3.494362 38 H 3.798615 2.054950 4.152480 9.742912 1.936758 39 H 5.212533 3.575635 4.906679 11.446101 2.725144 40 H 7.583321 5.776818 5.185213 15.052512 4.715148 41 H 7.523225 5.201948 5.603926 13.908989 4.717967 42 H 6.402022 3.226326 2.155210 13.075815 3.916648 43 H 3.358726 7.324259 8.676901 7.724884 5.770720 44 H 7.266063 2.101914 2.151016 12.363440 4.910842 45 H 4.092529 8.464560 10.136477 5.635981 7.100441 46 H 2.469923 5.935618 8.095281 5.651433 4.806811 47 H 5.842851 9.923454 11.779758 3.488965 8.902715 48 H 4.861740 7.896930 10.098176 3.487767 7.225437 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840425 4.494163 17 C 3.548722 3.660774 1.395492 3.583429 4.888811 18 C 3.670999 4.425504 5.880543 4.269908 2.216367 19 C 4.441281 4.372692 2.449614 4.853833 5.829522 20 C 4.723229 4.816230 2.436807 4.643015 6.145021 21 C 4.797928 2.527923 3.431180 6.002911 5.394147 22 C 3.914102 4.506448 6.162369 4.777039 2.434717 23 C 5.056886 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573243 7.019836 5.312439 3.585361 25 C 5.598245 3.473894 4.010408 6.515990 6.180260 26 C 6.159329 6.718537 8.317240 6.569419 4.720264 27 C 5.225431 5.825531 7.025068 5.364854 4.127870 28 C 7.354488 7.858210 9.422651 7.643700 5.971467 29 C 6.588823 7.107295 8.299326 6.631912 5.513513 30 C 7.537652 8.026599 9.413861 7.669586 6.301485 31 C 8.921571 9.364600 10.722452 8.981595 7.721616 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897555 4.203640 3.033780 35 H 2.160619 4.172502 3.509746 1.090490 2.738070 36 H 2.170086 4.239838 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766533 3.750310 39 H 3.735349 3.917145 2.133605 3.577871 4.908518 40 H 5.159343 5.044444 3.426075 5.645401 6.479985 41 H 5.604232 5.735564 3.423560 5.339520 6.999166 42 H 4.942070 2.860788 3.752214 6.229839 5.529022 43 H 4.948849 5.364151 7.159068 5.825740 3.494276 44 H 6.457699 4.456991 4.797618 7.243173 7.037810 45 H 6.334167 6.888466 8.583715 6.863487 4.839124 46 H 4.581190 5.216635 6.173984 4.623320 3.728216 47 H 8.291630 8.766143 10.410429 8.612456 6.866413 48 H 7.060598 7.544527 8.550636 6.972530 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767540 0.000000 19 C 1.383902 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402353 4.185105 6.870474 4.129387 4.804884 22 C 6.652446 7.247169 1.368381 8.008084 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911140 7.745840 1.475048 9.258363 9.116999 25 C 4.534504 4.153212 7.384878 5.130989 4.785572 26 C 9.126024 9.106634 2.508039 10.487485 10.473714 27 C 8.099635 7.516353 2.484433 9.395703 8.888633 28 C 10.322058 10.101079 3.778905 11.674914 11.479503 29 C 9.423148 8.687905 3.763852 10.700851 10.047469 30 C 10.454452 9.913562 4.266656 11.771167 11.286219 31 C 11.808456 11.139271 5.704570 13.109713 12.500543 32 H 2.766013 3.846962 4.314984 3.986056 4.811904 33 H 4.123140 4.470985 3.660371 5.449164 5.722577 34 H 2.941983 4.210031 4.681555 4.229803 5.209819 35 H 4.550998 3.774215 4.071747 5.567069 4.933130 36 H 3.380580 2.959063 5.335419 4.155640 3.803339 37 H 4.574047 4.589829 4.289925 5.531754 5.540670 38 H 3.962583 2.851110 4.918155 5.012434 4.165157 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839241 2.167384 8.869594 3.400585 1.083204 42 H 3.335833 4.693599 7.095685 3.997780 5.204836 43 H 7.568032 8.282259 2.213722 8.915174 9.545094 44 H 5.408744 4.672484 8.125409 5.877651 5.188098 45 H 9.249409 9.498263 2.735434 10.614256 10.840251 46 H 7.331040 6.551332 2.673530 8.582162 7.912593 47 H 11.258033 11.134453 4.655150 12.619842 12.511574 48 H 9.762360 8.771814 4.633909 10.984359 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838239 0.000000 23 C 4.756488 8.826322 0.000000 24 C 7.935196 2.536643 9.768462 0.000000 25 C 2.091578 7.702562 5.217708 8.163431 0.000000 26 C 9.018942 3.022460 11.072258 1.401382 9.328772 27 C 8.101180 3.766797 9.714272 1.400870 7.981373 28 C 10.095394 4.404268 12.175056 2.421977 10.203086 29 C 9.282073 4.948110 10.949109 2.422059 8.982923 30 C 10.213354 5.202953 12.118633 2.791746 10.045102 31 C 11.475760 6.616687 13.395649 4.229677 11.164140 32 H 4.769704 4.230428 4.838901 5.697232 5.924831 33 H 3.245651 3.817514 6.102002 4.693275 3.888715 34 H 2.642699 4.445461 5.187963 5.972852 4.134719 35 H 6.321395 4.870232 5.693605 4.863810 6.510946 36 H 5.984403 5.798428 4.302188 6.375504 6.461837 37 H 6.875092 4.677666 5.930527 5.330733 7.535811 38 H 3.770805 5.622403 5.056710 5.623467 3.250876 39 H 4.680248 7.217220 3.372224 7.354259 4.237610 40 H 4.581652 8.524825 2.163075 9.987070 5.829763 41 H 5.641576 9.388890 2.141564 9.781129 5.299659 42 H 1.081186 6.862530 4.882257 8.274469 3.152496 43 H 7.558047 1.079927 9.796976 2.941675 8.488643 44 H 3.135929 8.551832 5.751157 8.775403 1.080509 45 H 9.163344 2.726805 11.317339 2.162018 9.695071 46 H 7.455942 4.031231 8.803515 2.146726 7.219770 47 H 10.969754 5.068013 13.169673 3.406306 11.139765 48 H 9.611363 5.890367 11.100874 3.406729 9.087260 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805469 6.152680 8.075681 7.531702 8.391816 33 H 5.793261 4.972755 6.892842 6.217109 7.073964 34 H 7.003613 6.440646 8.236079 7.761954 8.569109 35 H 6.184239 4.662832 7.124721 5.846212 6.978718 36 H 7.651236 6.349710 8.708958 7.585296 8.679100 37 H 6.461411 5.534579 7.555059 6.775338 7.690676 38 H 6.962312 5.267876 7.825225 6.357901 7.561303 39 H 8.745055 6.945652 9.631570 8.025275 9.311010 40 H 11.157982 10.231114 12.393775 11.563099 12.578300 41 H 11.162392 9.422329 12.094467 10.502114 11.793588 42 H 9.288462 8.601777 10.444515 9.837347 10.692761 43 H 2.915974 4.304290 4.246651 5.302443 5.276823 44 H 9.947466 8.449358 10.720972 9.341973 10.443066 45 H 1.084498 3.404067 2.133929 3.875383 3.386119 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399626 3.328942 0.000000 34 H 9.947821 2.561955 1.782522 0.000000 35 H 8.227298 3.061646 4.270109 4.699878 0.000000 36 H 9.963691 2.502274 4.748161 4.521657 1.777465 37 H 9.003274 2.488042 4.909278 4.831444 1.774747 38 H 8.741821 4.038729 2.568322 3.507204 3.450933 39 H 10.468002 4.301450 4.513823 4.670690 3.444671 40 H 13.943340 4.520776 6.127508 4.696194 6.453138 41 H 12.943785 5.786142 6.577151 6.217227 5.484373 42 H 12.001855 4.678406 3.636343 2.534593 6.707241 43 H 6.618872 5.166485 4.632374 5.207299 5.932832 44 H 11.474007 6.864977 4.778354 5.186518 7.124873 45 H 4.587330 6.825719 5.997471 7.007470 6.639668 46 H 4.600625 5.592870 4.469402 5.940891 3.822437 47 H 2.674412 8.950991 7.787402 9.076053 8.139446 48 H 2.673186 8.068163 6.702900 8.301894 6.074564 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964130 4.801384 0.000000 39 H 3.096287 4.633121 2.389498 0.000000 40 H 4.974709 6.200472 5.988231 4.955803 0.000000 41 H 4.460775 6.230385 4.724364 2.501723 4.297704 42 H 6.205032 6.991429 4.582136 5.346078 4.212823 43 H 6.842650 5.654773 6.600744 8.272178 9.365794 44 H 7.148667 8.296918 3.767895 4.598413 6.605088 45 H 7.950932 6.661170 7.482237 9.248845 11.196940 46 H 5.533701 4.945296 4.346754 5.923824 9.469197 47 H 9.689210 8.460578 8.859424 10.691150 13.301585 48 H 7.840821 7.199056 6.450528 8.003923 11.903153 41 42 43 44 45 41 H 0.000000 42 H 6.127697 0.000000 43 H 10.431286 7.513827 0.000000 44 H 5.502435 4.168940 9.341226 0.000000 45 H 11.600561 9.311127 2.266864 10.393070 0.000000 46 H 8.400484 8.023864 4.774203 7.656130 4.295454 47 H 13.147586 11.272089 4.702543 11.668155 2.461194 48 H 10.446482 10.257115 6.322330 9.331829 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301866082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000801 -0.000003170 -0.000001987 2 9 0.000000519 -0.000002421 -0.000000116 3 9 -0.000000332 0.000001270 0.000000651 4 8 -0.000000308 0.000001413 0.000000676 5 7 0.000000037 -0.000001153 0.000003177 6 7 0.000000071 -0.000000204 -0.000001561 7 7 -0.000000250 0.000000307 0.000004033 8 7 -0.000000103 -0.000001325 0.000005308 9 7 -0.000000537 0.000002726 -0.000001148 10 6 -0.000000068 0.000000021 0.000000269 11 6 0.000000214 -0.000000447 -0.000001557 12 6 0.000000225 -0.000001412 0.000001475 13 6 -0.000000109 0.000000336 0.000000376 14 6 -0.000000045 0.000001038 -0.000002722 15 6 0.000000353 -0.000001049 -0.000001698 16 6 0.000000192 -0.000000859 0.000000133 17 6 -0.000000420 0.000001921 0.000000714 18 6 0.000000348 -0.000001141 -0.000001685 19 6 0.000000092 -0.000000609 0.000000241 20 6 -0.000000525 0.000002254 0.000000769 21 6 0.000000169 -0.000001984 0.000003881 22 6 0.000000673 -0.000002750 -0.000001916 23 6 -0.000000213 0.000000978 0.000000629 24 6 0.000000181 -0.000000312 -0.000001599 25 6 -0.000000333 0.000000102 0.000005225 26 6 0.000000382 -0.000001139 -0.000002029 27 6 -0.000000196 0.000001357 -0.000001107 28 6 0.000000182 -0.000000371 -0.000001961 29 6 -0.000000355 0.000002137 -0.000000942 30 6 -0.000000178 0.000001269 -0.000001369 31 6 -0.000000353 0.000002108 -0.000001246 32 1 0.000000409 -0.000001437 -0.000001895 33 1 0.000000202 -0.000001434 0.000001596 34 1 0.000000473 -0.000002579 0.000001039 35 1 -0.000000276 0.000001997 -0.000002396 36 1 -0.000000145 0.000001478 -0.000002685 37 1 0.000000108 0.000000655 -0.000004024 38 1 -0.000000439 0.000001540 0.000001878 39 1 -0.000000665 0.000002911 0.000000843 40 1 0.000000333 -0.000001600 0.000000102 41 1 -0.000000789 0.000003482 0.000001016 42 1 0.000000433 -0.000003148 0.000003449 43 1 0.000000904 -0.000003740 -0.000002081 44 1 -0.000000609 0.000001041 0.000006233 45 1 0.000000652 -0.000002409 -0.000002448 46 1 -0.000000367 0.000001977 -0.000000767 47 1 0.000000340 -0.000001018 -0.000002227 48 1 -0.000000677 0.000003392 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000053 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 69 DE= 1.14D-11 DEPred=-7.23D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00238 0.00267 0.00453 0.00590 Eigenvalues --- 0.00805 0.00931 0.01289 0.01470 0.01494 Eigenvalues --- 0.01585 0.01838 0.01958 0.02093 0.02108 Eigenvalues --- 0.02148 0.02155 0.02187 0.02188 0.02195 Eigenvalues --- 0.02200 0.02210 0.02212 0.02234 0.02239 Eigenvalues --- 0.02272 0.02276 0.02285 0.02305 0.02429 Eigenvalues --- 0.02469 0.02505 0.02704 0.02812 0.04058 Eigenvalues --- 0.04884 0.05085 0.05275 0.05634 0.05691 Eigenvalues --- 0.05717 0.05838 0.06719 0.06967 0.07113 Eigenvalues --- 0.07781 0.08434 0.08803 0.09242 0.12149 Eigenvalues --- 0.14187 0.15028 0.15201 0.15929 0.15979 Eigenvalues --- 0.15995 0.16000 0.16004 0.16008 0.16014 Eigenvalues --- 0.16023 0.16041 0.16095 0.16284 0.17247 Eigenvalues --- 0.17540 0.19758 0.20419 0.21275 0.22021 Eigenvalues --- 0.22497 0.22749 0.22969 0.23656 0.24062 Eigenvalues --- 0.24243 0.24431 0.24884 0.24960 0.25035 Eigenvalues --- 0.25339 0.25955 0.26201 0.26821 0.27899 Eigenvalues --- 0.28336 0.28866 0.29663 0.30884 0.31507 Eigenvalues --- 0.32499 0.33692 0.34062 0.34140 0.34556 Eigenvalues --- 0.34574 0.34628 0.34897 0.35011 0.35214 Eigenvalues --- 0.35445 0.35484 0.35525 0.35614 0.35668 Eigenvalues --- 0.35701 0.35744 0.35932 0.36187 0.36491 Eigenvalues --- 0.36993 0.40060 0.40780 0.42016 0.42576 Eigenvalues --- 0.42966 0.43465 0.44279 0.45859 0.46121 Eigenvalues --- 0.46564 0.46785 0.47228 0.47482 0.47683 Eigenvalues --- 0.48275 0.49306 0.49785 0.50467 0.52364 Eigenvalues --- 0.52921 0.53308 0.55201 0.56524 0.60437 Eigenvalues --- 0.63337 0.65765 1.29984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.33454141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48202 0.51798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.723280D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550194 2.613111 2 9 0 -3.555646 -0.925072 1.740152 3 9 0 -6.938558 -0.986904 -1.491895 4 8 0 -0.783422 0.307298 -1.221386 5 7 0 -2.204373 2.004698 0.784798 6 7 0 1.569348 -1.036718 0.238607 7 7 0 -1.995114 2.742747 -0.324918 8 7 0 -3.830451 3.466163 0.764858 9 7 0 8.697236 0.779525 -1.731524 10 6 0 -1.506737 -0.179283 -0.116394 11 6 0 -0.867489 -1.537573 0.291263 12 6 0 -1.388234 0.834173 1.047360 13 6 0 -2.976243 -0.397448 -0.489807 14 6 0 -0.783589 -2.491020 -0.903359 15 6 0 0.498886 -1.349162 0.899719 16 6 0 -3.934664 -0.764751 0.452940 17 6 0 -3.420146 -0.237123 -1.803064 18 6 0 2.669328 -0.932455 1.066500 19 6 0 -5.270032 -0.968952 0.152475 20 6 0 -4.751846 -0.432980 -2.158339 21 6 0 -3.307329 2.438455 1.413074 22 6 0 2.416523 -1.173422 2.389561 23 6 0 -5.651656 -0.795631 -1.169339 24 6 0 3.974138 -0.574150 0.479257 25 6 0 -2.994037 3.608055 -0.292383 26 6 0 5.158279 -0.666222 1.223033 27 6 0 4.034639 -0.132348 -0.848745 28 6 0 6.375589 -0.316918 0.660464 29 6 0 5.247488 0.217965 -1.422717 30 6 0 6.421316 0.127339 -0.666641 31 6 0 7.682007 0.488582 -1.256392 32 1 0 -1.519266 -1.969130 1.058045 33 1 0 -0.343987 1.144550 1.132566 34 1 0 -1.719510 0.407360 1.993887 35 1 0 -0.125530 -2.073253 -1.665984 36 1 0 -1.773740 -2.651099 -1.336017 37 1 0 -0.383463 -3.455163 -0.582691 38 1 0 -1.026871 1.242039 -1.341386 39 1 0 -2.694939 0.040122 -2.559026 40 1 0 -5.980308 -1.249814 0.919823 41 1 0 -5.093300 -0.309539 -3.178879 42 1 0 -3.675464 1.985345 2.323090 43 1 0 3.095860 -1.143119 3.228503 44 1 0 -3.115527 4.364846 -1.053965 45 1 0 5.135489 -1.024433 2.246410 46 1 0 3.117854 -0.065233 -1.422378 47 1 0 7.289727 -0.391372 1.238457 48 1 0 5.291200 0.562036 -2.449947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445422 0.000000 3 F 8.741160 4.679107 0.000000 4 O 4.531019 4.239654 6.295540 0.000000 5 N 4.975601 3.364847 6.045290 2.987482 0.000000 6 N 2.561240 5.341597 8.682256 3.077903 4.877449 7 N 5.885736 4.489172 6.301569 2.864135 1.349064 8 N 7.045229 4.506623 5.880737 4.817466 2.186414 9 N 9.345178 12.848786 15.737082 9.506110 11.255133 10 C 3.802547 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351438 2.387200 3.818183 12 C 3.569846 2.876209 6.369477 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826784 14 C 3.953190 4.138193 6.363362 2.816332 5.007993 15 C 1.744521 4.162380 7.820908 2.981151 4.309199 16 C 5.225503 1.351396 3.585403 3.725988 3.282360 17 C 6.219728 3.611926 3.610847 2.754461 3.633304 18 C 2.534987 6.261322 9.942827 4.323528 5.697296 19 C 6.536948 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144186 4.592815 21 C 5.820449 3.388503 5.775618 4.225200 1.341412 22 C 1.715252 6.012504 10.130055 5.046892 5.833386 23 C 7.480780 3.588196 1.340426 4.991880 4.852243 24 C 3.981017 7.642686 11.096969 5.128695 6.702075 25 C 7.009168 4.999584 6.173469 4.079811 2.086778 26 C 4.698377 8.733092 12.401900 6.498211 7.844394 27 C 4.972930 8.058735 11.025196 4.852408 6.794166 28 C 6.073655 10.008247 13.503630 7.428489 8.889382 29 C 6.290337 9.423664 12.245660 6.034931 7.974696 30 C 6.755901 10.316975 13.431634 7.228304 8.946153 31 C 8.189584 11.715909 14.696715 8.467442 10.208113 32 H 2.789340 2.387922 6.069241 3.304451 4.041702 33 H 3.266250 3.868753 7.410753 2.536767 2.078902 34 H 3.217812 2.282794 6.429083 3.350262 2.061184 35 H 4.400586 4.968478 6.901290 2.509484 5.192072 36 H 4.818520 3.951857 5.428553 3.121855 5.134175 37 H 3.891704 4.675436 7.063159 3.837188 5.915727 38 H 5.159550 4.537283 6.319721 0.973349 2.547316 39 H 6.419036 4.489471 4.494647 2.348309 3.909140 40 H 6.954455 2.580191 2.608400 5.832409 4.986759 41 H 8.326223 5.190388 2.590311 4.773605 5.423314 42 H 5.678133 2.970640 5.834052 4.872685 2.128573 43 H 2.451377 6.819477 11.090361 6.078985 6.631208 44 H 7.964962 5.998669 6.591554 4.682995 3.127547 45 H 4.424012 8.706434 12.639578 6.988035 8.073755 46 H 4.904939 7.434818 10.098798 3.924173 6.122283 47 H 6.774502 10.870080 14.500123 8.468454 9.802290 48 H 7.116495 9.901267 12.364629 6.202845 8.290263 6 7 8 9 10 6 N 0.000000 7 N 5.225639 0.000000 8 N 7.050581 2.253753 0.000000 9 N 7.614916 10.961713 13.053463 0.000000 10 C 3.213024 2.969891 4.411975 10.375406 0.000000 11 C 2.488333 4.469044 5.834450 10.047118 1.555562 12 C 3.591880 2.427778 3.601611 10.461448 1.547728 13 C 4.647757 3.294029 4.151065 11.798188 1.531822 14 C 2.992556 5.403213 6.895966 10.063219 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534487 16 C 5.514894 4.082825 4.243676 12.912071 2.561590 17 C 5.450029 3.618737 4.525141 12.160166 2.551339 18 C 1.380665 6.099194 7.854040 6.862616 4.405227 19 C 6.840257 4.972896 4.702941 14.201803 3.854640 20 C 6.787292 4.587619 4.959573 13.510372 3.842477 21 C 6.102309 2.198889 1.322884 12.519989 3.526181 22 C 2.315814 6.493637 7.949219 7.761747 4.760262 23 C 7.360933 5.157855 5.022030 14.446034 4.320756 24 C 2.460670 6.876080 8.793026 5.387731 5.527270 25 C 6.533020 1.321992 1.355537 12.114354 4.072709 26 C 3.739892 8.073925 9.903727 4.831544 6.815689 27 C 2.842161 6.700633 8.798445 4.832249 5.589758 28 C 4.878117 8.966672 10.885121 3.509109 7.921712 29 C 4.226457 7.748224 9.886620 3.508771 6.890852 30 C 5.071104 8.820058 10.876381 2.595985 7.953038 31 C 6.475041 9.979758 12.061846 1.158054 9.283246 32 H 3.328725 4.933640 5.913539 10.941377 2.140798 33 H 3.036106 2.721161 4.204822 9.491047 2.159728 34 H 3.997868 3.302551 3.914442 11.069137 2.200615 35 H 2.752178 5.337384 7.093699 9.272747 2.809998 36 H 4.032605 5.492258 6.787093 11.025740 2.769232 37 H 3.215101 6.409208 7.848717 10.085212 3.494362 38 H 3.798613 2.054952 4.152475 9.742915 1.936758 39 H 5.212531 3.575636 4.906664 11.446097 2.725144 40 H 7.583322 5.776824 5.185203 15.052514 4.715148 41 H 7.523222 5.201951 5.603907 13.908982 4.717967 42 H 6.402029 3.226326 2.155210 13.075840 3.916640 43 H 3.358726 7.324259 8.676912 7.724885 5.770721 44 H 7.266064 2.101914 2.151016 12.363454 4.910841 45 H 4.092528 8.464566 10.136495 5.635981 7.100443 46 H 2.469924 5.935623 8.095289 5.651433 4.806813 47 H 5.842851 9.923463 11.779780 3.488965 8.902718 48 H 4.861740 7.896938 10.098190 3.487766 7.225439 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059706 0.000000 15 C 1.507547 2.889631 3.861743 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840420 4.494164 17 C 3.548723 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425511 5.880544 4.269907 2.216367 19 C 4.441280 4.372692 2.449614 4.853828 5.829523 20 C 4.723230 4.816230 2.436807 4.643013 6.145021 21 C 4.797924 2.527923 3.431169 6.002904 5.394149 22 C 3.914102 4.506452 6.162371 4.777039 2.434717 23 C 5.056886 5.074129 2.788933 5.161703 6.512800 24 C 4.940129 5.573253 7.019837 5.312437 3.585361 25 C 5.598244 3.473894 4.010405 6.515987 6.180260 26 C 6.159329 6.718547 8.317242 6.569416 4.720263 27 C 5.225431 5.825540 7.025068 5.364852 4.127870 28 C 7.354488 7.858221 9.422652 7.643696 5.971467 29 C 6.588823 7.107306 8.299326 6.631910 5.513513 30 C 7.537651 8.026610 9.413861 7.669582 6.301485 31 C 8.921570 9.364613 10.722453 8.981591 7.721615 32 H 1.094993 2.806384 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189942 2.642584 34 H 2.721696 1.089874 2.897555 4.203640 3.033785 35 H 2.160619 4.172503 3.509741 1.090490 2.738071 36 H 2.170086 4.239837 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766535 3.750307 39 H 3.735350 3.917144 2.133605 3.577873 4.908517 40 H 5.159342 5.044444 3.426075 5.645394 6.479987 41 H 5.604233 5.735564 3.423560 5.339519 6.999165 42 H 4.942063 2.860787 3.752200 6.229828 5.529025 43 H 4.948849 5.364155 7.159070 5.825740 3.494276 44 H 6.457698 4.456991 4.797617 7.243171 7.037809 45 H 6.334166 6.888476 8.583717 6.863483 4.839124 46 H 4.581191 5.216643 6.173984 4.623319 3.728217 47 H 8.291630 8.766155 10.410431 8.612452 6.866413 48 H 7.060598 7.544538 8.550636 6.972528 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634553 6.767539 0.000000 19 C 1.383902 2.789585 7.991884 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402343 4.185092 6.870485 4.129375 4.804868 22 C 6.652450 7.247169 1.368381 8.008088 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911142 7.745838 1.475048 9.258365 9.116997 25 C 4.534503 4.153206 7.384883 5.130988 4.785566 26 C 9.126027 9.106633 2.508039 10.487488 10.473713 27 C 8.099636 7.516350 2.484433 9.395703 8.888629 28 C 10.322061 10.101077 3.778905 11.674917 11.479500 29 C 9.423149 8.687902 3.763852 10.700851 10.047465 30 C 10.454454 9.913559 4.266656 11.771168 11.286216 31 C 11.808459 11.139268 5.704570 13.109714 12.500539 32 H 2.766013 3.846965 4.314984 3.986058 4.811908 33 H 4.123140 4.470984 3.660379 5.449164 5.722576 34 H 2.941984 4.210030 4.681564 4.229803 5.209818 35 H 4.550992 3.774210 4.071747 5.567061 4.933124 36 H 3.380572 2.959065 5.335418 4.155632 3.803338 37 H 4.574044 4.589829 4.289921 5.531751 5.540670 38 H 3.962584 2.851110 4.918153 5.012435 4.165157 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656699 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335817 4.693581 7.095699 3.997761 5.204815 43 H 7.568037 8.282260 2.213722 8.915180 9.545096 44 H 5.408745 4.672480 8.125412 5.877652 5.188094 45 H 9.249413 9.498262 2.735434 10.614259 10.840250 46 H 7.331041 6.551329 2.673530 8.582161 7.912588 47 H 11.258037 11.134452 4.655150 12.619845 12.511572 48 H 9.762361 8.771810 4.633909 10.984359 10.096428 21 22 23 24 25 21 C 0.000000 22 C 6.838250 0.000000 23 C 4.756474 8.826325 0.000000 24 C 7.935210 2.536643 9.768461 0.000000 25 C 2.091578 7.702565 5.217704 8.163439 0.000000 26 C 9.018961 3.022461 11.072258 1.401382 9.328783 27 C 8.101193 3.766797 9.714270 1.400870 7.981381 28 C 10.095415 4.404269 12.175055 2.421977 10.203099 29 C 9.282089 4.948110 10.949106 2.422059 8.982934 30 C 10.213373 5.202953 12.118632 2.791746 10.045114 31 C 11.475781 6.616688 13.395647 4.229677 11.164154 32 H 4.769699 4.230428 4.838904 5.697232 5.924829 33 H 3.245654 3.817518 6.102002 4.693287 3.888715 34 H 2.642700 4.445469 5.187963 5.972863 4.134719 35 H 6.321389 4.870233 5.693597 4.863809 6.510943 36 H 5.984393 5.798427 4.302183 6.375503 6.461834 37 H 6.875085 4.677664 5.930525 5.330727 7.535809 38 H 3.770801 5.622400 5.056712 5.623467 3.250873 39 H 4.680235 7.217219 3.372224 7.354256 4.237602 40 H 4.581642 8.524830 2.163075 9.987073 5.829764 41 H 5.641560 9.388890 2.141564 9.781125 5.299651 42 H 1.081186 6.862545 4.882236 8.274487 3.152496 43 H 7.558061 1.079927 9.796979 2.941675 8.488648 44 H 3.135929 8.551834 5.751155 8.775409 1.080509 45 H 9.163363 2.726805 11.317341 2.162018 9.695082 46 H 7.455951 4.031231 8.803512 2.146726 7.219775 47 H 10.969776 5.068013 13.169674 3.406306 11.139780 48 H 9.611377 5.890367 11.100870 3.406729 9.087269 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805468 6.152680 8.075680 7.531701 8.391815 33 H 5.793273 4.972768 6.892856 6.217123 7.073979 34 H 7.003626 6.440657 8.236093 7.761966 8.569123 35 H 6.184237 4.662831 7.124719 5.846211 6.978716 36 H 7.651233 6.349709 8.708955 7.585294 8.679097 37 H 6.461403 5.534573 7.555051 6.775332 7.690668 38 H 6.962312 5.267876 7.825227 6.357903 7.561305 39 H 8.745052 6.945647 9.631566 8.025270 9.311006 40 H 11.157986 10.231115 12.393779 11.563100 12.578303 41 H 11.162389 9.422324 12.094463 10.502107 11.793582 42 H 9.288485 8.601793 10.444539 9.837366 10.692784 43 H 2.915975 4.304290 4.246652 5.302443 5.276823 44 H 9.947474 8.449363 10.720983 9.341981 10.443077 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399642 3.328940 0.000000 34 H 9.947835 2.561953 1.782522 0.000000 35 H 8.227295 3.061646 4.270113 4.699879 0.000000 36 H 9.963688 2.502273 4.748162 4.521655 1.777465 37 H 9.003266 2.488043 4.909279 4.831444 1.774747 38 H 8.741824 4.038729 2.568321 3.507204 3.450934 39 H 10.467997 4.301454 4.513822 4.670689 3.444669 40 H 13.943342 4.520777 6.127508 4.696194 6.453130 41 H 12.943779 5.786146 6.577150 6.217227 5.484367 42 H 12.001880 4.678398 3.636347 2.534594 6.707232 43 H 6.618873 5.166485 4.632378 5.207307 5.932833 44 H 11.474020 6.864976 4.778354 5.186518 7.124870 45 H 4.587330 6.825718 5.997482 7.007482 6.639666 46 H 4.600625 5.592871 4.469413 5.940900 3.822437 47 H 2.674412 8.950990 7.787416 9.076067 8.139443 48 H 2.673186 8.068163 6.702914 8.301905 6.074562 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964135 4.801385 0.000000 39 H 3.096293 4.633124 2.389498 0.000000 40 H 4.974699 6.200467 5.988233 4.955803 0.000000 41 H 4.460776 6.230386 4.724364 2.501723 4.297704 42 H 6.205017 6.991420 4.582131 5.346062 4.212804 43 H 6.842649 5.654771 6.600741 8.272177 9.365800 44 H 7.148667 8.296916 3.767893 4.598406 6.605091 45 H 7.950929 6.661163 7.482237 9.248843 11.196945 46 H 5.533701 4.945292 4.346754 5.923819 9.469197 47 H 9.689206 8.460569 8.859426 10.691146 13.301589 48 H 7.840820 7.199050 6.450530 8.003918 11.903153 41 42 43 44 45 41 H 0.000000 42 H 6.127676 0.000000 43 H 10.431287 7.513846 0.000000 44 H 5.502429 4.168940 9.341228 0.000000 45 H 11.600559 9.311151 2.266865 10.393078 0.000000 46 H 8.400478 8.023875 4.774203 7.656133 4.295454 47 H 13.147582 11.272117 4.702544 11.668167 2.461194 48 H 10.446474 10.257131 6.322330 9.331837 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301860154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000788 -0.000003252 -0.000001991 2 9 0.000000510 -0.000002405 -0.000000123 3 9 -0.000000302 0.000001288 0.000000677 4 8 -0.000000376 0.000001415 0.000000675 5 7 -0.000000007 -0.000001176 0.000003073 6 7 0.000000179 -0.000000242 -0.000001559 7 7 -0.000000292 0.000000142 0.000003844 8 7 0.000000046 -0.000001141 0.000005379 9 7 -0.000000492 0.000002776 -0.000001144 10 6 0.000000045 -0.000000010 0.000000284 11 6 0.000000150 -0.000000428 -0.000001544 12 6 0.000000192 -0.000001403 0.000001462 13 6 -0.000000097 0.000000365 0.000000379 14 6 -0.000000039 0.000001008 -0.000002754 15 6 0.000000321 -0.000001026 -0.000001661 16 6 0.000000154 -0.000000883 0.000000198 17 6 -0.000000462 0.000001917 0.000000663 18 6 0.000000307 -0.000001140 -0.000001746 19 6 0.000000104 -0.000000589 0.000000252 20 6 -0.000000511 0.000002254 0.000000804 21 6 0.000000173 -0.000001962 0.000003973 22 6 0.000000712 -0.000002702 -0.000001918 23 6 -0.000000239 0.000000981 0.000000553 24 6 0.000000177 -0.000000317 -0.000001618 25 6 -0.000000439 0.000000066 0.000005326 26 6 0.000000341 -0.000001140 -0.000002022 27 6 -0.000000232 0.000001301 -0.000001051 28 6 0.000000195 -0.000000357 -0.000001839 29 6 -0.000000415 0.000002119 -0.000000984 30 6 -0.000000197 0.000001283 -0.000001365 31 6 -0.000000310 0.000002085 -0.000001294 32 1 0.000000427 -0.000001430 -0.000001928 33 1 0.000000196 -0.000001421 0.000001596 34 1 0.000000467 -0.000002591 0.000001033 35 1 -0.000000269 0.000002007 -0.000002386 36 1 -0.000000141 0.000001480 -0.000002681 37 1 0.000000108 0.000000664 -0.000004013 38 1 -0.000000429 0.000001549 0.000001885 39 1 -0.000000644 0.000002885 0.000000845 40 1 0.000000328 -0.000001587 0.000000102 41 1 -0.000000788 0.000003472 0.000001024 42 1 0.000000455 -0.000003121 0.000003479 43 1 0.000000905 -0.000003718 -0.000002084 44 1 -0.000000586 0.000001017 0.000006224 45 1 0.000000647 -0.000002376 -0.000002468 46 1 -0.000000353 0.000001946 -0.000000766 47 1 0.000000352 -0.000000975 -0.000002237 48 1 -0.000000659 0.000003375 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000051 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 70 DE= -1.27D-11 DEPred=-7.72D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00106 0.00238 0.00388 0.00474 0.00563 Eigenvalues --- 0.00797 0.00934 0.01318 0.01469 0.01488 Eigenvalues --- 0.01575 0.01839 0.01946 0.02094 0.02108 Eigenvalues --- 0.02148 0.02154 0.02185 0.02189 0.02193 Eigenvalues --- 0.02199 0.02209 0.02211 0.02233 0.02237 Eigenvalues --- 0.02272 0.02278 0.02285 0.02306 0.02435 Eigenvalues --- 0.02458 0.02506 0.02701 0.02806 0.04059 Eigenvalues --- 0.04874 0.05056 0.05276 0.05635 0.05683 Eigenvalues --- 0.05718 0.05825 0.06726 0.06970 0.07030 Eigenvalues --- 0.07759 0.08477 0.08759 0.09237 0.12135 Eigenvalues --- 0.14236 0.14911 0.15074 0.15929 0.15979 Eigenvalues --- 0.15994 0.16000 0.16004 0.16008 0.16014 Eigenvalues --- 0.16025 0.16038 0.16093 0.16304 0.17236 Eigenvalues --- 0.17664 0.19783 0.20335 0.20877 0.22022 Eigenvalues --- 0.22480 0.22750 0.22975 0.23667 0.24087 Eigenvalues --- 0.24252 0.24461 0.24906 0.24976 0.25064 Eigenvalues --- 0.25385 0.25963 0.26248 0.26896 0.27921 Eigenvalues --- 0.28284 0.28873 0.29652 0.30857 0.31497 Eigenvalues --- 0.32484 0.33609 0.34070 0.34144 0.34558 Eigenvalues --- 0.34573 0.34628 0.34894 0.34995 0.35235 Eigenvalues --- 0.35454 0.35484 0.35537 0.35619 0.35663 Eigenvalues --- 0.35702 0.35748 0.35931 0.36187 0.36503 Eigenvalues --- 0.37078 0.40083 0.41047 0.41992 0.42623 Eigenvalues --- 0.42900 0.43400 0.44249 0.45946 0.46157 Eigenvalues --- 0.46516 0.46786 0.47281 0.47488 0.47674 Eigenvalues --- 0.48259 0.49421 0.49943 0.50548 0.52345 Eigenvalues --- 0.52921 0.53340 0.55206 0.56511 0.60378 Eigenvalues --- 0.63300 0.65827 1.29999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.20780136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06162860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 -0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13845 D3 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D5 -2.90048 0.00000 0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 -0.00000 -0.00000 -0.82161 D7 1.30043 0.00000 0.00000 -0.00000 -0.00000 1.30042 D8 3.02896 0.00000 0.00000 0.00001 0.00001 3.02898 D9 0.01399 0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01984 0.00000 0.00000 0.00001 0.00001 -1.01982 D11 1.05757 0.00000 0.00000 0.00001 0.00001 1.05758 D12 3.12688 0.00000 0.00000 0.00001 0.00001 3.12689 D13 1.96656 0.00000 0.00000 0.00003 0.00003 1.96659 D14 -2.23922 0.00000 0.00000 0.00003 0.00003 -2.23919 D15 -0.16991 0.00000 0.00000 0.00003 0.00003 -0.16988 D16 -0.01981 -0.00000 0.00000 0.00000 0.00000 -0.01980 D17 3.12901 0.00000 0.00000 0.00000 0.00000 3.12901 D18 -3.01908 -0.00000 0.00000 -0.00002 -0.00002 -3.01909 D19 0.12974 -0.00000 0.00000 -0.00002 -0.00002 0.12972 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D22 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13489 D24 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D25 3.13233 -0.00000 0.00000 0.00000 0.00000 3.13233 D26 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D27 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92925 0.00000 0.00000 0.00001 0.00001 -0.92924 D31 1.22418 0.00000 0.00000 0.00001 0.00001 1.22419 D32 -3.00951 0.00000 0.00000 0.00001 0.00001 -3.00950 D33 -2.99534 0.00000 0.00000 0.00001 0.00001 -2.99532 D34 -0.84191 0.00000 0.00000 0.00001 0.00001 -0.84189 D35 1.20759 0.00000 0.00000 0.00001 0.00001 1.20760 D36 1.16469 0.00000 0.00000 0.00001 0.00001 1.16470 D37 -2.96506 0.00000 0.00000 0.00001 0.00001 -2.96505 D38 -0.91557 0.00000 0.00000 0.00001 0.00001 -0.91556 D39 1.29046 -0.00000 0.00000 0.00000 0.00000 1.29046 D40 -0.78996 0.00000 0.00000 -0.00000 -0.00000 -0.78996 D41 -2.90126 0.00000 0.00000 0.00000 0.00000 -2.90126 D42 -2.94496 -0.00000 0.00000 0.00000 0.00000 -2.94496 D43 1.25780 -0.00000 0.00000 0.00000 0.00000 1.25780 D44 -0.85350 -0.00000 0.00000 0.00000 0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 0.00000 0.00000 -0.83213 D46 -2.91256 0.00000 0.00000 0.00000 0.00000 -2.91256 D47 1.25933 0.00000 0.00000 0.00000 0.00000 1.25933 D48 -3.04282 0.00000 0.00000 0.00001 0.00001 -3.04281 D49 0.09997 0.00000 0.00000 0.00001 0.00001 0.09997 D50 1.18202 0.00000 0.00000 0.00001 0.00001 1.18203 D51 -1.95838 0.00000 0.00000 0.00001 0.00001 -1.95837 D52 -0.93679 0.00000 0.00000 0.00001 0.00001 -0.93679 D53 2.20599 0.00000 0.00000 0.00001 0.00001 2.20600 D54 1.10601 -0.00000 0.00000 0.00001 0.00001 1.10602 D55 -0.99516 -0.00000 0.00000 0.00001 0.00001 -0.99515 D56 -3.08743 -0.00000 0.00000 0.00001 0.00001 -3.08742 D57 -1.06322 0.00000 0.00000 0.00001 0.00001 -1.06321 D58 3.11880 0.00000 0.00000 0.00001 0.00001 3.11881 D59 1.02653 0.00000 0.00000 0.00001 0.00001 1.02653 D60 -3.12899 0.00000 0.00000 0.00001 0.00001 -3.12899 D61 1.05303 0.00000 0.00000 0.00001 0.00001 1.05303 D62 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D63 1.86189 0.00000 0.00000 0.00001 0.00001 1.86190 D64 -1.28314 0.00000 0.00000 0.00001 0.00001 -1.28312 D65 -2.25656 0.00000 0.00000 0.00001 0.00001 -2.25655 D66 0.88160 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 0.00000 0.00000 -0.00000 -0.00000 3.12441 D112 -0.01065 0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.952531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758154 -1.550227 2.613101 2 9 0 -3.555637 -0.925047 1.740161 3 9 0 -6.938575 -0.986894 -1.491857 4 8 0 -0.783430 0.307270 -1.221414 5 7 0 -2.204349 2.004696 0.784772 6 7 0 1.569342 -1.036730 0.238602 7 7 0 -1.995108 2.742726 -0.324959 8 7 0 -3.830396 3.466195 0.764863 9 7 0 8.697224 0.779586 -1.731489 10 6 0 -1.506737 -0.179298 -0.116411 11 6 0 -0.867495 -1.537589 0.291251 12 6 0 -1.388215 0.834167 1.047334 13 6 0 -2.976248 -0.397456 -0.489808 14 6 0 -0.783595 -2.491040 -0.903368 15 6 0 0.498879 -1.349181 0.899710 16 6 0 -3.934664 -0.764739 0.452952 17 6 0 -3.420160 -0.237145 -1.803064 18 6 0 2.669320 -0.932468 1.066499 19 6 0 -5.270035 -0.968934 0.152499 20 6 0 -4.751864 -0.432997 -2.158326 21 6 0 -3.307275 2.438485 1.413076 22 6 0 2.416513 -1.173446 2.389557 23 6 0 -5.651669 -0.795627 -1.169314 24 6 0 3.974130 -0.574151 0.479262 25 6 0 -2.994012 3.608055 -0.292406 26 6 0 5.158272 -0.666246 1.223033 27 6 0 4.034628 -0.132312 -0.848728 28 6 0 6.375581 -0.316926 0.660472 29 6 0 5.247476 0.218017 -1.422692 30 6 0 6.421306 0.127369 -0.666620 31 6 0 7.681995 0.488628 -1.256364 32 1 0 -1.519275 -1.969142 1.058033 33 1 0 -0.343965 1.144536 1.132527 34 1 0 -1.719484 0.407363 1.993867 35 1 0 -0.125527 -2.073279 -1.665990 36 1 0 -1.773744 -2.651110 -1.336033 37 1 0 -0.383479 -3.455184 -0.582695 38 1 0 -1.026876 1.242011 -1.341420 39 1 0 -2.694956 0.040084 -2.559036 40 1 0 -5.980309 -1.249779 0.919857 41 1 0 -5.093325 -0.309567 -3.178865 42 1 0 -3.675392 1.985395 2.323110 43 1 0 3.095849 -1.143143 3.228500 44 1 0 -3.115509 4.364839 -1.053995 45 1 0 5.135483 -1.024487 2.246400 46 1 0 3.117842 -0.065180 -1.422356 47 1 0 7.289720 -0.391397 1.238461 48 1 0 5.291187 0.562117 -2.449912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445409 0.000000 3 F 8.741148 4.679107 0.000000 4 O 4.531035 4.239654 6.295539 0.000000 5 N 4.975609 3.364839 6.045292 2.987483 0.000000 6 N 2.561240 5.341588 8.682259 3.077908 4.877430 7 N 5.885753 4.489157 6.301555 2.864131 1.349064 8 N 7.045230 4.506629 5.880779 4.817480 2.186414 9 N 9.345177 12.848764 15.737093 9.506106 11.255077 10 C 3.802554 2.863737 5.661177 1.407464 2.463458 11 C 2.834410 3.114588 6.351437 2.387200 3.818183 12 C 3.569854 2.876206 6.369478 2.406367 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826786 14 C 3.953185 4.138212 6.363376 2.816325 5.007994 15 C 1.744520 4.162373 7.820906 2.981160 4.309194 16 C 5.225493 1.351396 3.585403 3.725988 3.282357 17 C 6.219727 3.611926 3.610847 2.754460 3.633311 18 C 2.534987 6.261307 9.942826 4.323537 5.697276 19 C 6.536936 2.337041 2.342702 4.862712 4.317485 20 C 7.373942 4.107466 2.352166 4.144185 4.592821 21 C 5.820446 3.388512 5.775656 4.225212 1.341412 22 C 1.715252 6.012486 10.130047 5.046907 5.833377 23 C 7.480770 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642668 11.096972 5.128701 6.702043 25 C 7.009179 4.999577 6.173477 4.079818 2.086777 26 C 4.698377 8.733075 12.401901 6.498221 7.844373 27 C 4.972929 8.058715 11.025203 4.852402 6.794112 28 C 6.073655 10.008228 13.503634 7.428496 8.889352 29 C 6.290336 9.423642 12.245670 6.034924 7.974636 30 C 6.755900 10.316955 13.431642 7.228303 8.946106 31 C 8.189583 11.715887 14.696724 8.467440 10.208061 32 H 2.789338 2.387929 6.069231 3.304451 4.041706 33 H 3.266269 3.868750 7.410754 2.536766 2.078903 34 H 3.217810 2.282792 6.429085 3.350261 2.061184 35 H 4.400578 4.968496 6.901317 2.509481 5.192073 36 H 4.818517 3.951886 5.428570 3.121838 5.134177 37 H 3.891697 4.675451 7.063166 3.837184 5.915727 38 H 5.159569 4.537280 6.319718 0.973349 2.547317 39 H 6.419038 4.489470 4.494647 2.348308 3.909149 40 H 6.954439 2.580191 2.608399 5.832409 4.986756 41 H 8.326219 5.190388 2.590311 4.773605 5.423322 42 H 5.678120 2.970663 5.834110 4.872700 2.128573 43 H 2.451378 6.819456 11.090350 6.079000 6.631199 44 H 7.964977 5.998659 6.591556 4.683000 3.127547 45 H 4.424012 8.706419 12.639575 6.988050 8.073750 46 H 4.904937 7.434797 10.098807 3.924158 6.122215 47 H 6.774502 10.870062 14.500125 8.468463 9.802267 48 H 7.116494 9.901245 12.364642 6.202831 8.290191 6 7 8 9 10 6 N 0.000000 7 N 5.225628 0.000000 8 N 7.050564 2.253753 0.000000 9 N 7.614917 10.961670 13.053387 0.000000 10 C 3.213019 2.969886 4.411990 10.375392 0.000000 11 C 2.488334 4.469040 5.834462 10.047120 1.555562 12 C 3.591859 2.427778 3.601612 10.461402 1.547727 13 C 4.647757 3.294018 4.151092 11.798184 1.531823 14 C 2.992561 5.403205 6.895987 10.063235 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514890 4.082810 4.243697 12.912061 2.561590 17 C 5.450034 3.618730 4.525182 12.160175 2.551339 18 C 1.380664 6.099188 7.854014 6.862616 4.405223 19 C 6.840256 4.972880 4.702969 14.201798 3.854640 20 C 6.787297 4.587609 4.959620 13.510386 3.842477 21 C 6.102287 2.198889 1.322885 12.519914 3.526195 22 C 2.315815 6.493643 7.949200 7.761745 4.760263 23 C 7.360935 5.157841 5.022072 14.446040 4.320756 24 C 2.460670 6.876063 8.792985 5.387731 5.527263 25 C 6.533008 1.321992 1.355537 12.114298 4.072714 26 C 3.739890 8.073922 9.903693 4.831544 6.815686 27 C 2.842163 6.700589 8.798382 4.832249 5.589742 28 C 4.878117 8.966659 10.885076 3.509109 7.921706 29 C 4.226459 7.748174 9.886548 3.508771 6.890837 30 C 5.071105 8.820025 10.876318 2.595985 7.953027 31 C 6.475042 9.979719 12.061775 1.158054 9.283233 32 H 3.328725 4.933638 5.913554 10.941379 2.140798 33 H 3.036078 2.721167 4.204816 9.490990 2.159727 34 H 3.997842 3.302551 3.914441 11.069085 2.200615 35 H 2.752178 5.337378 7.093721 9.272759 2.810000 36 H 4.032608 5.492244 6.787120 11.025754 2.769229 37 H 3.215115 6.409202 7.848735 10.085245 3.494362 38 H 3.798615 2.054948 4.152487 9.742901 1.936758 39 H 5.212537 3.575635 4.906706 11.446111 2.725143 40 H 7.583319 5.776807 5.185225 15.052506 4.715148 41 H 7.523230 5.201945 5.603959 13.909005 4.717967 42 H 6.402003 3.226326 2.155210 13.075755 3.916659 43 H 3.358726 7.324267 8.676887 7.724881 5.770722 44 H 7.266056 2.101913 2.151016 12.363401 4.910843 45 H 4.092525 8.464580 10.136477 5.635981 7.100444 46 H 2.469928 5.935560 8.095218 5.651433 4.806792 47 H 5.842850 9.923459 11.779741 3.488964 8.902715 48 H 4.861743 7.896871 10.098105 3.487766 7.225420 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059715 0.000000 15 C 1.507547 2.889624 3.861742 2.489914 0.000000 16 C 3.167171 3.064995 1.393648 3.840437 4.494160 17 C 3.548719 3.660776 1.395492 3.583430 4.888812 18 C 3.670999 4.425490 5.880541 4.269911 2.216366 19 C 4.441282 4.372691 2.449614 4.853845 5.829519 20 C 4.723227 4.816232 2.436807 4.643019 6.145021 21 C 4.797935 2.527923 3.431196 6.002923 5.394143 22 C 3.914102 4.506443 6.162368 4.777039 2.434717 23 C 5.056885 5.074130 2.788933 5.161715 6.512798 24 C 4.940130 5.573222 7.019834 5.312444 3.585361 25 C 5.598248 3.473894 4.010412 6.515994 6.180261 26 C 6.159328 6.718527 8.317241 6.569417 4.720263 27 C 5.225434 5.825492 7.025062 5.364872 4.127871 28 C 7.354488 7.858194 9.422650 7.643701 5.971466 29 C 6.588826 7.107255 8.299320 6.631930 5.513514 30 C 7.537653 8.026569 9.413858 7.669596 6.301486 31 C 8.921572 9.364568 10.722448 8.981606 7.721616 32 H 1.094993 2.806391 2.643630 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189935 2.642578 34 H 2.721695 1.089874 2.897556 4.203641 3.033771 35 H 2.160619 4.172499 3.509757 1.090490 2.738068 36 H 2.170086 4.239838 2.690923 1.092345 3.443600 37 H 2.162227 4.697342 4.010085 1.092016 2.722376 38 H 3.227567 2.450111 2.685730 3.766529 3.750316 39 H 3.735345 3.917147 2.133604 3.577866 4.908519 40 H 5.159346 5.044443 3.426075 5.645415 6.479982 41 H 5.604230 5.735567 3.423561 5.339522 6.999166 42 H 4.942079 2.860788 3.752238 6.229857 5.529015 43 H 4.948850 5.364147 7.159066 5.825740 3.494277 44 H 6.457701 4.456991 4.797619 7.243175 7.037811 45 H 6.334163 6.888468 8.583716 6.863475 4.839121 46 H 4.581195 5.216584 6.173976 4.623348 3.728219 47 H 8.291629 8.766134 10.410430 8.612453 6.866413 48 H 7.060602 7.544478 8.550629 6.972556 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634544 6.767542 0.000000 19 C 1.383901 2.789585 7.991876 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402367 4.185129 6.870454 4.129405 4.804909 22 C 6.652439 7.247171 1.368381 8.008076 8.521569 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911134 7.745844 1.475048 9.258359 9.117004 25 C 4.534503 4.153223 7.384870 5.130989 4.785582 26 C 9.126019 9.106640 2.508039 10.487481 10.473719 27 C 8.099626 7.516356 2.484433 9.395698 8.888639 28 C 10.322052 10.101085 3.778905 11.674911 11.479509 29 C 9.423139 8.687909 3.763852 10.700847 10.047476 30 C 10.454445 9.913567 4.266656 11.771164 11.286227 31 C 11.808449 11.139276 5.704570 13.109709 12.500552 32 H 2.766011 3.846954 4.314984 3.986053 4.811895 33 H 4.123139 4.470986 3.660355 5.449163 5.722578 34 H 2.941983 4.210033 4.681534 4.229804 5.209821 35 H 4.551013 3.774226 4.071745 5.567086 4.933145 36 H 3.380597 2.959059 5.335420 4.155658 3.803340 37 H 4.574055 4.589826 4.289932 5.531762 5.540670 38 H 3.962581 2.851110 4.918159 5.012432 4.165156 39 H 3.355098 1.083637 6.547199 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839241 2.167384 8.869599 3.400585 1.083204 42 H 3.335858 4.693628 7.095658 3.997811 5.204870 43 H 7.568024 8.282261 2.213722 8.915164 9.545093 44 H 5.408740 4.672491 8.125404 5.877647 5.188105 45 H 9.249405 9.498268 2.735433 10.614251 10.840254 46 H 7.331030 6.551334 2.673529 8.582157 7.912598 47 H 11.258029 11.134460 4.655151 12.619839 12.511580 48 H 9.762351 8.771818 4.633909 10.984356 10.096442 21 22 23 24 25 21 C 0.000000 22 C 6.838225 0.000000 23 C 4.756512 8.826318 0.000000 24 C 7.935165 2.536642 9.768463 0.000000 25 C 2.091578 7.702562 5.217713 8.163413 0.000000 26 C 9.018923 3.022461 11.072258 1.401382 9.328770 27 C 8.101129 3.766795 9.714274 1.400870 7.981329 28 C 10.095366 4.404268 12.175058 2.421977 10.203075 29 C 9.282017 4.948107 10.949112 2.422059 8.982875 30 C 10.213309 5.202951 12.118636 2.791746 10.045069 31 C 11.475710 6.616686 13.395652 4.229677 11.164102 32 H 4.769714 4.230427 4.838895 5.697233 5.924834 33 H 3.245646 3.817513 6.102002 4.693249 3.888715 34 H 2.642698 4.445448 5.187965 5.972825 4.134718 35 H 6.321407 4.870228 5.693622 4.863812 6.510952 36 H 5.984421 5.798428 4.302199 6.375508 6.461839 37 H 6.875102 4.677667 5.930531 5.330746 7.535815 38 H 3.770812 5.622415 5.056709 5.623467 3.250880 39 H 4.680271 7.217225 3.372224 7.354266 4.237625 40 H 4.581666 8.524815 2.163075 9.987063 5.829760 41 H 5.641603 9.388892 2.141564 9.781137 5.299672 42 H 1.081185 6.862507 4.882293 8.274432 3.152496 43 H 7.558030 1.079927 9.796970 2.941673 8.488644 44 H 3.135930 8.551837 5.751158 8.775390 1.080509 45 H 9.163338 2.726807 11.317338 2.162018 9.695085 46 H 7.455880 4.031228 8.803517 2.146726 7.219709 47 H 10.969733 5.068014 13.169675 3.406307 11.139763 48 H 9.611295 5.890364 11.100878 3.406729 9.087194 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805468 6.152683 8.075681 7.531705 8.391817 33 H 5.793249 4.972704 6.892823 6.217057 7.073927 34 H 7.003596 6.440606 8.236057 7.761912 8.569075 35 H 6.184232 4.662848 7.124718 5.846229 6.978725 36 H 7.651232 6.349724 8.708958 7.585311 8.679107 37 H 6.461411 5.534611 7.555066 6.775372 7.690697 38 H 6.962321 5.267858 7.825230 6.357882 7.561295 39 H 8.745063 6.945658 9.631580 8.025283 9.311019 40 H 11.157975 10.231108 12.393769 11.563093 12.578294 41 H 11.162400 9.422340 12.094477 10.502127 11.793600 42 H 9.288433 8.601723 10.444477 9.837288 10.692710 43 H 2.915976 4.304285 4.246651 5.302438 5.276820 44 H 9.947468 8.449316 10.720966 9.341926 10.443037 45 H 1.084498 3.404067 2.133929 3.875383 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399587 3.328948 0.000000 34 H 9.947785 2.561961 1.782522 0.000000 35 H 8.227306 3.061646 4.270099 4.699876 0.000000 36 H 9.963700 2.502276 4.748156 4.521663 1.777465 37 H 9.003297 2.488040 4.909275 4.831444 1.774748 38 H 8.741811 4.038729 2.568322 3.507204 3.450931 39 H 10.468011 4.301441 4.513824 4.670692 3.444677 40 H 13.943333 4.520774 6.127507 4.696194 6.453156 41 H 12.943799 5.786132 6.577153 6.217230 5.484387 42 H 12.001799 4.678421 3.636335 2.534592 6.707257 43 H 6.618869 5.166485 4.632376 5.207286 5.932828 44 H 11.473973 6.864979 4.778355 5.186517 7.124878 45 H 4.587330 6.825715 5.997477 7.007464 6.639652 46 H 4.600625 5.592875 4.469335 5.940842 3.822467 47 H 2.674411 8.950990 7.787392 9.076036 8.139438 48 H 2.673186 8.068168 6.702837 8.301845 6.074589 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964118 4.801382 0.000000 39 H 3.096271 4.633114 2.389500 0.000000 40 H 4.974731 6.200482 5.988229 4.955803 0.000000 41 H 4.460771 6.230382 4.724364 2.501724 4.297704 42 H 6.205060 6.991444 4.582143 5.346105 4.212851 43 H 6.842650 5.654774 6.600757 8.272183 9.365781 44 H 7.148665 8.296919 3.767898 4.598425 6.605082 45 H 7.950921 6.661157 7.482254 9.248854 11.196932 46 H 5.533724 4.945342 4.346721 5.923828 9.469191 47 H 9.689206 8.460578 8.859434 10.691160 13.301579 48 H 7.840842 7.199100 6.450498 8.003930 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127733 0.000000 43 H 10.431287 7.513799 0.000000 44 H 5.502445 4.168940 9.341231 0.000000 45 H 11.600566 9.311111 2.266872 10.393089 0.000000 46 H 8.400495 8.023802 4.774197 7.656070 4.295453 47 H 13.147596 11.272058 4.702546 11.668158 2.461195 48 H 10.446497 10.257046 6.322324 9.331763 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617344 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303132946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000761 -0.000003021 -0.000001989 2 9 0.000000577 -0.000002434 -0.000000090 3 9 -0.000000410 0.000001261 0.000000618 4 8 -0.000000166 0.000001418 0.000000621 5 7 0.000000060 -0.000001143 0.000003334 6 7 -0.000000100 -0.000000082 -0.000001443 7 7 -0.000000435 0.000000397 0.000004075 8 7 -0.000000153 -0.000001476 0.000005307 9 7 -0.000000720 0.000002658 -0.000001065 10 6 -0.000000223 0.000000057 0.000000275 11 6 0.000000331 -0.000000369 -0.000001560 12 6 0.000000299 -0.000001550 0.000001487 13 6 -0.000000100 0.000000280 0.000000404 14 6 -0.000000047 0.000001083 -0.000002647 15 6 0.000000447 -0.000001186 -0.000001827 16 6 0.000000273 -0.000000822 0.000000087 17 6 -0.000000384 0.000001892 0.000000722 18 6 0.000000530 -0.000001115 -0.000001590 19 6 -0.000000048 -0.000000612 0.000000132 20 6 -0.000000547 0.000002240 0.000000684 21 6 0.000000204 -0.000001901 0.000003805 22 6 0.000000605 -0.000002834 -0.000002039 23 6 -0.000000104 0.000000989 0.000000805 24 6 0.000000170 -0.000000321 -0.000001575 25 6 -0.000000109 0.000000143 0.000005088 26 6 0.000000347 -0.000001070 -0.000002119 27 6 -0.000000117 0.000001357 -0.000001114 28 6 0.000000078 -0.000000361 -0.000001965 29 6 -0.000000439 0.000002086 -0.000000986 30 6 -0.000000319 0.000001217 -0.000001276 31 6 -0.000000008 0.000002229 -0.000001404 32 1 0.000000347 -0.000001453 -0.000001802 33 1 0.000000228 -0.000001449 0.000001599 34 1 0.000000474 -0.000002568 0.000001052 35 1 -0.000000287 0.000001975 -0.000002417 36 1 -0.000000174 0.000001467 -0.000002709 37 1 0.000000102 0.000000627 -0.000004051 38 1 -0.000000496 0.000001516 0.000001888 39 1 -0.000000696 0.000002941 0.000000824 40 1 0.000000353 -0.000001603 0.000000120 41 1 -0.000000774 0.000003491 0.000001012 42 1 0.000000426 -0.000003172 0.000003457 43 1 0.000000908 -0.000003770 -0.000002057 44 1 -0.000000663 0.000001073 0.000006259 45 1 0.000000670 -0.000002407 -0.000002366 46 1 -0.000000351 0.000001955 -0.000000810 47 1 0.000000350 -0.000001003 -0.000002173 48 1 -0.000000672 0.000003372 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000058 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 71 DE= 4.55D-12 DEPred=-1.95D-11 R=-2.33D-01 Trust test=-2.33D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00106 0.00253 0.00284 0.00452 0.00584 Eigenvalues --- 0.00810 0.00937 0.01318 0.01481 0.01490 Eigenvalues --- 0.01575 0.01841 0.01954 0.02093 0.02109 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02196 Eigenvalues --- 0.02199 0.02211 0.02211 0.02235 0.02242 Eigenvalues --- 0.02272 0.02277 0.02286 0.02306 0.02423 Eigenvalues --- 0.02484 0.02505 0.02731 0.02819 0.04064 Eigenvalues --- 0.04888 0.05106 0.05284 0.05635 0.05694 Eigenvalues --- 0.05718 0.05825 0.06733 0.07026 0.07244 Eigenvalues --- 0.07775 0.08451 0.08788 0.09252 0.12247 Eigenvalues --- 0.14455 0.15065 0.15116 0.15925 0.15976 Eigenvalues --- 0.15995 0.16000 0.16004 0.16007 0.16013 Eigenvalues --- 0.16023 0.16043 0.16094 0.16293 0.17240 Eigenvalues --- 0.17576 0.19913 0.20356 0.21259 0.22013 Eigenvalues --- 0.22528 0.22742 0.23075 0.23696 0.24089 Eigenvalues --- 0.24254 0.24435 0.24897 0.24969 0.25059 Eigenvalues --- 0.25346 0.25959 0.26272 0.26831 0.27912 Eigenvalues --- 0.28449 0.28883 0.29695 0.30892 0.31623 Eigenvalues --- 0.32497 0.33681 0.34059 0.34150 0.34561 Eigenvalues --- 0.34574 0.34634 0.34911 0.34996 0.35216 Eigenvalues --- 0.35454 0.35484 0.35536 0.35618 0.35671 Eigenvalues --- 0.35704 0.35758 0.35932 0.36198 0.36490 Eigenvalues --- 0.37043 0.40112 0.40879 0.42001 0.42690 Eigenvalues --- 0.43064 0.43490 0.44320 0.45967 0.46184 Eigenvalues --- 0.46602 0.46853 0.47263 0.47500 0.47689 Eigenvalues --- 0.48258 0.49418 0.49940 0.50675 0.52362 Eigenvalues --- 0.52928 0.53327 0.55227 0.56534 0.60614 Eigenvalues --- 0.63403 0.65795 1.30159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.69386536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47452 0.52548 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04759 0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 0.00000 -0.00000 1.94108 A16 1.94884 0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 0.00000 1.88191 A21 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 -0.00000 0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 -0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 -0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 -0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 -0.00000 -0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 -0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.379622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550216 2.613103 2 9 0 -3.555639 -0.925058 1.740157 3 9 0 -6.938569 -0.986894 -1.491871 4 8 0 -0.783426 0.307281 -1.221404 5 7 0 -2.204357 2.004696 0.784785 6 7 0 1.569344 -1.036726 0.238603 7 7 0 -1.995110 2.742734 -0.324940 8 7 0 -3.830418 3.466180 0.764864 9 7 0 8.697229 0.779564 -1.731502 10 6 0 -1.506737 -0.179292 -0.116405 11 6 0 -0.867493 -1.537583 0.291254 12 6 0 -1.388221 0.834168 1.047345 13 6 0 -2.976246 -0.397452 -0.489808 14 6 0 -0.783593 -2.491032 -0.903367 15 6 0 0.498882 -1.349175 0.899711 16 6 0 -3.934664 -0.764743 0.452947 17 6 0 -3.420154 -0.237134 -1.803064 18 6 0 2.669323 -0.932464 1.066499 19 6 0 -5.270034 -0.968939 0.152490 20 6 0 -4.751857 -0.432987 -2.158330 21 6 0 -3.307295 2.438471 1.413078 22 6 0 2.416516 -1.173439 2.389558 23 6 0 -5.651665 -0.795625 -1.169324 24 6 0 3.974133 -0.574151 0.479259 25 6 0 -2.994022 3.608054 -0.292394 26 6 0 5.158273 -0.666226 1.223037 27 6 0 4.034634 -0.132337 -0.848738 28 6 0 6.375583 -0.316912 0.660473 29 6 0 5.247482 0.217986 -1.422706 30 6 0 6.421310 0.127358 -0.666628 31 6 0 7.682000 0.488611 -1.256374 32 1 0 -1.519271 -1.969138 1.058035 33 1 0 -0.343972 1.144540 1.132542 34 1 0 -1.719493 0.407359 1.993875 35 1 0 -0.125529 -2.073268 -1.665990 36 1 0 -1.773744 -2.651105 -1.336029 37 1 0 -0.383474 -3.455176 -0.582697 38 1 0 -1.026874 1.242023 -1.341406 39 1 0 -2.694950 0.040102 -2.559032 40 1 0 -5.980308 -1.249791 0.919844 41 1 0 -5.093316 -0.309551 -3.178870 42 1 0 -3.675419 1.985371 2.323104 43 1 0 3.095852 -1.143137 3.228501 44 1 0 -3.115516 4.364841 -1.053979 45 1 0 5.135482 -1.024446 2.246411 46 1 0 3.117850 -0.065221 -1.422372 47 1 0 7.289720 -0.391367 1.238467 48 1 0 5.291195 0.562066 -2.449932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445412 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531028 4.239654 6.295540 0.000000 5 N 4.975604 3.364841 6.045290 2.987483 0.000000 6 N 2.561240 5.341590 8.682258 3.077906 4.877436 7 N 5.885745 4.489162 6.301559 2.864133 1.349064 8 N 7.045227 4.506625 5.880759 4.817474 2.186414 9 N 9.345177 12.848771 15.737089 9.506107 11.255098 10 C 3.802550 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114585 6.351438 2.387200 3.818183 12 C 3.569849 2.876207 6.369477 2.406367 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826785 14 C 3.953187 4.138204 6.363371 2.816328 5.007993 15 C 1.744521 4.162375 7.820907 2.981156 4.309195 16 C 5.225496 1.351396 3.585403 3.725988 3.282358 17 C 6.219727 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261311 9.942826 4.323533 5.697282 19 C 6.536940 2.337041 2.342702 4.862712 4.317485 20 C 7.373943 4.107466 2.352166 4.144186 4.592818 21 C 5.820445 3.388507 5.775638 4.225207 1.341412 22 C 1.715252 6.012491 10.130050 5.046900 5.833379 23 C 7.480773 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642674 11.096971 5.128698 6.702054 25 C 7.009173 4.999578 6.173471 4.079815 2.086778 26 C 4.698377 8.733079 12.401900 6.498215 7.844374 27 C 4.972930 8.058723 11.025201 4.852406 6.794138 28 C 6.073655 10.008233 13.503632 7.428491 8.889358 29 C 6.290337 9.423651 12.245667 6.034928 7.974664 30 C 6.755901 10.316961 13.431639 7.228303 8.946123 31 C 8.189584 11.715895 14.696721 8.467440 10.208080 32 H 2.789339 2.387925 6.069235 3.304451 4.041704 33 H 3.266261 3.868751 7.410753 2.536766 2.078903 34 H 3.217808 2.282793 6.429084 3.350261 2.061184 35 H 4.400582 4.968489 6.901307 2.509482 5.192072 36 H 4.818518 3.951874 5.428564 3.121845 5.134176 37 H 3.891700 4.675445 7.063164 3.837186 5.915727 38 H 5.159561 4.537281 6.319719 0.973349 2.547317 39 H 6.419037 4.489470 4.494647 2.348309 3.909146 40 H 6.954444 2.580191 2.608400 5.832409 4.986756 41 H 8.326220 5.190388 2.590311 4.773605 5.423318 42 H 5.678122 2.970652 5.834085 4.872694 2.128573 43 H 2.451377 6.819462 11.090353 6.078994 6.631201 44 H 7.964970 5.998661 6.591551 4.682998 3.127547 45 H 4.424012 8.706421 12.639576 6.988041 8.073741 46 H 4.904938 7.434807 10.098805 3.924169 6.122253 47 H 6.774502 10.870065 14.500124 8.468457 9.802267 48 H 7.116495 9.901255 12.364638 6.202840 8.290227 6 7 8 9 10 6 N 0.000000 7 N 5.225632 0.000000 8 N 7.050570 2.253753 0.000000 9 N 7.614917 10.961686 13.053416 0.000000 10 C 3.213020 2.969888 4.411983 10.375397 0.000000 11 C 2.488334 4.469042 5.834456 10.047120 1.555562 12 C 3.591866 2.427778 3.601612 10.461418 1.547727 13 C 4.647757 3.294022 4.151080 11.798186 1.531822 14 C 2.992560 5.403208 6.895977 10.063230 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514891 4.082815 4.243686 12.912065 2.561590 17 C 5.450032 3.618732 4.525164 12.160172 2.551339 18 C 1.380664 6.099190 7.854023 6.862616 4.405224 19 C 6.840256 4.972885 4.702954 14.201800 3.854640 20 C 6.787296 4.587612 4.959598 13.510381 3.842477 21 C 6.102294 2.198889 1.322884 12.519942 3.526189 22 C 2.315815 6.493640 7.949206 7.761746 4.760262 23 C 7.360934 5.157845 5.022052 14.446038 4.320756 24 C 2.460670 6.876069 8.793000 5.387731 5.527265 25 C 6.533012 1.321992 1.355537 12.114320 4.072712 26 C 3.739892 8.073916 9.903699 4.831544 6.815685 27 C 2.842161 6.700612 8.798413 4.832249 5.589750 28 C 4.878118 8.966658 10.885087 3.509109 7.921707 29 C 4.226458 7.748199 9.886582 3.508771 6.890844 30 C 5.071104 8.820037 10.876342 2.595985 7.953031 31 C 6.475042 9.979734 12.061802 1.158054 9.283238 32 H 3.328725 4.933639 5.913546 10.941378 2.140798 33 H 3.036088 2.721164 4.204819 9.491010 2.159727 34 H 3.997851 3.302551 3.914442 11.069104 2.200615 35 H 2.752179 5.337380 7.093711 9.272756 2.809999 36 H 4.032608 5.492250 6.787108 11.025750 2.769230 37 H 3.215110 6.409205 7.848727 10.085234 3.494362 38 H 3.798614 2.054950 4.152482 9.742906 1.936758 39 H 5.212535 3.575635 4.906688 11.446106 2.725144 40 H 7.583320 5.776812 5.185213 15.052508 4.715148 41 H 7.523227 5.201946 5.603936 13.908997 4.717967 42 H 6.402012 3.226326 2.155210 13.075787 3.916651 43 H 3.358726 7.324263 8.676896 7.724883 5.770721 44 H 7.266059 2.101914 2.151016 12.363422 4.910842 45 H 4.092528 8.464564 10.136472 5.635981 7.100441 46 H 2.469924 5.935598 8.095258 5.651433 4.806804 47 H 5.842851 9.923451 11.779746 3.488965 8.902713 48 H 4.861741 7.896907 10.098149 3.487767 7.225430 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889626 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840430 4.494161 17 C 3.548721 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425496 5.880542 4.269910 2.216366 19 C 4.441281 4.372691 2.449614 4.853838 5.829520 20 C 4.723229 4.816231 2.436807 4.643017 6.145021 21 C 4.797930 2.527923 3.431184 6.002915 5.394144 22 C 3.914102 4.506445 6.162368 4.777039 2.434717 23 C 5.056885 5.074130 2.788933 5.161711 6.512799 24 C 4.940130 5.573232 7.019834 5.312442 3.585361 25 C 5.598246 3.473894 4.010407 6.515991 6.180260 26 C 6.159329 6.718529 8.317240 6.569420 4.720263 27 C 5.225432 5.825514 7.025066 5.364861 4.127870 28 C 7.354488 7.858200 9.422650 7.643703 5.971467 29 C 6.588824 7.107277 8.299323 6.631920 5.513513 30 C 7.537652 8.026584 9.413859 7.669592 6.301486 31 C 8.921571 9.364584 10.722450 8.981601 7.721616 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189938 2.642580 34 H 2.721695 1.089874 2.897556 4.203640 3.033775 35 H 2.160619 4.172501 3.509751 1.090490 2.738070 36 H 2.170086 4.239838 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722375 38 H 3.227567 2.450111 2.685730 3.766532 3.750313 39 H 3.735347 3.917146 2.133605 3.577869 4.908519 40 H 5.159344 5.044443 3.426075 5.645407 6.479983 41 H 5.604231 5.735565 3.423560 5.339521 6.999166 42 H 4.942072 2.860788 3.752222 6.229844 5.529018 43 H 4.948849 5.364149 7.159067 5.825740 3.494276 44 H 6.457699 4.456991 4.797616 7.243173 7.037810 45 H 6.334166 6.888462 8.583714 6.863485 4.839123 46 H 4.581192 5.216615 6.173982 4.623330 3.728217 47 H 8.291630 8.766135 10.410428 8.612458 6.866413 48 H 7.060599 7.544507 8.550634 6.972540 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767541 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402356 4.185113 6.870464 4.129391 4.804892 22 C 6.652442 7.247170 1.368381 8.008080 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911136 7.745842 1.475048 9.258361 9.117001 25 C 4.534501 4.153214 7.384874 5.130986 4.785574 26 C 9.126020 9.106636 2.508039 10.487482 10.473716 27 C 8.099631 7.516355 2.484433 9.395701 8.888636 28 C 10.322054 10.101081 3.778905 11.674912 11.479506 29 C 9.423144 8.687908 3.763852 10.700849 10.047473 30 C 10.454448 9.913564 4.266656 11.771165 11.286223 31 C 11.808453 11.139273 5.704570 13.109711 12.500547 32 H 2.766012 3.846958 4.314984 3.986054 4.811900 33 H 4.123140 4.470985 3.660363 5.449163 5.722577 34 H 2.941984 4.210032 4.681544 4.229804 5.209820 35 H 4.551004 3.774220 4.071747 5.567076 4.933137 36 H 3.380587 2.959062 5.335420 4.155648 3.803340 37 H 4.574050 4.589828 4.289929 5.531758 5.540670 38 H 3.962582 2.851110 4.918157 5.012433 4.165156 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335840 4.693608 7.095672 3.997789 5.204847 43 H 7.568027 8.282260 2.213722 8.915169 9.545094 44 H 5.408740 4.672485 8.125407 5.877647 5.188098 45 H 9.249406 9.498265 2.735434 10.614252 10.840252 46 H 7.331037 6.551334 2.673530 8.582161 7.912596 47 H 11.258030 11.134456 4.655150 12.619839 12.511576 48 H 9.762356 8.771817 4.633909 10.984358 10.096438 21 22 23 24 25 21 C 0.000000 22 C 6.838232 0.000000 23 C 4.756494 8.826320 0.000000 24 C 7.935181 2.536642 9.768462 0.000000 25 C 2.091578 7.702562 5.217706 8.163422 0.000000 26 C 9.018930 3.022460 11.072257 1.401382 9.328768 27 C 8.101160 3.766797 9.714273 1.400870 7.981356 28 C 10.095379 4.404268 12.175056 2.421977 10.203078 29 C 9.282049 4.948109 10.949110 2.422059 8.982904 30 C 10.213333 5.202952 12.118635 2.791746 10.045086 31 C 11.475737 6.616687 13.395650 4.229677 11.164122 32 H 4.769707 4.230427 4.838898 5.697233 5.924831 33 H 3.245649 3.817514 6.102002 4.693262 3.888716 34 H 2.642699 4.445453 5.187964 5.972838 4.134719 35 H 6.321399 4.870232 5.693612 4.863813 6.510948 36 H 5.984409 5.798428 4.302193 6.375507 6.461836 37 H 6.875094 4.677667 5.930529 5.330740 7.535812 38 H 3.770808 5.622408 5.056709 5.623466 3.250877 39 H 4.680256 7.217223 3.372224 7.354263 4.237614 40 H 4.581654 8.524819 2.163075 9.987066 5.829759 41 H 5.641584 9.388891 2.141564 9.781132 5.299661 42 H 1.081186 6.862519 4.882268 8.274452 3.152496 43 H 7.558040 1.079927 9.796973 2.941675 8.488644 44 H 3.135929 8.551835 5.751153 8.775397 1.080509 45 H 9.163336 2.726805 11.317338 2.162018 9.695072 46 H 7.455919 4.031231 8.803516 2.146726 7.219749 47 H 10.969740 5.068013 13.169674 3.406306 11.139760 48 H 9.611336 5.890366 11.100876 3.406729 9.087234 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805469 6.152681 8.075681 7.531703 8.391817 33 H 5.793252 4.972733 6.892830 6.217086 7.073946 34 H 7.003602 6.440628 8.236065 7.761935 8.569092 35 H 6.184239 4.662839 7.124723 5.846220 6.978723 36 H 7.651236 6.349716 8.708961 7.585303 8.679104 37 H 6.461414 5.534592 7.555066 6.775352 7.690687 38 H 6.962314 5.267869 7.825225 6.357893 7.561299 39 H 8.745059 6.945656 9.631574 8.025279 9.311014 40 H 11.157977 10.231111 12.393771 11.563096 12.578297 41 H 11.162396 9.422334 12.094472 10.502120 11.793594 42 H 9.288446 8.601755 10.444495 9.837322 10.692738 43 H 2.915975 4.304289 4.246651 5.302442 5.276822 44 H 9.947464 8.449342 10.720966 9.341955 10.443053 45 H 1.084498 3.404067 2.133929 3.875383 3.386119 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399607 3.328945 0.000000 34 H 9.947803 2.561957 1.782522 0.000000 35 H 8.227303 3.061646 4.270105 4.699877 0.000000 36 H 9.963697 2.502274 4.748159 4.521660 1.777465 37 H 9.003286 2.488041 4.909277 4.831444 1.774747 38 H 8.741816 4.038729 2.568322 3.507204 3.450932 39 H 10.468007 4.301447 4.513823 4.670691 3.444674 40 H 13.943336 4.520775 6.127507 4.696194 6.453145 41 H 12.943792 5.786138 6.577152 6.217229 5.484379 42 H 12.001830 4.678410 3.636340 2.534593 6.707246 43 H 6.618871 5.166485 4.632375 5.207292 5.932831 44 H 11.473992 6.864977 4.778355 5.186518 7.124875 45 H 4.587330 6.825718 5.997468 7.007462 6.639665 46 H 4.600625 5.592872 4.469375 5.940871 3.822448 47 H 2.674412 8.950991 7.787392 9.076040 8.139446 48 H 2.673186 8.068165 6.702873 8.301873 6.074574 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801383 0.000000 39 H 3.096281 4.633119 2.389499 0.000000 40 H 4.974718 6.200476 5.988230 4.955803 0.000000 41 H 4.460774 6.230384 4.724363 2.501723 4.297704 42 H 6.205041 6.991434 4.582138 5.346087 4.212830 43 H 6.842650 5.654774 6.600750 8.272181 9.365787 44 H 7.148665 8.296917 3.767896 4.598416 6.605082 45 H 7.950931 6.661169 7.482242 9.248849 11.196935 46 H 5.533709 4.945312 4.346743 5.923827 9.469195 47 H 9.689211 8.460583 8.859426 10.691154 13.301581 48 H 7.840829 7.199074 6.450516 8.003927 11.903150 41 42 43 44 45 41 H 0.000000 42 H 6.127709 0.000000 43 H 10.431287 7.513815 0.000000 44 H 5.502435 4.168940 9.341229 0.000000 45 H 11.600563 9.311115 2.266865 10.393073 0.000000 46 H 8.400490 8.023840 4.774202 7.656110 4.295454 47 H 13.147590 11.272071 4.702544 11.668152 2.461194 48 H 10.446489 10.257087 6.322329 9.331805 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304494149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000742 -0.000003197 -0.000002011 2 9 0.000000534 -0.000002416 -0.000000091 3 9 -0.000000278 0.000001278 0.000000680 4 8 -0.000000307 0.000001398 0.000000645 5 7 0.000000153 -0.000001136 0.000003107 6 7 0.000000123 -0.000000190 -0.000001495 7 7 -0.000000406 0.000000286 0.000003885 8 7 -0.000000013 -0.000001197 0.000005341 9 7 -0.000000477 0.000002767 -0.000001162 10 6 0.000000043 0.000000037 0.000000238 11 6 0.000000255 -0.000000467 -0.000001543 12 6 0.000000220 -0.000001445 0.000001487 13 6 -0.000000013 0.000000355 0.000000385 14 6 -0.000000038 0.000001026 -0.000002711 15 6 0.000000323 -0.000001057 -0.000001682 16 6 0.000000102 -0.000000903 0.000000264 17 6 -0.000000530 0.000001914 0.000000553 18 6 0.000000393 -0.000001122 -0.000001731 19 6 0.000000045 -0.000000595 0.000000212 20 6 -0.000000539 0.000002235 0.000000813 21 6 0.000000039 -0.000001937 0.000003936 22 6 0.000000688 -0.000002731 -0.000001986 23 6 -0.000000211 0.000001007 0.000000535 24 6 0.000000145 -0.000000333 -0.000001587 25 6 -0.000000270 0.000000016 0.000005267 26 6 0.000000364 -0.000001133 -0.000002061 27 6 -0.000000170 0.000001355 -0.000001094 28 6 0.000000188 -0.000000345 -0.000002043 29 6 -0.000000289 0.000002138 -0.000000885 30 6 -0.000000107 0.000001300 -0.000001417 31 6 -0.000000568 0.000002027 -0.000001157 32 1 0.000000392 -0.000001432 -0.000001884 33 1 0.000000206 -0.000001441 0.000001588 34 1 0.000000456 -0.000002593 0.000001080 35 1 -0.000000271 0.000002005 -0.000002398 36 1 -0.000000165 0.000001478 -0.000002696 37 1 0.000000099 0.000000661 -0.000004022 38 1 -0.000000469 0.000001532 0.000001898 39 1 -0.000000640 0.000002903 0.000000847 40 1 0.000000337 -0.000001589 0.000000112 41 1 -0.000000769 0.000003470 0.000001047 42 1 0.000000447 -0.000003145 0.000003510 43 1 0.000000922 -0.000003739 -0.000002060 44 1 -0.000000613 0.000001027 0.000006246 45 1 0.000000654 -0.000002428 -0.000002435 46 1 -0.000000364 0.000001983 -0.000000767 47 1 0.000000328 -0.000001026 -0.000002223 48 1 -0.000000689 0.000003400 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000054 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 72 DE= 7.28D-12 DEPred=-1.38D-11 R=-5.27D-01 Trust test=-5.27D-01 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00241 0.00380 0.00488 0.00567 Eigenvalues --- 0.00822 0.00935 0.01294 0.01465 0.01491 Eigenvalues --- 0.01579 0.01841 0.01948 0.02094 0.02110 Eigenvalues --- 0.02149 0.02154 0.02185 0.02189 0.02194 Eigenvalues --- 0.02200 0.02211 0.02212 0.02235 0.02239 Eigenvalues --- 0.02272 0.02277 0.02285 0.02306 0.02424 Eigenvalues --- 0.02484 0.02506 0.02720 0.02808 0.04062 Eigenvalues --- 0.04875 0.05067 0.05273 0.05635 0.05683 Eigenvalues --- 0.05716 0.05833 0.06712 0.06894 0.07037 Eigenvalues --- 0.07752 0.08445 0.08742 0.09236 0.12145 Eigenvalues --- 0.14183 0.14955 0.15099 0.15929 0.15977 Eigenvalues --- 0.15995 0.16000 0.16004 0.16007 0.16013 Eigenvalues --- 0.16025 0.16041 0.16096 0.16301 0.17234 Eigenvalues --- 0.17556 0.19884 0.20394 0.20881 0.22011 Eigenvalues --- 0.22477 0.22749 0.23031 0.23697 0.24079 Eigenvalues --- 0.24246 0.24426 0.24901 0.24965 0.25060 Eigenvalues --- 0.25353 0.25957 0.26288 0.26837 0.27915 Eigenvalues --- 0.28337 0.28857 0.29662 0.30903 0.31477 Eigenvalues --- 0.32496 0.33609 0.34067 0.34147 0.34557 Eigenvalues --- 0.34574 0.34640 0.34896 0.34989 0.35181 Eigenvalues --- 0.35452 0.35484 0.35529 0.35618 0.35662 Eigenvalues --- 0.35702 0.35762 0.35934 0.36204 0.36485 Eigenvalues --- 0.37010 0.40077 0.40791 0.42010 0.42583 Eigenvalues --- 0.42901 0.43419 0.44296 0.45939 0.46134 Eigenvalues --- 0.46539 0.46783 0.47269 0.47488 0.47673 Eigenvalues --- 0.48229 0.49434 0.49942 0.50495 0.52374 Eigenvalues --- 0.52926 0.53287 0.55207 0.56518 0.60497 Eigenvalues --- 0.63342 0.65757 1.30144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-7.83406128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42697428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 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-0.00435 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000539 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-5.919125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550219 2.613113 2 9 0 -3.555631 -0.925019 1.740176 3 9 0 -6.938578 -0.986903 -1.491833 4 8 0 -0.783429 0.307249 -1.221423 5 7 0 -2.204339 2.004705 0.784744 6 7 0 1.569341 -1.036728 0.238610 7 7 0 -1.995093 2.742724 -0.324994 8 7 0 -3.830400 3.466188 0.764799 9 7 0 8.697217 0.779611 -1.731479 10 6 0 -1.506735 -0.179302 -0.116412 11 6 0 -0.867495 -1.537590 0.291266 12 6 0 -1.388207 0.834177 1.047320 13 6 0 -2.976247 -0.397461 -0.489803 14 6 0 -0.783598 -2.491054 -0.903343 15 6 0 0.498879 -1.349178 0.899721 16 6 0 -3.934662 -0.764729 0.452965 17 6 0 -3.420162 -0.237168 -1.803060 18 6 0 2.669320 -0.932468 1.066505 19 6 0 -5.270035 -0.968924 0.152519 20 6 0 -4.751868 -0.433020 -2.158315 21 6 0 -3.307278 2.438490 1.413029 22 6 0 2.416517 -1.173443 2.389564 23 6 0 -5.651671 -0.795634 -1.169296 24 6 0 3.974128 -0.574148 0.479267 25 6 0 -2.994005 3.608044 -0.292463 26 6 0 5.158286 -0.666364 1.222998 27 6 0 4.034608 -0.132185 -0.848681 28 6 0 6.375595 -0.317037 0.660438 29 6 0 5.247455 0.218153 -1.422644 30 6 0 6.421300 0.127385 -0.666612 31 6 0 7.681989 0.488650 -1.256354 32 1 0 -1.519276 -1.969133 1.058052 33 1 0 -0.343956 1.144546 1.132504 34 1 0 -1.719473 0.407388 1.993860 35 1 0 -0.125531 -2.073303 -1.665971 36 1 0 -1.773749 -2.651129 -1.336004 37 1 0 -0.383483 -3.455196 -0.582660 38 1 0 -1.026870 1.241990 -1.341438 39 1 0 -2.694959 0.040048 -2.559037 40 1 0 -5.980307 -1.249757 0.919882 41 1 0 -5.093331 -0.309604 -3.178855 42 1 0 -3.675399 1.985407 2.323065 43 1 0 3.095855 -1.143133 3.228505 44 1 0 -3.115500 4.364818 -1.054061 45 1 0 5.135510 -1.024712 2.246328 46 1 0 3.117809 -0.064961 -1.422279 47 1 0 7.289747 -0.391603 1.238394 48 1 0 5.291152 0.562351 -2.449831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445409 0.000000 3 F 8.741146 4.679107 0.000000 4 O 4.531042 4.239653 6.295539 0.000000 5 N 4.975620 3.364837 6.045291 2.987482 0.000000 6 N 2.561241 5.341583 8.682258 3.077904 4.877421 7 N 5.885764 4.489159 6.301562 2.864132 1.349064 8 N 7.045244 4.506613 5.880746 4.817469 2.186414 9 N 9.345173 12.848753 15.737093 9.506100 11.255050 10 C 3.802559 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114588 6.351437 2.387200 3.818184 12 C 3.569864 2.876204 6.369478 2.406367 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826785 14 C 3.953181 4.138215 6.363377 2.816323 5.007993 15 C 1.744521 4.162371 7.820905 2.981160 4.309193 16 C 5.225494 1.351396 3.585403 3.725987 3.282356 17 C 6.219729 3.611926 3.610847 2.754460 3.633311 18 C 2.534987 6.261302 9.942825 4.323539 5.697274 19 C 6.536935 2.337041 2.342702 4.862712 4.317484 20 C 7.373942 4.107466 2.352166 4.144185 4.592821 21 C 5.820460 3.388495 5.775629 4.225203 1.341412 22 C 1.715252 6.012484 10.130046 5.046913 5.833385 23 C 7.480770 3.588196 1.340426 4.991879 4.852245 24 C 3.981015 7.642662 11.096971 5.128699 6.702034 25 C 7.009191 4.999571 6.173466 4.079812 2.086778 26 C 4.698378 8.733083 12.401903 6.498238 7.844420 27 C 4.972924 8.058691 11.025198 4.852372 6.794029 28 C 6.073655 10.008233 13.503636 7.428509 8.889387 29 C 6.290332 9.423619 12.245666 6.034897 7.974557 30 C 6.755897 10.316945 13.431641 7.228298 8.946084 31 C 8.189580 11.715876 14.696724 8.467433 10.208035 32 H 2.789337 2.387930 6.069228 3.304450 4.041708 33 H 3.266284 3.868750 7.410753 2.536764 2.078902 34 H 3.217817 2.282792 6.429087 3.350262 2.061184 35 H 4.400577 4.968498 6.901318 2.509478 5.192070 36 H 4.818513 3.951891 5.428572 3.121836 5.134177 37 H 3.891688 4.675456 7.063168 3.837182 5.915727 38 H 5.159577 4.537280 6.319721 0.973349 2.547316 39 H 6.419042 4.489470 4.494647 2.348310 3.909151 40 H 6.954437 2.580192 2.608399 5.832409 4.986754 41 H 8.326219 5.190387 2.590311 4.773605 5.423322 42 H 5.678134 2.970637 5.834073 4.872689 2.128573 43 H 2.451379 6.819454 11.090349 6.079006 6.631207 44 H 7.964989 5.998654 6.591547 4.682994 3.127547 45 H 4.424015 8.706437 12.639576 6.988079 8.073845 46 H 4.904930 7.434758 10.098799 3.924097 6.122069 47 H 6.774504 10.870075 14.500129 8.468486 9.802334 48 H 7.116488 9.901212 12.364637 6.202789 8.290069 6 7 8 9 10 6 N 0.000000 7 N 5.225619 0.000000 8 N 7.050555 2.253753 0.000000 9 N 7.614917 10.961638 13.053364 0.000000 10 C 3.213014 2.969888 4.411978 10.375384 0.000000 11 C 2.488334 4.469042 5.834452 10.047121 1.555562 12 C 3.591850 2.427778 3.601612 10.461381 1.547728 13 C 4.647753 3.294023 4.151071 11.798179 1.531822 14 C 2.992564 5.403206 6.895972 10.063246 2.546838 15 C 1.296372 4.946058 6.476775 8.869482 2.534487 16 C 5.514887 4.082814 4.243674 12.912055 2.561590 17 C 5.450032 3.618737 4.525156 12.160174 2.551339 18 C 1.380664 6.099185 7.854016 6.862614 4.405223 19 C 6.840253 4.972886 4.702941 14.201794 3.854640 20 C 6.787296 4.587616 4.959589 13.510387 3.842477 21 C 6.102279 2.198889 1.322884 12.519893 3.526185 22 C 2.315815 6.493650 7.949215 7.761741 4.760266 23 C 7.360934 5.157848 5.022040 14.446040 4.320756 24 C 2.460670 6.876051 8.792981 5.387730 5.527260 25 C 6.532998 1.321992 1.355538 12.114268 4.072709 26 C 3.739882 8.073970 9.903758 4.831543 6.815699 27 C 2.842172 6.700495 8.798293 4.832249 5.589716 28 C 4.878111 8.966695 10.885128 3.509108 7.921716 29 C 4.226466 7.748083 9.886460 3.508771 6.890812 30 C 5.071104 8.819999 10.876300 2.595985 7.953020 31 C 6.475042 9.979689 12.061754 1.158054 9.283226 32 H 3.328726 4.933641 5.913545 10.941381 2.140798 33 H 3.036067 2.721163 4.204822 9.490963 2.159727 34 H 3.997833 3.302552 3.914443 11.069063 2.200616 35 H 2.752182 5.337377 7.093705 9.272772 2.809999 36 H 4.032610 5.492248 6.787102 11.025766 2.769229 37 H 3.215119 6.409203 7.848722 10.085261 3.494361 38 H 3.798608 2.054949 4.152478 9.742885 1.936758 39 H 5.212536 3.575642 4.906684 11.446113 2.725144 40 H 7.583316 5.776811 5.185198 15.052500 4.715148 41 H 7.523229 5.201952 5.603928 13.909008 4.717966 42 H 6.401996 3.226325 2.155210 13.075738 3.916646 43 H 3.358726 7.324274 8.676906 7.724872 5.770725 44 H 7.266046 2.101913 2.151016 12.363369 4.910839 45 H 4.092510 8.464677 10.136600 5.635982 7.100470 46 H 2.469947 5.935394 8.095057 5.651434 4.806742 47 H 5.842842 9.923529 11.779835 3.488963 8.902733 48 H 4.861754 7.896729 10.097962 3.487767 7.225383 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902281 3.059715 0.000000 15 C 1.507546 2.889623 3.861741 2.489913 0.000000 16 C 3.167171 3.064995 1.393648 3.840439 4.494159 17 C 3.548718 3.660776 1.395492 3.583429 4.888811 18 C 3.670998 4.425487 5.880540 4.269910 2.216366 19 C 4.441282 4.372691 2.449614 4.853848 5.829517 20 C 4.723226 4.816232 2.436807 4.643018 6.145020 21 C 4.797927 2.527923 3.431176 6.002911 5.394140 22 C 3.914102 4.506449 6.162369 4.777035 2.434717 23 C 5.056885 5.074131 2.788934 5.161717 6.512797 24 C 4.940130 5.573213 7.019831 5.312447 3.585360 25 C 5.598243 3.473894 4.010403 6.515986 6.180258 26 C 6.159318 6.718561 8.317249 6.569384 4.720256 27 C 5.225443 5.825427 7.025045 5.364920 4.127876 28 C 7.354481 7.858218 9.422657 7.643677 5.971462 29 C 6.588834 7.107195 8.299304 6.631974 5.513518 30 C 7.537653 8.026551 9.413853 7.669604 6.301485 31 C 8.921572 9.364548 10.722443 8.981615 7.721615 32 H 1.094993 2.806394 2.643628 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189934 2.642578 34 H 2.721697 1.089874 2.897558 4.203643 3.033769 35 H 2.160619 4.172498 3.509757 1.090490 2.738069 36 H 2.170085 4.239839 2.690925 1.092345 3.443600 37 H 2.162227 4.697342 4.010086 1.092016 2.722375 38 H 3.227567 2.450110 2.685731 3.766527 3.750315 39 H 3.735344 3.917149 2.133605 3.577863 4.908520 40 H 5.159346 5.044443 3.426076 5.645418 6.479980 41 H 5.604228 5.735567 3.423560 5.339520 6.999165 42 H 4.942068 2.860787 3.752212 6.229841 5.529011 43 H 4.948850 5.364153 7.159068 5.825737 3.494277 44 H 6.457697 4.456991 4.797612 7.243167 7.037809 45 H 6.334144 6.888539 8.583731 6.863412 4.839108 46 H 4.581214 5.216469 6.173944 4.623440 3.728229 47 H 8.291618 8.766181 10.410443 8.612411 6.866406 48 H 7.060616 7.544388 8.550604 6.972625 6.151368 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634542 6.767543 0.000000 19 C 1.383901 2.789585 7.991874 0.000000 20 C 2.756199 1.392122 8.106968 2.428094 0.000000 21 C 3.402344 4.185107 6.870456 4.129379 4.804884 22 C 6.652438 7.247173 1.368380 8.008075 8.521570 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911130 7.745844 1.475048 9.258356 9.117004 25 C 4.534494 4.153212 7.384869 5.130980 4.785571 26 C 9.126025 9.106646 2.508038 10.487485 10.473723 27 C 8.099609 7.516346 2.484432 9.395686 8.888633 28 C 10.322057 10.101091 3.778904 11.674914 11.479514 29 C 9.423122 8.687900 3.763851 10.700835 10.047472 30 C 10.454438 9.913566 4.266654 11.771159 11.286227 31 C 11.808442 11.139275 5.704568 13.109705 12.500552 32 H 2.766010 3.846951 4.314983 3.986051 4.811892 33 H 4.123139 4.470985 3.660352 5.449163 5.722577 34 H 2.941985 4.210035 4.681529 4.229806 5.209823 35 H 4.551014 3.774225 4.071747 5.567088 4.933145 36 H 3.380601 2.959058 5.335420 4.155662 3.803340 37 H 4.574058 4.589825 4.289930 5.531765 5.540669 38 H 3.962582 2.851113 4.918159 5.012434 4.165159 39 H 3.355098 1.083637 6.547201 3.873186 2.148312 40 H 2.153584 3.872220 8.656686 1.082682 3.413417 41 H 3.839240 2.167384 8.869599 3.400585 1.083204 42 H 3.335826 4.693601 7.095661 3.997774 5.204838 43 H 7.568023 8.282264 2.213720 8.915164 9.545095 44 H 5.408734 4.672482 8.125404 5.877640 5.188095 45 H 9.249419 9.498278 2.735431 10.614259 10.840258 46 H 7.331000 6.551314 2.673529 8.582136 7.912587 47 H 11.258040 11.134470 4.655150 12.619847 12.511587 48 H 9.762326 8.771803 4.633908 10.984338 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756485 8.826318 0.000000 24 C 7.935161 2.536640 9.768461 0.000000 25 C 2.091578 7.702573 5.217702 8.163405 0.000000 26 C 9.018980 3.022467 11.072261 1.401382 9.328829 27 C 8.101049 3.766785 9.714266 1.400870 7.981234 28 C 10.095412 4.404271 12.175061 2.421976 10.203121 29 C 9.281939 4.948099 10.949105 2.422059 8.982780 30 C 10.213293 5.202947 12.118635 2.791745 10.045046 31 C 11.475691 6.616682 13.395651 4.229675 11.164075 32 H 4.769707 4.230426 4.838892 5.697233 5.924831 33 H 3.245653 3.817523 6.102002 4.693238 3.888716 34 H 2.642700 4.445449 5.187967 5.972814 4.134719 35 H 6.321394 4.870228 5.693623 4.863817 6.510942 36 H 5.984406 5.798425 4.302202 6.375511 6.461830 37 H 6.875092 4.677660 5.930533 5.330750 7.535807 38 H 3.770804 5.622421 5.056712 5.623461 3.250874 39 H 4.680253 7.217230 3.372224 7.354268 4.237615 40 H 4.581642 8.524813 2.163075 9.987060 5.829752 41 H 5.641579 9.388893 2.141564 9.781138 5.299660 42 H 1.081186 6.862521 4.882256 8.274430 3.152496 43 H 7.558047 1.079927 9.796970 2.941670 8.488657 44 H 3.135930 8.551848 5.751149 8.775381 1.080509 45 H 9.163450 2.726822 11.317342 2.162017 9.695200 46 H 7.455735 4.031215 8.803503 2.146726 7.219538 47 H 10.969816 5.068021 13.169682 3.406306 11.139850 48 H 9.611170 5.890353 11.100868 3.406728 9.087041 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437931 32 H 6.805457 6.152693 8.075673 7.531714 8.391818 33 H 5.793294 4.972621 6.892854 6.216982 7.073905 34 H 7.003624 6.440546 8.236075 7.761856 8.569055 35 H 6.184202 4.662903 7.124696 5.846277 6.978736 36 H 7.651202 6.349769 8.708936 7.585353 8.679116 37 H 6.461361 5.534681 7.555028 6.775435 7.690709 38 H 6.962350 5.267801 7.825252 6.357829 7.561282 39 H 8.745072 6.945650 9.631588 8.025276 9.311020 40 H 11.157978 10.231095 12.393772 11.563080 12.578288 41 H 11.162403 9.422338 12.094481 10.502126 11.793603 42 H 9.288490 8.601650 10.444523 9.837218 10.692697 43 H 2.915989 4.304268 4.246657 5.302422 5.276812 44 H 9.947529 8.449216 10.721015 9.341825 10.443013 45 H 1.084498 3.404067 2.133931 3.875384 3.386119 46 H 3.394514 1.083538 3.874845 2.148382 3.394272 47 H 2.149152 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084202 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399562 3.328952 0.000000 34 H 9.947763 2.561966 1.782522 0.000000 35 H 8.227318 3.061646 4.270096 4.699877 0.000000 36 H 9.963711 2.502274 4.748156 4.521666 1.777465 37 H 9.003311 2.488040 4.909274 4.831447 1.774748 38 H 8.741796 4.038729 2.568318 3.507204 3.450928 39 H 10.468013 4.301439 4.513824 4.670695 3.444674 40 H 13.943328 4.520773 6.127507 4.696196 6.453159 41 H 12.943802 5.786129 6.577152 6.217232 5.484385 42 H 12.001783 4.678409 3.636344 2.534594 6.707242 43 H 6.618860 5.166486 4.632385 5.207288 5.932827 44 H 11.473943 6.864976 4.778355 5.186518 7.124868 45 H 4.587331 6.825694 5.997568 7.007527 6.639591 46 H 4.600626 5.592894 4.469188 5.940743 3.822575 47 H 2.674410 8.950978 7.787450 9.076076 8.139398 48 H 2.673186 8.068183 6.702724 8.301763 6.074666 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964118 4.801380 0.000000 39 H 3.096268 4.633112 2.389505 0.000000 40 H 4.974736 6.200486 5.988230 4.955803 0.000000 41 H 4.460770 6.230381 4.724367 2.501723 4.297704 42 H 6.205040 6.991431 4.582135 5.346083 4.212814 43 H 6.842648 5.654768 6.600762 8.272188 9.365779 44 H 7.148657 8.296912 3.767892 4.598417 6.605075 45 H 7.950860 6.661058 7.482308 9.248865 11.196940 46 H 5.533809 4.945472 4.346611 5.923810 9.469169 47 H 9.689166 8.460513 8.859474 10.691172 13.301586 48 H 7.840911 7.199200 6.450415 8.003918 11.903129 41 42 43 44 45 41 H 0.000000 42 H 6.127701 0.000000 43 H 10.431289 7.513818 0.000000 44 H 5.502435 4.168941 9.341243 0.000000 45 H 11.600567 9.311220 2.266912 10.393207 0.000000 46 H 8.400490 8.023671 4.774174 7.655891 4.295453 47 H 13.147601 11.272139 4.702560 11.668250 2.461198 48 H 10.446495 10.256933 6.322303 9.331598 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484513 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617346 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6314392564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 0.000003 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000641 -0.000003256 -0.000002216 2 9 0.000000538 -0.000002432 -0.000000120 3 9 -0.000000416 0.000001268 0.000000630 4 8 -0.000000202 0.000001490 0.000000523 5 7 -0.000000268 -0.000001137 0.000003005 6 7 0.000000023 -0.000000205 -0.000001281 7 7 -0.000000137 0.000000207 0.000003901 8 7 -0.000000044 -0.000001372 0.000005270 9 7 -0.000000738 0.000002686 -0.000001061 10 6 0.000000018 -0.000000016 0.000000379 11 6 0.000000174 -0.000000126 -0.000001484 12 6 0.000000389 -0.000001353 0.000001500 13 6 -0.000000307 0.000000289 0.000000166 14 6 -0.000000036 0.000000841 -0.000002777 15 6 0.000000503 -0.000001096 -0.000001665 16 6 0.000000260 -0.000000895 0.000000296 17 6 -0.000000417 0.000001894 0.000000687 18 6 0.000000311 -0.000001087 -0.000001699 19 6 -0.000000011 -0.000000588 0.000000103 20 6 -0.000000606 0.000002208 0.000000712 21 6 0.000000432 -0.000001901 0.000004004 22 6 0.000000804 -0.000002753 -0.000001925 23 6 -0.000000060 0.000001016 0.000000683 24 6 0.000000208 -0.000000385 -0.000001553 25 6 -0.000000358 0.000000060 0.000005437 26 6 0.000000491 -0.000001022 -0.000002140 27 6 -0.000000179 0.000001400 -0.000001336 28 6 -0.000000138 -0.000000477 -0.000001641 29 6 -0.000000514 0.000002005 -0.000000871 30 6 -0.000000232 0.000001318 -0.000001495 31 6 0.000000061 0.000002210 -0.000001434 32 1 0.000000383 -0.000001430 -0.000001789 33 1 0.000000196 -0.000001445 0.000001665 34 1 0.000000418 -0.000002609 0.000000998 35 1 -0.000000278 0.000002009 -0.000002364 36 1 -0.000000168 0.000001478 -0.000002704 37 1 0.000000080 0.000000655 -0.000004057 38 1 -0.000000522 0.000001560 0.000001881 39 1 -0.000000617 0.000002966 0.000000899 40 1 0.000000367 -0.000001610 0.000000165 41 1 -0.000000787 0.000003499 0.000001005 42 1 0.000000325 -0.000003144 0.000003441 43 1 0.000000948 -0.000003733 -0.000002069 44 1 -0.000000630 0.000001039 0.000006253 45 1 0.000000669 -0.000002364 -0.000002342 46 1 -0.000000274 0.000001938 -0.000000786 47 1 0.000000388 -0.000000987 -0.000002144 48 1 -0.000000689 0.000003384 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000072 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 73 DE= 3.41D-11 DEPred=-5.92D-11 R=-5.76D-01 Trust test=-5.76D-01 RLast= 2.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00130 0.00254 0.00297 0.00460 0.00569 Eigenvalues --- 0.00816 0.00941 0.01322 0.01484 0.01489 Eigenvalues --- 0.01575 0.01841 0.01945 0.02093 0.02109 Eigenvalues --- 0.02149 0.02154 0.02185 0.02189 0.02194 Eigenvalues --- 0.02199 0.02211 0.02212 0.02234 0.02239 Eigenvalues --- 0.02273 0.02279 0.02286 0.02307 0.02463 Eigenvalues --- 0.02478 0.02511 0.02718 0.02809 0.04064 Eigenvalues --- 0.04880 0.05085 0.05279 0.05635 0.05685 Eigenvalues --- 0.05716 0.05832 0.06727 0.06977 0.07170 Eigenvalues --- 0.07780 0.08473 0.08741 0.09239 0.12244 Eigenvalues --- 0.14403 0.14896 0.15063 0.15928 0.15977 Eigenvalues --- 0.15995 0.16000 0.16004 0.16007 0.16013 Eigenvalues --- 0.16026 0.16041 0.16096 0.16314 0.17242 Eigenvalues --- 0.17601 0.20060 0.20366 0.20874 0.22002 Eigenvalues --- 0.22496 0.22743 0.23099 0.23718 0.24107 Eigenvalues --- 0.24268 0.24422 0.24892 0.24957 0.25050 Eigenvalues --- 0.25359 0.25966 0.26308 0.26865 0.27912 Eigenvalues --- 0.28427 0.28863 0.29679 0.30853 0.31558 Eigenvalues --- 0.32477 0.33630 0.34076 0.34135 0.34561 Eigenvalues --- 0.34574 0.34630 0.34908 0.34982 0.35209 Eigenvalues --- 0.35455 0.35484 0.35540 0.35620 0.35665 Eigenvalues --- 0.35705 0.35761 0.35933 0.36206 0.36479 Eigenvalues --- 0.37085 0.40157 0.40905 0.41997 0.42713 Eigenvalues --- 0.42987 0.43446 0.44304 0.45969 0.46214 Eigenvalues --- 0.46572 0.46844 0.47304 0.47517 0.47696 Eigenvalues --- 0.48234 0.49490 0.50162 0.50623 0.52322 Eigenvalues --- 0.52929 0.53338 0.55233 0.56525 0.60626 Eigenvalues --- 0.63418 0.65773 1.30212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.73445576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56062 0.43938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 -0.00000 0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13349 -0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02104 -0.00000 -0.00001 -0.00000 -0.00001 0.02103 D103 0.00803 0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12062 -0.00000 -0.00001 -0.00000 -0.00001 -3.12063 D105 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 -0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.456103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550226 2.613107 2 9 0 -3.555634 -0.925038 1.740167 3 9 0 -6.938575 -0.986900 -1.491850 4 8 0 -0.783428 0.307260 -1.221416 5 7 0 -2.204345 2.004701 0.784759 6 7 0 1.569341 -1.036727 0.238607 7 7 0 -1.995099 2.742726 -0.324975 8 7 0 -3.830398 3.466193 0.764830 9 7 0 8.697220 0.779598 -1.731487 10 6 0 -1.506736 -0.179299 -0.116410 11 6 0 -0.867495 -1.537588 0.291261 12 6 0 -1.388213 0.834172 1.047329 13 6 0 -2.976247 -0.397458 -0.489806 14 6 0 -0.783598 -2.491048 -0.903352 15 6 0 0.498880 -1.349179 0.899717 16 6 0 -3.934663 -0.764737 0.452956 17 6 0 -3.420159 -0.237154 -1.803062 18 6 0 2.669321 -0.932468 1.066502 19 6 0 -5.270035 -0.968932 0.152506 20 6 0 -4.751864 -0.433006 -2.158322 21 6 0 -3.307278 2.438488 1.413052 22 6 0 2.416517 -1.173447 2.389560 23 6 0 -5.651669 -0.795631 -1.169308 24 6 0 3.974129 -0.574149 0.479264 25 6 0 -2.994007 3.608051 -0.292433 26 6 0 5.158279 -0.666302 1.223016 27 6 0 4.034618 -0.132251 -0.848706 28 6 0 6.375588 -0.316979 0.660454 29 6 0 5.247466 0.218082 -1.422671 30 6 0 6.421303 0.127377 -0.666618 31 6 0 7.681992 0.488639 -1.256361 32 1 0 -1.519275 -1.969135 1.058046 33 1 0 -0.343963 1.144541 1.132521 34 1 0 -1.719484 0.407374 1.993864 35 1 0 -0.125531 -2.073294 -1.665978 36 1 0 -1.773749 -2.651120 -1.336013 37 1 0 -0.383484 -3.455191 -0.582673 38 1 0 -1.026873 1.242002 -1.341427 39 1 0 -2.694956 0.040071 -2.559035 40 1 0 -5.980307 -1.249773 0.919865 41 1 0 -5.093326 -0.309581 -3.178862 42 1 0 -3.675400 1.985401 2.323086 43 1 0 3.095854 -1.143143 3.228502 44 1 0 -3.115501 4.364831 -1.054027 45 1 0 5.135497 -1.024594 2.246365 46 1 0 3.117826 -0.065075 -1.422320 47 1 0 7.289733 -0.391495 1.238428 48 1 0 5.291169 0.562229 -2.449875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445412 0.000000 3 F 8.741149 4.679107 0.000000 4 O 4.531039 4.239654 6.295540 0.000000 5 N 4.975619 3.364842 6.045292 2.987482 0.000000 6 N 2.561240 5.341585 8.682258 3.077904 4.877425 7 N 5.885761 4.489162 6.301560 2.864131 1.349064 8 N 7.045242 4.506627 5.880765 4.817474 2.186414 9 N 9.345175 12.848759 15.737091 9.506102 11.255066 10 C 3.802558 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387200 3.818183 12 C 3.569863 2.876206 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826786 14 C 3.953181 4.138207 6.363374 2.816326 5.007993 15 C 1.744520 4.162372 7.820906 2.981159 4.309194 16 C 5.225496 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611927 3.610847 2.754460 3.633310 18 C 2.534987 6.261306 9.942826 4.323537 5.697276 19 C 6.536938 2.337041 2.342702 4.862712 4.317486 20 C 7.373944 4.107466 2.352166 4.144186 4.592820 21 C 5.820459 3.388509 5.775643 4.225207 1.341412 22 C 1.715253 6.012488 10.130048 5.046909 5.833385 23 C 7.480772 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642666 11.096971 5.128698 6.702040 25 C 7.009189 4.999579 6.173475 4.079815 2.086778 26 C 4.698377 8.733080 12.401901 6.498227 7.844397 27 C 4.972927 8.058704 11.025199 4.852386 6.794073 28 C 6.073654 10.008231 13.503634 7.428501 8.889370 29 C 6.290334 9.423632 12.245667 6.034910 7.974599 30 C 6.755899 10.316951 13.431640 7.228299 8.946097 31 C 8.189581 11.715883 14.696722 8.467435 10.208050 32 H 2.789336 2.387926 6.069231 3.304451 4.041705 33 H 3.266278 3.868750 7.410754 2.536767 2.078903 34 H 3.217820 2.282791 6.429083 3.350262 2.061184 35 H 4.400576 4.968493 6.901314 2.509482 5.192073 36 H 4.818513 3.951881 5.428567 3.121840 5.134176 37 H 3.891689 4.675446 7.063164 3.837185 5.915727 38 H 5.159574 4.537281 6.319719 0.973349 2.547316 39 H 6.419042 4.489470 4.494647 2.348309 3.909147 40 H 6.954441 2.580191 2.608400 5.832409 4.986757 41 H 8.326221 5.190388 2.590311 4.773605 5.423320 42 H 5.678134 2.970655 5.834090 4.872694 2.128573 43 H 2.451378 6.819459 11.090352 6.079003 6.631208 44 H 7.964986 5.998662 6.591556 4.682997 3.127547 45 H 4.424013 8.706429 12.639576 6.988062 8.073797 46 H 4.904935 7.434779 10.098802 3.924128 6.122146 47 H 6.774502 10.870069 14.500127 8.468472 9.802300 48 H 7.116491 9.901230 12.364637 6.202810 8.290134 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050559 2.253753 0.000000 9 N 7.614917 10.961653 13.053376 0.000000 10 C 3.213016 2.969887 4.411984 10.375388 0.000000 11 C 2.488334 4.469041 5.834457 10.047121 1.555562 12 C 3.591855 2.427778 3.601612 10.461394 1.547727 13 C 4.647754 3.294022 4.151083 11.798181 1.531823 14 C 2.992565 5.403207 6.895980 10.063243 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082816 4.243689 12.912058 2.561590 17 C 5.450032 3.618733 4.525168 12.160173 2.551340 18 C 1.380664 6.099186 7.854016 6.862615 4.405223 19 C 6.840254 4.972886 4.702959 14.201796 3.854640 20 C 6.787296 4.587613 4.959604 13.510384 3.842477 21 C 6.102283 2.198889 1.322884 12.519905 3.526190 22 C 2.315815 6.493648 7.949211 7.761743 4.760266 23 C 7.360934 5.157846 5.022058 14.446038 4.320756 24 C 2.460670 6.876056 8.792984 5.387730 5.527261 25 C 6.533001 1.321992 1.355537 12.114281 4.072712 26 C 3.739887 8.073944 9.903725 4.831544 6.815692 27 C 2.842168 6.700543 8.798339 4.832249 5.589730 28 C 4.878114 8.966675 10.885101 3.509108 7.921711 29 C 4.226463 7.748129 9.886506 3.508771 6.890825 30 C 5.071105 8.820011 10.876310 2.595985 7.953023 31 C 6.475042 9.979703 12.061765 1.158054 9.283230 32 H 3.328726 4.933639 5.913549 10.941380 2.140798 33 H 3.036073 2.721165 4.204818 9.490981 2.159727 34 H 3.997840 3.302552 3.914442 11.069080 2.200615 35 H 2.752182 5.337380 7.093714 9.272768 2.810000 36 H 4.032611 5.492247 6.787110 11.025762 2.769229 37 H 3.215120 6.409204 7.848729 10.085257 3.494362 38 H 3.798610 2.054948 4.152481 9.742892 1.936758 39 H 5.212536 3.575636 4.906691 11.446109 2.725144 40 H 7.583317 5.776813 5.185217 15.052502 4.715148 41 H 7.523228 5.201948 5.603942 13.909003 4.717967 42 H 6.402001 3.226326 2.155210 13.075751 3.916653 43 H 3.358726 7.324273 8.676902 7.724877 5.770725 44 H 7.266049 2.101913 2.151016 12.363383 4.910842 45 H 4.092518 8.464625 10.136537 5.635981 7.100456 46 H 2.469937 5.935479 8.095141 5.651433 4.806768 47 H 5.842846 9.923491 11.779787 3.488964 8.902723 48 H 4.861748 7.896801 10.098036 3.487766 7.225402 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059713 0.000000 15 C 1.507547 2.889625 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840434 4.494160 17 C 3.548720 3.660775 1.395492 3.583430 4.888812 18 C 3.670999 4.425490 5.880541 4.269911 2.216366 19 C 4.441281 4.372691 2.449614 4.853842 5.829519 20 C 4.723228 4.816232 2.436807 4.643018 6.145021 21 C 4.797931 2.527923 3.431187 6.002917 5.394143 22 C 3.914102 4.506450 6.162370 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161713 6.512798 24 C 4.940130 5.573220 7.019832 5.312447 3.585360 25 C 5.598246 3.473894 4.010409 6.515991 6.180260 26 C 6.159323 6.718545 8.317244 6.569402 4.720259 27 C 5.225439 5.825463 7.025053 5.364897 4.127874 28 C 7.354484 7.858207 9.422653 7.643691 5.971464 29 C 6.588830 7.107228 8.299312 6.631954 5.513516 30 C 7.537653 8.026563 9.413855 7.669602 6.301485 31 C 8.921573 9.364561 10.722445 8.981613 7.721616 32 H 1.094993 2.806390 2.643630 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642578 34 H 2.721695 1.089874 2.897555 4.203640 3.033773 35 H 2.160619 4.172500 3.509755 1.090490 2.738069 36 H 2.170086 4.239837 2.690922 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722376 38 H 3.227567 2.450111 2.685730 3.766530 3.750315 39 H 3.735346 3.917146 2.133604 3.577868 4.908520 40 H 5.159344 5.044443 3.426075 5.645411 6.479981 41 H 5.604230 5.735566 3.423560 5.339522 6.999166 42 H 4.942074 2.860788 3.752225 6.229848 5.529016 43 H 4.948850 5.364154 7.159069 5.825738 3.494277 44 H 6.457699 4.456991 4.797618 7.243172 7.037810 45 H 6.334154 6.888504 8.583724 6.863446 4.839115 46 H 4.581205 5.216531 6.173960 4.623395 3.728224 47 H 8.291624 8.766158 10.410436 8.612434 6.866409 48 H 7.060609 7.544437 8.550616 6.972592 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634544 6.767542 0.000000 19 C 1.383902 2.789585 7.991876 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402359 4.185116 6.870457 4.129395 4.804896 22 C 6.652440 7.247173 1.368380 8.008078 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911132 7.745843 1.475048 9.258358 9.117003 25 C 4.534503 4.153217 7.384869 5.130989 4.785577 26 C 9.126022 9.106642 2.508038 10.487483 10.473720 27 C 8.099618 7.516349 2.484433 9.395692 8.888634 28 C 10.322055 10.101087 3.778904 11.674912 11.479510 29 C 9.423131 8.687903 3.763851 10.700841 10.047472 30 C 10.454441 9.913565 4.266655 11.771161 11.286225 31 C 11.808446 11.139274 5.704569 13.109707 12.500550 32 H 2.766010 3.846955 4.314983 3.986052 4.811897 33 H 4.123139 4.470986 3.660355 5.449163 5.722578 34 H 2.941982 4.210032 4.681537 4.229803 5.209820 35 H 4.551010 3.774225 4.071747 5.567083 4.933143 36 H 3.380592 2.959060 5.335421 4.155654 3.803339 37 H 4.574052 4.589827 4.289933 5.531759 5.540669 38 H 3.962582 2.851111 4.918158 5.012433 4.165157 39 H 3.355098 1.083637 6.547199 3.873186 2.148312 40 H 2.153584 3.872220 8.656688 1.082682 3.413417 41 H 3.839241 2.167384 8.869599 3.400585 1.083204 42 H 3.335844 4.693612 7.095664 3.997794 5.204852 43 H 7.568026 8.282264 2.213721 8.915167 9.545096 44 H 5.408742 4.672487 8.125403 5.877649 5.188101 45 H 9.249413 9.498272 2.735432 10.614256 10.840256 46 H 7.331016 6.551323 2.673530 8.582147 7.912591 47 H 11.258035 11.134464 4.655150 12.619843 12.511583 48 H 9.762338 8.771809 4.633909 10.984346 10.096436 21 22 23 24 25 21 C 0.000000 22 C 6.838236 0.000000 23 C 4.756499 8.826319 0.000000 24 C 7.935165 2.536641 9.768461 0.000000 25 C 2.091578 7.702570 5.217710 8.163408 0.000000 26 C 9.018952 3.022464 11.072259 1.401382 9.328796 27 C 8.101092 3.766791 9.714269 1.400870 7.981282 28 C 10.095390 4.404269 12.175059 2.421977 10.203095 29 C 9.281981 4.948104 10.949107 2.422059 8.982827 30 C 10.213303 5.202949 12.118634 2.791746 10.045056 31 C 11.475703 6.616684 13.395650 4.229676 11.164087 32 H 4.769710 4.230426 4.838895 5.697233 5.924832 33 H 3.245649 3.817520 6.102002 4.693246 3.888716 34 H 2.642699 4.445455 5.187963 5.972825 4.134719 35 H 6.321401 4.870228 5.693619 4.863817 6.510949 36 H 5.984412 5.798426 4.302196 6.375511 6.461835 37 H 6.875096 4.677663 5.930529 5.330751 7.535812 38 H 3.770807 5.622418 5.056710 5.623463 3.250876 39 H 4.680259 7.217228 3.372224 7.354266 4.237617 40 H 4.581658 8.524816 2.163075 9.987062 5.829761 41 H 5.641589 9.388894 2.141564 9.781136 5.299666 42 H 1.081186 6.862521 4.882273 8.274435 3.152496 43 H 7.558045 1.079927 9.796972 2.941672 8.488653 44 H 3.135929 8.551844 5.751157 8.775383 1.080509 45 H 9.163394 2.726814 11.317340 2.162018 9.695139 46 H 7.455812 4.031223 8.803509 2.146726 7.219626 47 H 10.969774 5.068017 13.169678 3.406306 11.139803 48 H 9.611236 5.890359 11.100871 3.406729 9.087119 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437931 32 H 6.805462 6.152688 8.075677 7.531710 8.391818 33 H 5.793273 4.972668 6.892840 6.217025 7.073920 34 H 7.003615 6.440582 8.236070 7.761890 8.569071 35 H 6.184219 4.662877 7.124709 5.846255 6.978733 36 H 7.651219 6.349748 8.708949 7.585334 8.679114 37 H 6.461390 5.534648 7.555051 6.775406 7.690706 38 H 6.962334 5.267830 7.825239 6.357856 7.561288 39 H 8.745066 6.945653 9.631582 8.025277 9.311017 40 H 11.157977 10.231101 12.393770 11.563086 12.578291 41 H 11.162400 9.422337 12.094477 10.502124 11.793599 42 H 9.288464 8.601691 10.444503 9.837258 10.692707 43 H 2.915982 4.304278 4.246654 5.302431 5.276816 44 H 9.947495 8.449266 10.720986 9.341875 10.443023 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399578 3.328946 0.000000 34 H 9.947780 2.561960 1.782522 0.000000 35 H 8.227315 3.061646 4.270101 4.699877 0.000000 36 H 9.963708 2.502275 4.748157 4.521661 1.777465 37 H 9.003308 2.488040 4.909275 4.831444 1.774747 38 H 8.741803 4.038729 2.568323 3.507204 3.450932 39 H 10.468010 4.301444 4.513824 4.670691 3.444678 40 H 13.943330 4.520773 6.127507 4.696193 6.453152 41 H 12.943798 5.786134 6.577153 6.217228 5.484385 42 H 12.001796 4.678414 3.636340 2.534593 6.707249 43 H 6.618865 5.166484 4.632383 5.207295 5.932827 44 H 11.473956 6.864977 4.778355 5.186518 7.124875 45 H 4.587331 6.825704 5.997522 7.007499 6.639624 46 H 4.600625 5.592885 4.469269 5.940799 3.822523 47 H 2.674411 8.950983 7.787422 9.076060 8.139420 48 H 2.673186 8.068176 6.702787 8.301810 6.074629 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964121 4.801383 0.000000 39 H 3.096275 4.633117 2.389500 0.000000 40 H 4.974725 6.200477 5.988230 4.955803 0.000000 41 H 4.460772 6.230383 4.724364 2.501723 4.297704 42 H 6.205047 6.991436 4.582138 5.346090 4.212834 43 H 6.842648 5.654770 6.600761 8.272187 9.365783 44 H 7.148663 8.296917 3.767894 4.598419 6.605085 45 H 7.950893 6.661111 7.482279 9.248858 11.196937 46 H 5.533768 4.945408 4.346668 5.923817 9.469180 47 H 9.689188 8.460549 8.859452 10.691164 13.301582 48 H 7.840878 7.199152 6.450457 8.003922 11.903137 41 42 43 44 45 41 H 0.000000 42 H 6.127714 0.000000 43 H 10.431290 7.513817 0.000000 44 H 5.502440 4.168940 9.341240 0.000000 45 H 11.600566 9.311168 2.266890 10.393144 0.000000 46 H 8.400490 8.023742 4.774187 7.655983 4.295453 47 H 13.147597 11.272101 4.702551 11.668199 2.461196 48 H 10.446493 10.256994 6.322315 9.331681 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306730635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 -0.000002 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2402 727. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000839 -0.000003092 -0.000002009 2 9 0.000000492 -0.000002415 -0.000000176 3 9 -0.000000391 0.000001265 0.000000629 4 8 -0.000000292 0.000001453 0.000000684 5 7 0.000000044 -0.000001110 0.000003224 6 7 0.000000139 -0.000000117 -0.000001618 7 7 -0.000000333 0.000000119 0.000004171 8 7 -0.000000184 -0.000001288 0.000005319 9 7 -0.000000494 0.000002750 -0.000001158 10 6 -0.000000200 -0.000000025 0.000000260 11 6 0.000000148 -0.000000383 -0.000001599 12 6 0.000000203 -0.000001346 0.000001502 13 6 -0.000000245 0.000000274 0.000000399 14 6 -0.000000058 0.000001020 -0.000002705 15 6 0.000000252 -0.000001190 -0.000001626 16 6 0.000000326 -0.000000810 -0.000000014 17 6 -0.000000269 0.000001896 0.000000917 18 6 0.000000431 -0.000001130 -0.000001515 19 6 0.000000200 -0.000000606 0.000000355 20 6 -0.000000499 0.000002277 0.000000670 21 6 0.000000382 -0.000002106 0.000003821 22 6 0.000000643 -0.000002813 -0.000002011 23 6 -0.000000276 0.000000973 0.000000657 24 6 0.000000125 -0.000000323 -0.000001623 25 6 -0.000000312 0.000000249 0.000005162 26 6 0.000000425 -0.000001106 -0.000002048 27 6 -0.000000133 0.000001360 -0.000001170 28 6 0.000000185 -0.000000321 -0.000002068 29 6 -0.000000292 0.000002106 -0.000000880 30 6 -0.000000153 0.000001278 -0.000001368 31 6 -0.000000514 0.000002049 -0.000001175 32 1 0.000000429 -0.000001412 -0.000001897 33 1 0.000000193 -0.000001452 0.000001593 34 1 0.000000500 -0.000002567 0.000001020 35 1 -0.000000264 0.000002004 -0.000002411 36 1 -0.000000127 0.000001476 -0.000002685 37 1 0.000000115 0.000000644 -0.000004030 38 1 -0.000000438 0.000001507 0.000001859 39 1 -0.000000685 0.000002909 0.000000818 40 1 0.000000304 -0.000001598 0.000000095 41 1 -0.000000808 0.000003483 0.000000987 42 1 0.000000434 -0.000003123 0.000003442 43 1 0.000000889 -0.000003749 -0.000002093 44 1 -0.000000623 0.000001057 0.000006229 45 1 0.000000648 -0.000002416 -0.000002412 46 1 -0.000000376 0.000001979 -0.000000768 47 1 0.000000312 -0.000001024 -0.000002222 48 1 -0.000000692 0.000003393 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000051 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 74 DE= -1.50D-11 DEPred=-3.46D-11 R= 4.34D-01 Trust test= 4.34D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00241 0.00343 0.00486 0.00573 Eigenvalues --- 0.00815 0.00940 0.01300 0.01468 0.01493 Eigenvalues --- 0.01581 0.01839 0.01957 0.02093 0.02109 Eigenvalues --- 0.02149 0.02155 0.02186 0.02189 0.02196 Eigenvalues --- 0.02201 0.02211 0.02212 0.02234 0.02239 Eigenvalues --- 0.02272 0.02278 0.02286 0.02306 0.02437 Eigenvalues --- 0.02502 0.02522 0.02750 0.02812 0.04065 Eigenvalues --- 0.04877 0.05116 0.05276 0.05634 0.05687 Eigenvalues --- 0.05715 0.05849 0.06707 0.06893 0.07139 Eigenvalues --- 0.07767 0.08445 0.08721 0.09237 0.12274 Eigenvalues --- 0.14167 0.14989 0.15149 0.15931 0.15975 Eigenvalues --- 0.15995 0.16000 0.16004 0.16007 0.16014 Eigenvalues --- 0.16024 0.16040 0.16102 0.16308 0.17275 Eigenvalues --- 0.17552 0.19925 0.20433 0.20792 0.22003 Eigenvalues --- 0.22474 0.22750 0.23118 0.23735 0.24090 Eigenvalues --- 0.24257 0.24425 0.24895 0.24958 0.25061 Eigenvalues --- 0.25333 0.25963 0.26295 0.26845 0.27906 Eigenvalues --- 0.28356 0.28835 0.29670 0.30912 0.31469 Eigenvalues --- 0.32494 0.33596 0.34062 0.34148 0.34556 Eigenvalues --- 0.34574 0.34632 0.34890 0.34970 0.35160 Eigenvalues --- 0.35451 0.35484 0.35529 0.35615 0.35660 Eigenvalues --- 0.35702 0.35775 0.35930 0.36214 0.36461 Eigenvalues --- 0.37010 0.40118 0.40656 0.42045 0.42594 Eigenvalues --- 0.42906 0.43413 0.44248 0.45947 0.46211 Eigenvalues --- 0.46609 0.46901 0.47301 0.47516 0.47719 Eigenvalues --- 0.48264 0.49474 0.49995 0.50563 0.52341 Eigenvalues --- 0.52924 0.53392 0.55295 0.56538 0.60529 Eigenvalues --- 0.63426 0.65705 1.30259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.95072079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61200 0.38800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 -0.00000 2.64823 R41 2.64726 0.00000 -0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71729 -0.00000 -0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 -0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.250730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550220 2.613112 2 9 0 -3.555636 -0.925035 1.740168 3 9 0 -6.938572 -0.986904 -1.491853 4 8 0 -0.783426 0.307262 -1.221412 5 7 0 -2.204348 2.004704 0.784758 6 7 0 1.569342 -1.036722 0.238611 7 7 0 -1.995096 2.742731 -0.324974 8 7 0 -3.830412 3.466184 0.764812 9 7 0 8.697221 0.779592 -1.731493 10 6 0 -1.506735 -0.179297 -0.116406 11 6 0 -0.867494 -1.537584 0.291268 12 6 0 -1.388215 0.834177 1.047331 13 6 0 -2.976246 -0.397458 -0.489804 14 6 0 -0.783598 -2.491048 -0.903342 15 6 0 0.498881 -1.349174 0.899722 16 6 0 -3.934663 -0.764736 0.452957 17 6 0 -3.420156 -0.237155 -1.803061 18 6 0 2.669323 -0.932466 1.066504 19 6 0 -5.270033 -0.968932 0.152505 20 6 0 -4.751860 -0.433009 -2.158323 21 6 0 -3.307291 2.438483 1.413040 22 6 0 2.416521 -1.173445 2.389563 23 6 0 -5.651666 -0.795634 -1.169310 24 6 0 3.974131 -0.574148 0.479264 25 6 0 -2.994011 3.608048 -0.292443 26 6 0 5.158285 -0.666326 1.223007 27 6 0 4.034615 -0.132226 -0.848698 28 6 0 6.375593 -0.317005 0.660444 29 6 0 5.247462 0.218106 -1.422664 30 6 0 6.421304 0.127375 -0.666620 31 6 0 7.681993 0.488635 -1.256366 32 1 0 -1.519273 -1.969129 1.058055 33 1 0 -0.343965 1.144547 1.132524 34 1 0 -1.719487 0.407381 1.993867 35 1 0 -0.125533 -2.073295 -1.665970 36 1 0 -1.773750 -2.651122 -1.336002 37 1 0 -0.383483 -3.455190 -0.582661 38 1 0 -1.026870 1.242003 -1.341425 39 1 0 -2.694952 0.040070 -2.559034 40 1 0 -5.980307 -1.249774 0.919864 41 1 0 -5.093321 -0.309586 -3.178863 42 1 0 -3.675418 1.985393 2.323069 43 1 0 3.095860 -1.143140 3.228504 44 1 0 -3.115503 4.364827 -1.054037 45 1 0 5.135505 -1.024638 2.246349 46 1 0 3.117820 -0.065031 -1.422305 47 1 0 7.289741 -0.391542 1.238409 48 1 0 5.291162 0.562271 -2.449862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531038 4.239653 6.295540 0.000000 5 N 4.975623 3.364842 6.045291 2.987482 0.000000 6 N 2.561240 5.341586 8.682257 3.077901 4.877426 7 N 5.885763 4.489165 6.301565 2.864133 1.349064 8 N 7.045248 4.506620 5.880747 4.817468 2.186414 9 N 9.345175 12.848761 15.737088 9.506100 11.255070 10 C 3.802559 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569867 2.876206 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826785 14 C 3.953179 4.138204 6.363371 2.816328 5.007993 15 C 1.744520 4.162373 7.820906 2.981158 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611926 3.610848 2.754460 3.633309 18 C 2.534987 6.261309 9.942826 4.323535 5.697281 19 C 6.536942 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592819 21 C 5.820466 3.388501 5.775628 4.225202 1.341412 22 C 1.715253 6.012493 10.130051 5.046909 5.833391 23 C 7.480776 3.588196 1.340427 4.991879 4.852245 24 C 3.981016 7.642669 11.096970 5.128697 6.702045 25 C 7.009192 4.999578 6.173470 4.079812 2.086778 26 C 4.698378 8.733086 12.401902 6.498229 7.844414 27 C 4.972926 8.058702 11.025196 4.852379 6.794064 28 C 6.073654 10.008237 13.503634 7.428502 8.889385 29 C 6.290333 9.423631 12.245663 6.034904 7.974592 30 C 6.755898 10.316953 13.431638 7.228297 8.946101 31 C 8.189581 11.715885 14.696719 8.467433 10.208054 32 H 2.789336 2.387925 6.069233 3.304451 4.041704 33 H 3.266281 3.868750 7.410754 2.536767 2.078903 34 H 3.217826 2.282792 6.429084 3.350262 2.061184 35 H 4.400576 4.968489 6.901309 2.509483 5.192073 36 H 4.818512 3.951875 5.428563 3.121843 5.134175 37 H 3.891687 4.675444 7.063162 3.837186 5.915727 38 H 5.159574 4.537281 6.319720 0.973349 2.547316 39 H 6.419043 4.489470 4.494647 2.348309 3.909146 40 H 6.954445 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590312 4.773605 5.423319 42 H 5.678143 2.970641 5.834068 4.872688 2.128573 43 H 2.451379 6.819465 11.090355 6.079003 6.631215 44 H 7.964989 5.998662 6.591552 4.682994 3.127547 45 H 4.424013 8.706438 12.639577 6.988066 8.073822 46 H 4.904933 7.434773 10.098797 3.924115 6.122124 47 H 6.774503 10.870077 14.500127 8.468476 9.802322 48 H 7.116490 9.901226 12.364632 6.202801 8.290118 6 7 8 9 10 6 N 0.000000 7 N 5.225621 0.000000 8 N 7.050560 2.253753 0.000000 9 N 7.614917 10.961654 13.053386 0.000000 10 C 3.213015 2.969889 4.411978 10.375389 0.000000 11 C 2.488334 4.469042 5.834451 10.047121 1.555562 12 C 3.591857 2.427778 3.601611 10.461398 1.547727 13 C 4.647754 3.294026 4.151071 11.798180 1.531822 14 C 2.992565 5.403209 6.895971 10.063242 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082819 4.243678 12.912058 2.561590 17 C 5.450030 3.618737 4.525153 12.160169 2.551339 18 C 1.380664 6.099187 7.854023 6.862615 4.405224 19 C 6.840253 4.972891 4.702944 14.201795 3.854640 20 C 6.787294 4.587618 4.959586 13.510380 3.842477 21 C 6.102285 2.198889 1.322884 12.519916 3.526184 22 C 2.315815 6.493651 7.949222 7.761742 4.760268 23 C 7.360932 5.157851 5.022040 14.446036 4.320756 24 C 2.460670 6.876057 8.792992 5.387730 5.527262 25 C 6.533001 1.321992 1.355537 12.114286 4.072709 26 C 3.739885 8.073957 9.903749 4.831544 6.815697 27 C 2.842169 6.700529 8.798331 4.832249 5.589726 28 C 4.878113 8.966687 10.885125 3.509108 7.921715 29 C 4.226464 7.748117 9.886499 3.508771 6.890822 30 C 5.071104 8.820011 10.876319 2.595985 7.953024 31 C 6.475042 9.979704 12.061775 1.158054 9.283230 32 H 3.328726 4.933640 5.913542 10.941380 2.140798 33 H 3.036076 2.721163 4.204821 9.490986 2.159728 34 H 3.997843 3.302551 3.914442 11.069085 2.200615 35 H 2.752183 5.337382 7.093706 9.272769 2.810000 36 H 4.032611 5.492251 6.787099 11.025762 2.769229 37 H 3.215120 6.409206 7.848721 10.085255 3.494362 38 H 3.798607 2.054950 4.152477 9.742891 1.936758 39 H 5.212533 3.575639 4.906677 11.446105 2.725144 40 H 7.583317 5.776817 5.185204 15.052502 4.715148 41 H 7.523226 5.201953 5.603923 13.908998 4.717967 42 H 6.402004 3.226325 2.155210 13.075764 3.916645 43 H 3.358726 7.324277 8.676916 7.724876 5.770728 44 H 7.266048 2.101914 2.151016 12.363385 4.910840 45 H 4.092515 8.464647 10.136573 5.635982 7.100463 46 H 2.469941 5.935451 8.095115 5.651433 4.806760 47 H 5.842844 9.923510 11.779820 3.488964 8.902729 48 H 4.861750 7.896779 10.098018 3.487766 7.225397 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167169 3.064995 1.393648 3.840430 4.494160 17 C 3.548720 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425495 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829519 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797926 2.527923 3.431176 6.002909 5.394144 22 C 3.914102 4.506456 6.162373 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161710 6.512798 24 C 4.940130 5.573224 7.019832 5.312447 3.585360 25 C 5.598243 3.473894 4.010405 6.515987 6.180259 26 C 6.159321 6.718559 8.317247 6.569394 4.720258 27 C 5.225441 5.825457 7.025050 5.364905 4.127875 28 C 7.354483 7.858220 9.422655 7.643684 5.971463 29 C 6.588832 7.107224 8.299308 6.631961 5.513517 30 C 7.537653 8.026567 9.413854 7.669602 6.301485 31 C 8.921572 9.364565 10.722444 8.981612 7.721615 32 H 1.094993 2.806389 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721695 1.089874 2.897556 4.203640 3.033775 35 H 2.160619 4.172501 3.509752 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766532 3.750314 39 H 3.735347 3.917146 2.133604 3.577869 4.908520 40 H 5.159343 5.044443 3.426075 5.645407 6.479982 41 H 5.604231 5.735566 3.423560 5.339520 6.999166 42 H 4.942067 2.860787 3.752210 6.229837 5.529017 43 H 4.948850 5.364161 7.159072 5.825736 3.494277 44 H 6.457697 4.456991 4.797615 7.243170 7.037809 45 H 6.334150 6.888524 8.583728 6.863432 4.839112 46 H 4.581209 5.216515 6.173953 4.623413 3.728227 47 H 8.291621 8.766175 10.410439 8.612424 6.866407 48 H 7.060612 7.544427 8.550611 6.972604 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383901 2.789585 7.991877 0.000000 20 C 2.756200 1.392123 8.106968 2.428094 0.000000 21 C 3.402347 4.185103 6.870465 4.129381 4.804881 22 C 6.652444 7.247174 1.368380 8.008081 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745841 1.475048 9.258358 9.117001 25 C 4.534500 4.153211 7.384873 5.130986 4.785571 26 C 9.126026 9.106642 2.508038 10.487486 10.473720 27 C 8.099615 7.516345 2.484433 9.395689 8.888630 28 C 10.322058 10.101086 3.778904 11.674914 11.479509 29 C 9.423128 8.687898 3.763851 10.700838 10.047467 30 C 10.454442 9.913562 4.266655 11.771161 11.286222 31 C 11.808446 11.139271 5.704569 13.109706 12.500546 32 H 2.766010 3.846957 4.314983 3.986053 4.811899 33 H 4.123140 4.470986 3.660361 5.449163 5.722578 34 H 2.941983 4.210032 4.681542 4.229803 5.209820 35 H 4.551005 3.774222 4.071747 5.567078 4.933139 36 H 3.380588 2.959060 5.335420 4.155649 3.803338 37 H 4.574049 4.589827 4.289930 5.531756 5.540669 38 H 3.962582 2.851111 4.918158 5.012434 4.165158 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335826 4.693595 7.095674 3.997772 5.204831 43 H 7.568031 8.282265 2.213721 8.915172 9.545098 44 H 5.408740 4.672483 8.125406 5.877647 5.188097 45 H 9.249419 9.498273 2.735431 10.614260 10.840256 46 H 7.331010 6.551316 2.673530 8.582141 7.912585 47 H 11.258039 11.134464 4.655150 12.619846 12.511582 48 H 9.762333 8.771802 4.633909 10.984342 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756484 8.826322 0.000000 24 C 7.935174 2.536641 9.768461 0.000000 25 C 2.091578 7.702576 5.217705 8.163412 0.000000 26 C 9.018976 3.022465 11.072260 1.401382 9.328815 27 C 8.101085 3.766789 9.714265 1.400870 7.981269 28 C 10.095412 4.404270 12.175059 2.421976 10.203113 29 C 9.281977 4.948102 10.949103 2.422059 8.982816 30 C 10.213313 5.202949 12.118632 2.791745 10.045061 31 C 11.475713 6.616683 13.395648 4.229676 11.164091 32 H 4.769703 4.230426 4.838896 5.697233 5.924830 33 H 3.245652 3.817527 6.102002 4.693252 3.888716 34 H 2.642699 4.445463 5.187964 5.972830 4.134719 35 H 6.321395 4.870227 5.693614 4.863817 6.510945 36 H 5.984401 5.798425 4.302193 6.375511 6.461832 37 H 6.875089 4.677659 5.930527 5.330748 7.535809 38 H 3.770803 5.622419 5.056711 5.623462 3.250873 39 H 4.680247 7.217228 3.372224 7.354263 4.237610 40 H 4.581645 8.524820 2.163075 9.987063 5.829759 41 H 5.641574 9.388894 2.141564 9.781133 5.299659 42 H 1.081186 6.862535 4.882251 8.274447 3.152496 43 H 7.558060 1.079927 9.796976 2.941671 8.488662 44 H 3.135929 8.551849 5.751154 8.775386 1.080509 45 H 9.163428 2.726817 11.317342 2.162018 9.695168 46 H 7.455790 4.031221 8.803504 2.146726 7.219597 47 H 10.969805 5.068018 13.169679 3.406306 11.139829 48 H 9.611221 5.890357 11.100866 3.406729 9.087096 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437931 32 H 6.805460 6.152690 8.075675 7.531711 8.391817 33 H 5.793289 4.972661 6.892855 6.217020 7.073925 34 H 7.003628 6.440578 8.236083 7.761887 8.569076 35 H 6.184212 4.662887 7.124703 5.846263 6.978733 36 H 7.651212 6.349756 8.708943 7.585341 8.679114 37 H 6.461376 5.534659 7.555039 6.775415 7.690705 38 H 6.962339 5.267819 7.825244 6.357847 7.561286 39 H 8.745065 6.945647 9.631580 8.025272 9.311014 40 H 11.157981 10.231099 12.393773 11.563084 12.578291 41 H 11.162398 9.422332 12.094475 10.502118 11.793595 42 H 9.288491 8.601688 10.444529 9.837257 10.692720 43 H 2.915985 4.304275 4.246655 5.302428 5.276815 44 H 9.947512 8.449251 10.721003 9.341861 10.443025 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399584 3.328945 0.000000 34 H 9.947785 2.561958 1.782522 0.000000 35 H 8.227315 3.061646 4.270104 4.699878 0.000000 36 H 9.963708 2.502275 4.748158 4.521660 1.777465 37 H 9.003306 2.488040 4.909276 4.831444 1.774747 38 H 8.741801 4.038729 2.568322 3.507204 3.450933 39 H 10.468005 4.301446 4.513824 4.670691 3.444676 40 H 13.943330 4.520773 6.127507 4.696193 6.453147 41 H 12.943793 5.786136 6.577153 6.217229 5.484381 42 H 12.001809 4.678404 3.636344 2.534594 6.707240 43 H 6.618864 5.166484 4.632390 5.207303 5.932827 44 H 11.473958 6.864976 4.778355 5.186518 7.124872 45 H 4.587331 6.825700 5.997546 7.007520 6.639612 46 H 4.600625 5.592889 4.469249 5.940786 3.822543 47 H 2.674411 8.950980 7.787442 9.076077 8.139411 48 H 2.673186 8.068178 6.702775 8.301802 6.074643 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096278 4.633118 2.389500 0.000000 40 H 4.974719 6.200474 5.988231 4.955803 0.000000 41 H 4.460772 6.230382 4.724365 2.501723 4.297704 42 H 6.205031 6.991427 4.582134 5.346076 4.212814 43 H 6.842647 5.654765 6.600761 8.272187 9.365788 44 H 7.148661 8.296915 3.767892 4.598413 6.605084 45 H 7.950880 6.661089 7.482289 9.248858 11.196943 46 H 5.533784 4.945432 4.346647 5.923810 9.469175 47 H 9.689178 8.460532 8.859461 10.691163 13.301587 48 H 7.840891 7.199169 6.450442 8.003914 11.903133 41 42 43 44 45 41 H 0.000000 42 H 6.127694 0.000000 43 H 10.431291 7.513836 0.000000 44 H 5.502434 4.168940 9.341247 0.000000 45 H 11.600565 9.311205 2.266897 10.393172 0.000000 46 H 8.400484 8.023724 4.774183 7.655951 4.295454 47 H 13.147594 11.272135 4.702554 11.668225 2.461196 48 H 10.446486 10.256984 6.322311 9.331655 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6308814463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000737 -0.000003222 -0.000001972 2 9 0.000000536 -0.000002433 -0.000000026 3 9 -0.000000223 0.000001292 0.000000688 4 8 -0.000000353 0.000001391 0.000000684 5 7 0.000000026 -0.000001137 0.000003072 6 7 -0.000000038 -0.000000256 -0.000001477 7 7 -0.000000263 0.000000291 0.000003819 8 7 0.000000010 -0.000001272 0.000005374 9 7 -0.000000564 0.000002732 -0.000001122 10 6 0.000000118 0.000000013 0.000000231 11 6 0.000000201 -0.000000395 -0.000001523 12 6 0.000000253 -0.000001468 0.000001495 13 6 0.000000027 0.000000398 0.000000383 14 6 -0.000000026 0.000000999 -0.000002746 15 6 0.000000536 -0.000000998 -0.000001799 16 6 0.000000069 -0.000000906 0.000000240 17 6 -0.000000581 0.000001934 0.000000496 18 6 0.000000273 -0.000001111 -0.000001841 19 6 0.000000004 -0.000000611 0.000000168 20 6 -0.000000508 0.000002248 0.000000859 21 6 0.000000020 -0.000001902 0.000003986 22 6 0.000000696 -0.000002770 -0.000001849 23 6 -0.000000236 0.000000988 0.000000540 24 6 0.000000234 -0.000000314 -0.000001584 25 6 -0.000000337 0.000000026 0.000005336 26 6 0.000000352 -0.000001120 -0.000001997 27 6 -0.000000242 0.000001308 -0.000001124 28 6 0.000000143 -0.000000363 -0.000001809 29 6 -0.000000416 0.000002088 -0.000000993 30 6 -0.000000184 0.000001288 -0.000001397 31 6 -0.000000207 0.000002130 -0.000001325 32 1 0.000000379 -0.000001424 -0.000001901 33 1 0.000000195 -0.000001431 0.000001584 34 1 0.000000454 -0.000002605 0.000001061 35 1 -0.000000273 0.000002014 -0.000002385 36 1 -0.000000160 0.000001470 -0.000002694 37 1 0.000000106 0.000000674 -0.000004022 38 1 -0.000000457 0.000001546 0.000001904 39 1 -0.000000645 0.000002906 0.000000858 40 1 0.000000348 -0.000001595 0.000000101 41 1 -0.000000775 0.000003482 0.000001051 42 1 0.000000441 -0.000003151 0.000003469 43 1 0.000000931 -0.000003729 -0.000002049 44 1 -0.000000589 0.000001023 0.000006243 45 1 0.000000640 -0.000002343 -0.000002460 46 1 -0.000000356 0.000001925 -0.000000762 47 1 0.000000363 -0.000000962 -0.000002216 48 1 -0.000000660 0.000003353 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000049 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 75 DE= -3.37D-11 DEPred=-1.25D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00250 0.00320 0.00458 0.00565 Eigenvalues --- 0.00814 0.00940 0.01324 0.01482 0.01490 Eigenvalues --- 0.01577 0.01839 0.01950 0.02093 0.02109 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02195 Eigenvalues --- 0.02199 0.02211 0.02212 0.02234 0.02239 Eigenvalues --- 0.02273 0.02279 0.02286 0.02307 0.02472 Eigenvalues --- 0.02488 0.02519 0.02735 0.02808 0.04061 Eigenvalues --- 0.04879 0.05086 0.05275 0.05635 0.05681 Eigenvalues --- 0.05718 0.05830 0.06726 0.06988 0.07129 Eigenvalues --- 0.07787 0.08481 0.08705 0.09237 0.12199 Eigenvalues --- 0.14327 0.14878 0.15050 0.15929 0.15977 Eigenvalues --- 0.15995 0.16000 0.16004 0.16007 0.16017 Eigenvalues --- 0.16025 0.16039 0.16099 0.16315 0.17253 Eigenvalues --- 0.17654 0.20054 0.20374 0.20615 0.22003 Eigenvalues --- 0.22473 0.22754 0.23078 0.23707 0.24084 Eigenvalues --- 0.24268 0.24435 0.24904 0.24965 0.25073 Eigenvalues --- 0.25362 0.25963 0.26305 0.26866 0.27937 Eigenvalues --- 0.28380 0.28849 0.29676 0.30850 0.31516 Eigenvalues --- 0.32493 0.33600 0.34084 0.34150 0.34560 Eigenvalues --- 0.34574 0.34624 0.34895 0.34968 0.35194 Eigenvalues --- 0.35453 0.35483 0.35538 0.35617 0.35668 Eigenvalues --- 0.35710 0.35756 0.35931 0.36211 0.36473 Eigenvalues --- 0.37130 0.40140 0.40970 0.42014 0.42689 Eigenvalues --- 0.42978 0.43383 0.44394 0.45938 0.46171 Eigenvalues --- 0.46583 0.46818 0.47290 0.47497 0.47689 Eigenvalues --- 0.48280 0.49456 0.50269 0.50514 0.52312 Eigenvalues --- 0.52935 0.53311 0.55251 0.56519 0.60598 Eigenvalues --- 0.63495 0.65798 1.30192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.23671570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39880 0.60120 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.869880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550221 2.613111 2 9 0 -3.555637 -0.925037 1.740167 3 9 0 -6.938571 -0.986903 -1.491856 4 8 0 -0.783426 0.307264 -1.221411 5 7 0 -2.204349 2.004703 0.784761 6 7 0 1.569342 -1.036723 0.238610 7 7 0 -1.995098 2.742731 -0.324970 8 7 0 -3.830411 3.466185 0.764821 9 7 0 8.697221 0.779590 -1.731494 10 6 0 -1.506736 -0.179296 -0.116406 11 6 0 -0.867494 -1.537584 0.291266 12 6 0 -1.388215 0.834175 1.047333 13 6 0 -2.976246 -0.397457 -0.489805 14 6 0 -0.783598 -2.491046 -0.903345 15 6 0 0.498881 -1.349175 0.899721 16 6 0 -3.934663 -0.764736 0.452956 17 6 0 -3.420156 -0.237154 -1.803062 18 6 0 2.669323 -0.932466 1.066503 19 6 0 -5.270034 -0.968933 0.152503 20 6 0 -4.751860 -0.433007 -2.158324 21 6 0 -3.307290 2.438482 1.413046 22 6 0 2.416520 -1.173445 2.389562 23 6 0 -5.651666 -0.795633 -1.169312 24 6 0 3.974131 -0.574148 0.479263 25 6 0 -2.994011 3.608050 -0.292436 26 6 0 5.158283 -0.666313 1.223010 27 6 0 4.034617 -0.132240 -0.848703 28 6 0 6.375591 -0.316992 0.660448 29 6 0 5.247464 0.218091 -1.422669 30 6 0 6.421304 0.127374 -0.666621 31 6 0 7.681993 0.488633 -1.256367 32 1 0 -1.519273 -1.969130 1.058053 33 1 0 -0.343966 1.144545 1.132526 34 1 0 -1.719487 0.407378 1.993868 35 1 0 -0.125533 -2.073293 -1.665973 36 1 0 -1.773749 -2.651121 -1.336005 37 1 0 -0.383482 -3.455188 -0.582665 38 1 0 -1.026871 1.242004 -1.341423 39 1 0 -2.694951 0.040073 -2.559034 40 1 0 -5.980307 -1.249775 0.919861 41 1 0 -5.093320 -0.309583 -3.178865 42 1 0 -3.675416 1.985391 2.323075 43 1 0 3.095859 -1.143141 3.228503 44 1 0 -3.115504 4.364830 -1.054029 45 1 0 5.135502 -1.024613 2.246357 46 1 0 3.117823 -0.065055 -1.422314 47 1 0 7.289738 -0.391518 1.238417 48 1 0 5.291166 0.562246 -2.449871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531038 4.239654 6.295540 0.000000 5 N 4.975622 3.364841 6.045292 2.987482 0.000000 6 N 2.561240 5.341587 8.682256 3.077902 4.877427 7 N 5.885762 4.489164 6.301565 2.864133 1.349064 8 N 7.045246 4.506620 5.880751 4.817470 2.186414 9 N 9.345175 12.848763 15.737087 9.506100 11.255073 10 C 3.802559 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387200 3.818183 12 C 3.569865 2.876206 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138204 6.363370 2.816328 5.007993 15 C 1.744520 4.162374 7.820906 2.981158 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611926 3.610848 2.754460 3.633310 18 C 2.534987 6.261309 9.942826 4.323535 5.697281 19 C 6.536942 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144185 4.592820 21 C 5.820464 3.388502 5.775632 4.225204 1.341412 22 C 1.715252 6.012493 10.130051 5.046908 5.833390 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642669 11.096970 5.128696 6.702045 25 C 7.009191 4.999577 6.173472 4.079813 2.086778 26 C 4.698378 8.733086 12.401901 6.498227 7.844408 27 C 4.972927 8.058705 11.025196 4.852382 6.794073 28 C 6.073654 10.008237 13.503633 7.428500 8.889381 29 C 6.290334 9.423633 12.245663 6.034906 7.974600 30 C 6.755899 10.316954 13.431637 7.228298 8.946103 31 C 8.189581 11.715886 14.696719 8.467434 10.208057 32 H 2.789336 2.387925 6.069233 3.304451 4.041704 33 H 3.266280 3.868750 7.410754 2.536767 2.078903 34 H 3.217824 2.282791 6.429084 3.350262 2.061184 35 H 4.400576 4.968490 6.901308 2.509483 5.192073 36 H 4.818512 3.951875 5.428563 3.121844 5.134175 37 H 3.891687 4.675444 7.063162 3.837186 5.915727 38 H 5.159574 4.537281 6.319720 0.973349 2.547316 39 H 6.419042 4.489470 4.494647 2.348309 3.909147 40 H 6.954445 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590312 4.773605 5.423320 42 H 5.678141 2.970643 5.834073 4.872690 2.128573 43 H 2.451378 6.819465 11.090355 6.079002 6.631214 44 H 7.964987 5.998661 6.591554 4.682996 3.127547 45 H 4.424013 8.706436 12.639577 6.988063 8.073811 46 H 4.904934 7.434778 10.098797 3.924121 6.122139 47 H 6.774503 10.870076 14.500126 8.468473 9.802314 48 H 7.116491 9.901229 12.364632 6.202805 8.290131 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050560 2.253753 0.000000 9 N 7.614917 10.961657 13.053388 0.000000 10 C 3.213016 2.969889 4.411979 10.375389 0.000000 11 C 2.488334 4.469042 5.834452 10.047121 1.555562 12 C 3.591857 2.427778 3.601611 10.461400 1.547727 13 C 4.647754 3.294025 4.151073 11.798180 1.531822 14 C 2.992565 5.403209 6.895973 10.063241 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082818 4.243680 12.912058 2.561590 17 C 5.450030 3.618737 4.525157 12.160169 2.551339 18 C 1.380664 6.099187 7.854023 6.862615 4.405224 19 C 6.840254 4.972890 4.702947 14.201795 3.854640 20 C 6.787294 4.587618 4.959591 13.510379 3.842477 21 C 6.102285 2.198889 1.322884 12.519917 3.526185 22 C 2.315815 6.493650 7.949220 7.761743 4.760267 23 C 7.360932 5.157850 5.022044 14.446035 4.320756 24 C 2.460670 6.876058 8.792992 5.387730 5.527262 25 C 6.533002 1.321992 1.355537 12.114288 4.072710 26 C 3.739886 8.073951 9.903741 4.831543 6.815695 27 C 2.842168 6.700539 8.798340 4.832249 5.589728 28 C 4.878114 8.966682 10.885118 3.509108 7.921713 29 C 4.226463 7.748126 9.886508 3.508771 6.890824 30 C 5.071104 8.820014 10.876320 2.595985 7.953024 31 C 6.475042 9.979707 12.061777 1.158054 9.283231 32 H 3.328726 4.933639 5.913543 10.941380 2.140798 33 H 3.036076 2.721163 4.204821 9.490988 2.159727 34 H 3.997843 3.302551 3.914442 11.069086 2.200615 35 H 2.752183 5.337382 7.093708 9.272768 2.810000 36 H 4.032611 5.492251 6.787101 11.025761 2.769229 37 H 3.215119 6.409206 7.848722 10.085253 3.494362 38 H 3.798608 2.054950 4.152478 9.742892 1.936758 39 H 5.212533 3.575640 4.906681 11.446104 2.725144 40 H 7.583317 5.776816 5.185206 15.052503 4.715148 41 H 7.523226 5.201953 5.603928 13.908997 4.717967 42 H 6.402004 3.226325 2.155210 13.075765 3.916646 43 H 3.358726 7.324276 8.676914 7.724877 5.770727 44 H 7.266049 2.101914 2.151016 12.363389 4.910841 45 H 4.092517 8.464636 10.136558 5.635981 7.100460 46 H 2.469939 5.935469 8.095133 5.651433 4.806765 47 H 5.842845 9.923502 11.779808 3.488964 8.902726 48 H 4.861749 7.896794 10.098033 3.487766 7.225400 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167169 3.064995 1.393648 3.840430 4.494161 17 C 3.548720 3.660776 1.395492 3.583428 4.888811 18 C 3.670999 4.425495 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829519 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797927 2.527923 3.431178 6.002910 5.394144 22 C 3.914102 4.506455 6.162372 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161710 6.512798 24 C 4.940130 5.573225 7.019832 5.312446 3.585360 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159322 6.718554 8.317246 6.569398 4.720259 27 C 5.225440 5.825463 7.025051 5.364900 4.127874 28 C 7.354483 7.858216 9.422654 7.643687 5.971463 29 C 6.588831 7.107230 8.299310 6.631956 5.513516 30 C 7.537653 8.026568 9.413854 7.669601 6.301485 31 C 8.921572 9.364567 10.722445 8.981611 7.721615 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721695 1.089874 2.897556 4.203640 3.033775 35 H 2.160619 4.172501 3.509752 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685731 3.766532 3.750314 39 H 3.735347 3.917147 2.133604 3.577868 4.908519 40 H 5.159343 5.044443 3.426075 5.645407 6.479982 41 H 5.604230 5.735566 3.423560 5.339520 6.999166 42 H 4.942068 2.860787 3.752213 6.229839 5.529017 43 H 4.948850 5.364160 7.159072 5.825736 3.494277 44 H 6.457698 4.456991 4.797616 7.243171 7.037810 45 H 6.334152 6.888515 8.583726 6.863439 4.839114 46 H 4.581207 5.216527 6.173957 4.623403 3.728225 47 H 8.291622 8.766169 10.410437 8.612428 6.866408 48 H 7.060610 7.544436 8.550613 6.972596 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392123 8.106967 2.428094 0.000000 21 C 3.402349 4.185106 6.870464 4.129384 4.804885 22 C 6.652444 7.247174 1.368380 8.008081 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745841 1.475048 9.258359 9.117000 25 C 4.534500 4.153213 7.384873 5.130986 4.785573 26 C 9.126025 9.106641 2.508038 10.487486 10.473719 27 C 8.099617 7.516345 2.484433 9.395690 8.888630 28 C 10.322057 10.101085 3.778904 11.674914 11.479508 29 C 9.423130 8.687899 3.763851 10.700839 10.047467 30 C 10.454442 9.913562 4.266655 11.771161 11.286221 31 C 11.808446 11.139270 5.704569 13.109706 12.500545 32 H 2.766011 3.846957 4.314983 3.986053 4.811899 33 H 4.123140 4.470986 3.660360 5.449164 5.722578 34 H 2.941983 4.210032 4.681542 4.229803 5.209821 35 H 4.551005 3.774221 4.071748 5.567078 4.933138 36 H 3.380588 2.959060 5.335420 4.155648 3.803338 37 H 4.574050 4.589826 4.289930 5.531756 5.540668 38 H 3.962582 2.851111 4.918158 5.012433 4.165157 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335829 4.693599 7.095673 3.997777 5.204836 43 H 7.568031 8.282265 2.213721 8.915172 9.545097 44 H 5.408740 4.672485 8.125406 5.877647 5.188099 45 H 9.249417 9.498272 2.735432 10.614259 10.840255 46 H 7.331013 6.551317 2.673530 8.582143 7.912586 47 H 11.258038 11.134462 4.655150 12.619845 12.511581 48 H 9.762336 8.771803 4.633909 10.984343 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756487 8.826322 0.000000 24 C 7.935173 2.536641 9.768460 0.000000 25 C 2.091578 7.702575 5.217707 8.163413 0.000000 26 C 9.018968 3.022464 11.072260 1.401382 9.328808 27 C 8.101094 3.766790 9.714266 1.400870 7.981279 28 C 10.095406 4.404270 12.175058 2.421976 10.203107 29 C 9.281985 4.948103 10.949104 2.422059 8.982826 30 C 10.213314 5.202949 12.118632 2.791745 10.045063 31 C 11.475714 6.616684 13.395648 4.229676 11.164094 32 H 4.769704 4.230426 4.838897 5.697233 5.924830 33 H 3.245652 3.817526 6.102002 4.693252 3.888716 34 H 2.642699 4.445462 5.187964 5.972830 4.134719 35 H 6.321396 4.870228 5.693614 4.863817 6.510947 36 H 5.984403 5.798425 4.302192 6.375511 6.461833 37 H 6.875090 4.677659 5.930527 5.330748 7.535810 38 H 3.770804 5.622418 5.056710 5.623462 3.250874 39 H 4.680250 7.217227 3.372224 7.354262 4.237613 40 H 4.581647 8.524820 2.163075 9.987063 5.829759 41 H 5.641578 9.388894 2.141564 9.781132 5.299661 42 H 1.081186 6.862533 4.882256 8.274446 3.152496 43 H 7.558057 1.079927 9.796976 2.941672 8.488660 44 H 3.135929 8.551848 5.751155 8.775387 1.080509 45 H 9.163415 2.726815 11.317342 2.162018 9.695155 46 H 7.455806 4.031222 8.803505 2.146726 7.219615 47 H 10.969795 5.068018 13.169678 3.406306 11.139819 48 H 9.611235 5.890358 11.100867 3.406729 9.087112 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437930 32 H 6.805461 6.152689 8.075676 7.531710 8.391817 33 H 5.793284 4.972669 6.892851 6.217027 7.073927 34 H 7.003624 6.440583 8.236080 7.761892 8.569077 35 H 6.184216 4.662881 7.124706 5.846258 6.978733 36 H 7.651215 6.349752 8.708945 7.585337 8.679113 37 H 6.461381 5.534651 7.555043 6.775408 7.690703 38 H 6.962336 5.267825 7.825241 6.357852 7.561287 39 H 8.745063 6.945647 9.631578 8.025272 9.311013 40 H 11.157980 10.231100 12.393773 11.563085 12.578292 41 H 11.162397 9.422332 12.094473 10.502118 11.793594 42 H 9.288483 8.601695 10.444523 9.837263 10.692721 43 H 2.915984 4.304277 4.246655 5.302430 5.276816 44 H 9.947505 8.449262 10.720997 9.341872 10.443028 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399586 3.328944 0.000000 34 H 9.947786 2.561957 1.782522 0.000000 35 H 8.227314 3.061646 4.270104 4.699877 0.000000 36 H 9.963707 2.502275 4.748158 4.521660 1.777465 37 H 9.003304 2.488040 4.909276 4.831444 1.774747 38 H 8.741803 4.038729 2.568322 3.507204 3.450933 39 H 10.468005 4.301445 4.513824 4.670692 3.444675 40 H 13.943331 4.520774 6.127507 4.696194 6.453147 41 H 12.943792 5.786136 6.577153 6.217229 5.484380 42 H 12.001810 4.678405 3.636344 2.534593 6.707242 43 H 6.618865 5.166484 4.632389 5.207302 5.932827 44 H 11.473961 6.864976 4.778355 5.186518 7.124874 45 H 4.587331 6.825703 5.997536 7.007512 6.639619 46 H 4.600625 5.592887 4.469264 5.940796 3.822532 47 H 2.674411 8.950982 7.787435 9.076072 8.139416 48 H 2.673186 8.068177 6.702786 8.301810 6.074635 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096278 4.633117 2.389500 0.000000 40 H 4.974719 6.200475 5.988230 4.955803 0.000000 41 H 4.460771 6.230382 4.724365 2.501723 4.297704 42 H 6.205034 6.991428 4.582135 5.346079 4.212817 43 H 6.842647 5.654766 6.600761 8.272186 9.365788 44 H 7.148663 8.296916 3.767893 4.598416 6.605083 45 H 7.950886 6.661099 7.482283 9.248856 11.196942 46 H 5.533775 4.945417 4.346658 5.923811 9.469178 47 H 9.689182 8.460539 8.859456 10.691161 13.301586 48 H 7.840883 7.199157 6.450451 8.003915 11.903135 41 42 43 44 45 41 H 0.000000 42 H 6.127699 0.000000 43 H 10.431291 7.513833 0.000000 44 H 5.502437 4.168940 9.341245 0.000000 45 H 11.600564 9.311192 2.266893 10.393159 0.000000 46 H 8.400484 8.023738 4.774186 7.655971 4.295454 47 H 13.147593 11.272125 4.702553 11.668214 2.461196 48 H 10.446485 10.256995 6.322313 9.331673 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307803528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2584. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2584. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2631 2174. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000763 -0.000003203 -0.000001977 2 9 0.000000517 -0.000002424 -0.000000093 3 9 -0.000000282 0.000001285 0.000000672 4 8 -0.000000338 0.000001416 0.000000681 5 7 0.000000025 -0.000001145 0.000003098 6 7 0.000000124 -0.000000205 -0.000001528 7 7 -0.000000239 0.000000253 0.000003940 8 7 -0.000000053 -0.000001260 0.000005326 9 7 -0.000000552 0.000002736 -0.000001133 10 6 0.000000014 0.000000005 0.000000263 11 6 0.000000167 -0.000000412 -0.000001551 12 6 0.000000210 -0.000001411 0.000001492 13 6 -0.000000072 0.000000366 0.000000381 14 6 -0.000000039 0.000001002 -0.000002748 15 6 0.000000387 -0.000001056 -0.000001694 16 6 0.000000144 -0.000000880 0.000000183 17 6 -0.000000479 0.000001928 0.000000632 18 6 0.000000331 -0.000001131 -0.000001754 19 6 0.000000085 -0.000000608 0.000000241 20 6 -0.000000509 0.000002257 0.000000805 21 6 0.000000144 -0.000001981 0.000003944 22 6 0.000000706 -0.000002748 -0.000001938 23 6 -0.000000247 0.000000979 0.000000560 24 6 0.000000194 -0.000000313 -0.000001599 25 6 -0.000000371 0.000000074 0.000005302 26 6 0.000000306 -0.000001148 -0.000002029 27 6 -0.000000244 0.000001316 -0.000001051 28 6 0.000000161 -0.000000422 -0.000001749 29 6 -0.000000512 0.000002130 -0.000001023 30 6 -0.000000245 0.000001267 -0.000001356 31 6 -0.000000103 0.000002162 -0.000001367 32 1 0.000000402 -0.000001425 -0.000001909 33 1 0.000000204 -0.000001433 0.000001587 34 1 0.000000473 -0.000002594 0.000001040 35 1 -0.000000268 0.000002012 -0.000002393 36 1 -0.000000144 0.000001476 -0.000002686 37 1 0.000000110 0.000000666 -0.000004020 38 1 -0.000000442 0.000001543 0.000001891 39 1 -0.000000655 0.000002906 0.000000847 40 1 0.000000332 -0.000001597 0.000000100 41 1 -0.000000787 0.000003483 0.000001029 42 1 0.000000433 -0.000003143 0.000003464 43 1 0.000000907 -0.000003732 -0.000002079 44 1 -0.000000593 0.000001028 0.000006237 45 1 0.000000654 -0.000002380 -0.000002476 46 1 -0.000000345 0.000001963 -0.000000757 47 1 0.000000377 -0.000000995 -0.000002233 48 1 -0.000000652 0.000003394 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000029 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 76 DE= 3.68D-11 DEPred=-7.87D-12 R=-4.68D+00 Trust test=-4.68D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00245 0.00328 0.00481 0.00573 Eigenvalues --- 0.00814 0.00938 0.01299 0.01470 0.01494 Eigenvalues --- 0.01584 0.01839 0.01954 0.02093 0.02109 Eigenvalues --- 0.02149 0.02155 0.02186 0.02189 0.02195 Eigenvalues --- 0.02200 0.02211 0.02212 0.02234 0.02239 Eigenvalues --- 0.02272 0.02279 0.02286 0.02307 0.02444 Eigenvalues --- 0.02497 0.02511 0.02747 0.02811 0.04063 Eigenvalues --- 0.04879 0.05109 0.05276 0.05634 0.05687 Eigenvalues --- 0.05715 0.05842 0.06709 0.06912 0.07138 Eigenvalues --- 0.07761 0.08440 0.08732 0.09238 0.12252 Eigenvalues --- 0.14154 0.14986 0.15142 0.15931 0.15976 Eigenvalues --- 0.15996 0.16000 0.16004 0.16007 0.16015 Eigenvalues --- 0.16022 0.16040 0.16098 0.16302 0.17276 Eigenvalues --- 0.17550 0.19874 0.20431 0.20880 0.22002 Eigenvalues --- 0.22472 0.22752 0.23115 0.23733 0.24071 Eigenvalues --- 0.24261 0.24438 0.24897 0.24967 0.25072 Eigenvalues --- 0.25326 0.25961 0.26298 0.26847 0.27895 Eigenvalues --- 0.28325 0.28851 0.29675 0.30934 0.31474 Eigenvalues --- 0.32491 0.33624 0.34072 0.34197 0.34556 Eigenvalues --- 0.34574 0.34638 0.34895 0.34989 0.35151 Eigenvalues --- 0.35449 0.35483 0.35528 0.35615 0.35660 Eigenvalues --- 0.35702 0.35750 0.35934 0.36211 0.36483 Eigenvalues --- 0.37048 0.40173 0.40671 0.42022 0.42592 Eigenvalues --- 0.42900 0.43443 0.44290 0.45901 0.46169 Eigenvalues --- 0.46629 0.46852 0.47274 0.47501 0.47705 Eigenvalues --- 0.48240 0.49479 0.50005 0.50509 0.52364 Eigenvalues --- 0.52926 0.53304 0.55257 0.56530 0.60544 Eigenvalues --- 0.63555 0.65749 1.30268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.15812521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69967 0.30033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.12899 D61 1.05303 0.00000 0.00000 -0.00000 -0.00000 1.05303 D62 -1.03924 0.00000 0.00000 -0.00000 -0.00000 -1.03924 D63 1.86191 0.00000 0.00000 0.00000 0.00000 1.86191 D64 -1.28312 0.00000 0.00000 0.00000 0.00000 -1.28312 D65 -2.25654 0.00000 0.00000 0.00000 0.00000 -2.25654 D66 0.88162 0.00000 0.00000 0.00000 0.00000 0.88162 D67 -0.17298 0.00000 0.00000 0.00000 0.00000 -0.17298 D68 2.96518 -0.00000 0.00000 0.00000 0.00000 2.96518 D69 0.00758 0.00000 -0.00000 0.00000 0.00000 0.00758 D70 3.14040 0.00000 -0.00000 0.00000 0.00000 3.14040 D71 -3.13515 -0.00000 0.00000 0.00000 0.00000 -3.13515 D72 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D74 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13277 0.00000 -0.00000 -0.00000 -0.00000 -3.13277 D77 3.13594 0.00000 -0.00000 -0.00000 -0.00000 3.13594 D78 -0.00403 0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D79 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12666 0.00000 0.00000 0.00000 0.00000 -3.12666 D87 3.13891 0.00000 -0.00000 0.00000 0.00000 3.13891 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95723 0.00000 0.00000 -0.00000 0.00000 -2.95723 D90 0.18442 0.00000 0.00000 -0.00000 0.00000 0.18443 D91 0.19249 0.00000 0.00000 -0.00000 0.00000 0.19249 D92 -2.94904 0.00000 0.00000 -0.00000 0.00000 -2.94904 D93 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 -0.00000 0.00000 -0.00000 3.14004 D98 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 0.00000 0.00000 -0.00000 0.00000 0.02103 D103 0.00803 -0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 0.00000 0.00000 -0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 -0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 -0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12440 0.00000 -0.00000 0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 -0.00000 0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.418736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550223 2.613111 2 9 0 -3.555636 -0.925037 1.740167 3 9 0 -6.938571 -0.986904 -1.491855 4 8 0 -0.783426 0.307264 -1.221411 5 7 0 -2.204349 2.004704 0.784760 6 7 0 1.569342 -1.036722 0.238611 7 7 0 -1.995097 2.742731 -0.324971 8 7 0 -3.830412 3.466184 0.764817 9 7 0 8.697221 0.779590 -1.731494 10 6 0 -1.506736 -0.179296 -0.116406 11 6 0 -0.867494 -1.537584 0.291267 12 6 0 -1.388216 0.834176 1.047332 13 6 0 -2.976245 -0.397457 -0.489805 14 6 0 -0.783598 -2.491046 -0.903343 15 6 0 0.498881 -1.349174 0.899722 16 6 0 -3.934663 -0.764737 0.452956 17 6 0 -3.420156 -0.237154 -1.803062 18 6 0 2.669323 -0.932466 1.066504 19 6 0 -5.270034 -0.968934 0.152503 20 6 0 -4.751860 -0.433008 -2.158324 21 6 0 -3.307291 2.438483 1.413043 22 6 0 2.416521 -1.173446 2.389562 23 6 0 -5.651666 -0.795634 -1.169312 24 6 0 3.974131 -0.574148 0.479264 25 6 0 -2.994011 3.608049 -0.292439 26 6 0 5.158284 -0.666317 1.223009 27 6 0 4.034616 -0.132235 -0.848702 28 6 0 6.375592 -0.316997 0.660446 29 6 0 5.247464 0.218096 -1.422668 30 6 0 6.421304 0.127374 -0.666621 31 6 0 7.681993 0.488633 -1.256367 32 1 0 -1.519273 -1.969129 1.058054 33 1 0 -0.343966 1.144546 1.132526 34 1 0 -1.719488 0.407379 1.993868 35 1 0 -0.125533 -2.073294 -1.665971 36 1 0 -1.773750 -2.651121 -1.336003 37 1 0 -0.383482 -3.455189 -0.582663 38 1 0 -1.026871 1.242004 -1.341423 39 1 0 -2.694952 0.040073 -2.559034 40 1 0 -5.980307 -1.249776 0.919861 41 1 0 -5.093320 -0.309583 -3.178864 42 1 0 -3.675418 1.985392 2.323072 43 1 0 3.095860 -1.143142 3.228503 44 1 0 -3.115503 4.364829 -1.054032 45 1 0 5.135503 -1.024621 2.246354 46 1 0 3.117822 -0.065047 -1.422311 47 1 0 7.289740 -0.391526 1.238414 48 1 0 5.291165 0.562254 -2.449868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531038 4.239654 6.295540 0.000000 5 N 4.975624 3.364842 6.045292 2.987482 0.000000 6 N 2.561240 5.341587 8.682256 3.077901 4.877427 7 N 5.885764 4.489165 6.301565 2.864133 1.349064 8 N 7.045249 4.506621 5.880750 4.817469 2.186414 9 N 9.345175 12.848763 15.737087 9.506100 11.255073 10 C 3.802560 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387201 3.818182 12 C 3.569868 2.876206 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826785 14 C 3.953179 4.138203 6.363370 2.816329 5.007993 15 C 1.744520 4.162374 7.820906 2.981158 4.309195 16 C 5.225501 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611926 3.610847 2.754461 3.633309 18 C 2.534987 6.261309 9.942826 4.323535 5.697282 19 C 6.536943 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144186 4.592819 21 C 5.820467 3.388503 5.775630 4.225203 1.341412 22 C 1.715253 6.012494 10.130051 5.046909 5.833392 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642669 11.096970 5.128696 6.702046 25 C 7.009193 4.999578 6.173471 4.079812 2.086778 26 C 4.698378 8.733086 12.401901 6.498228 7.844410 27 C 4.972926 8.058704 11.025196 4.852381 6.794070 28 C 6.073654 10.008237 13.503633 7.428501 8.889383 29 C 6.290334 9.423632 12.245662 6.034905 7.974598 30 C 6.755899 10.316954 13.431637 7.228297 8.946103 31 C 8.189582 11.715887 14.696719 8.467434 10.208057 32 H 2.789336 2.387924 6.069233 3.304451 4.041703 33 H 3.266282 3.868751 7.410754 2.536767 2.078903 34 H 3.217827 2.282792 6.429084 3.350262 2.061184 35 H 4.400576 4.968489 6.901307 2.509484 5.192073 36 H 4.818512 3.951874 5.428562 3.121844 5.134175 37 H 3.891686 4.675443 7.063161 3.837186 5.915727 38 H 5.159575 4.537281 6.319720 0.973349 2.547316 39 H 6.419043 4.489470 4.494647 2.348309 3.909146 40 H 6.954446 2.580191 2.608400 5.832409 4.986758 41 H 8.326223 5.190388 2.590311 4.773605 5.423319 42 H 5.678144 2.970643 5.834071 4.872689 2.128573 43 H 2.451378 6.819466 11.090356 6.079003 6.631216 44 H 7.964989 5.998663 6.591554 4.682995 3.127547 45 H 4.424013 8.706437 12.639577 6.988064 8.073816 46 H 4.904934 7.434776 10.098797 3.924119 6.122135 47 H 6.774503 10.870077 14.500126 8.468474 9.802318 48 H 7.116491 9.901228 12.364631 6.202804 8.290127 6 7 8 9 10 6 N 0.000000 7 N 5.225621 0.000000 8 N 7.050560 2.253753 0.000000 9 N 7.614917 10.961656 13.053388 0.000000 10 C 3.213015 2.969889 4.411979 10.375389 0.000000 11 C 2.488334 4.469042 5.834452 10.047121 1.555562 12 C 3.591857 2.427778 3.601611 10.461400 1.547727 13 C 4.647753 3.294026 4.151072 11.798180 1.531823 14 C 2.992565 5.403209 6.895972 10.063242 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082820 4.243680 12.912059 2.561590 17 C 5.450030 3.618737 4.525155 12.160169 2.551340 18 C 1.380664 6.099188 7.854024 6.862615 4.405224 19 C 6.840253 4.972891 4.702947 14.201795 3.854640 20 C 6.787294 4.587618 4.959589 13.510379 3.842477 21 C 6.102285 2.198889 1.322884 12.519918 3.526185 22 C 2.315815 6.493652 7.949222 7.761743 4.760268 23 C 7.360932 5.157851 5.022043 14.446035 4.320756 24 C 2.460670 6.876058 8.792992 5.387730 5.527262 25 C 6.533001 1.321992 1.355537 12.114288 4.072710 26 C 3.739886 8.073953 9.903745 4.831544 6.815695 27 C 2.842169 6.700535 8.798337 4.832249 5.589727 28 C 4.878113 8.966684 10.885121 3.509109 7.921714 29 C 4.226463 7.748123 9.886505 3.508771 6.890823 30 C 5.071104 8.820013 10.876320 2.595985 7.953024 31 C 6.475042 9.979706 12.061777 1.158054 9.283231 32 H 3.328726 4.933639 5.913543 10.941380 2.140798 33 H 3.036077 2.721163 4.204821 9.490989 2.159727 34 H 3.997844 3.302552 3.914442 11.069087 2.200615 35 H 2.752183 5.337382 7.093707 9.272768 2.810000 36 H 4.032611 5.492251 6.787100 11.025762 2.769229 37 H 3.215119 6.409206 7.848722 10.085253 3.494362 38 H 3.798607 2.054949 4.152477 9.742892 1.936758 39 H 5.212533 3.575639 4.906679 11.446104 2.725144 40 H 7.583317 5.776817 5.185207 15.052503 4.715148 41 H 7.523226 5.201952 5.603925 13.908997 4.717967 42 H 6.402004 3.226326 2.155210 13.075767 3.916646 43 H 3.358726 7.324277 8.676916 7.724877 5.770728 44 H 7.266048 2.101914 2.151016 12.363388 4.910840 45 H 4.092516 8.464640 10.136564 5.635982 7.100461 46 H 2.469940 5.935463 8.095127 5.651433 4.806763 47 H 5.842845 9.923505 11.779813 3.488964 8.902727 48 H 4.861749 7.896789 10.098028 3.487767 7.225399 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889627 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840430 4.494161 17 C 3.548720 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425495 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829519 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797926 2.527923 3.431177 6.002910 5.394144 22 C 3.914102 4.506456 6.162373 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161710 6.512798 24 C 4.940130 5.573225 7.019832 5.312446 3.585360 25 C 5.598244 3.473894 4.010406 6.515988 6.180260 26 C 6.159322 6.718556 8.317246 6.569397 4.720258 27 C 5.225440 5.825462 7.025051 5.364902 4.127874 28 C 7.354483 7.858218 9.422654 7.643686 5.971463 29 C 6.588831 7.107228 8.299309 6.631958 5.513516 30 C 7.537653 8.026569 9.413854 7.669601 6.301485 31 C 8.921573 9.364567 10.722445 8.981612 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721695 1.089874 2.897556 4.203640 3.033776 35 H 2.160619 4.172501 3.509752 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766532 3.750314 39 H 3.735347 3.917146 2.133605 3.577869 4.908520 40 H 5.159343 5.044443 3.426075 5.645406 6.479982 41 H 5.604231 5.735566 3.423560 5.339520 6.999166 42 H 4.942067 2.860788 3.752211 6.229838 5.529017 43 H 4.948850 5.364161 7.159073 5.825736 3.494277 44 H 6.457698 4.456991 4.797616 7.243170 7.037810 45 H 6.334151 6.888519 8.583727 6.863436 4.839113 46 H 4.581207 5.216523 6.173955 4.623406 3.728226 47 H 8.291622 8.766172 10.410438 8.612427 6.866408 48 H 7.060610 7.544433 8.550612 6.972599 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402349 4.185104 6.870465 4.129383 4.804883 22 C 6.652445 7.247174 1.368380 8.008082 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745841 1.475048 9.258358 9.117001 25 C 4.534501 4.153212 7.384873 5.130987 4.785572 26 C 9.126026 9.106641 2.508038 10.487486 10.473719 27 C 8.099616 7.516345 2.484433 9.395690 8.888630 28 C 10.322058 10.101085 3.778904 11.674914 11.479508 29 C 9.423129 8.687898 3.763851 10.700839 10.047467 30 C 10.454442 9.913562 4.266655 11.771161 11.286221 31 C 11.808447 11.139271 5.704570 13.109707 12.500546 32 H 2.766010 3.846957 4.314983 3.986053 4.811899 33 H 4.123140 4.470986 3.660361 5.449164 5.722578 34 H 2.941983 4.210032 4.681543 4.229803 5.209820 35 H 4.551005 3.774221 4.071747 5.567077 4.933138 36 H 3.380587 2.959060 5.335420 4.155648 3.803338 37 H 4.574049 4.589827 4.289930 5.531755 5.540668 38 H 3.962582 2.851111 4.918158 5.012434 4.165157 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335828 4.693597 7.095674 3.997775 5.204834 43 H 7.568031 8.282266 2.213721 8.915172 9.545098 44 H 5.408741 4.672484 8.125406 5.877648 5.188098 45 H 9.249418 9.498272 2.735432 10.614260 10.840256 46 H 7.331012 6.551317 2.673530 8.582143 7.912585 47 H 11.258039 11.134463 4.655150 12.619846 12.511581 48 H 9.762335 8.771802 4.633909 10.984342 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756486 8.826322 0.000000 24 C 7.935174 2.536641 9.768460 0.000000 25 C 2.091578 7.702576 5.217706 8.163413 0.000000 26 C 9.018972 3.022464 11.072260 1.401382 9.328811 27 C 8.101092 3.766790 9.714266 1.400870 7.981276 28 C 10.095409 4.404270 12.175058 2.421976 10.203109 29 C 9.281982 4.948103 10.949103 2.422059 8.982823 30 C 10.213314 5.202949 12.118632 2.791745 10.045062 31 C 11.475715 6.616684 13.395648 4.229676 11.164094 32 H 4.769703 4.230426 4.838896 5.697233 5.924830 33 H 3.245652 3.817527 6.102002 4.693253 3.888716 34 H 2.642699 4.445464 5.187964 5.972831 4.134719 35 H 6.321395 4.870227 5.693613 4.863817 6.510946 36 H 5.984402 5.798424 4.302192 6.375511 6.461833 37 H 6.875090 4.677658 5.930527 5.330748 7.535809 38 H 3.770803 5.622419 5.056711 5.623462 3.250874 39 H 4.680248 7.217228 3.372224 7.354263 4.237611 40 H 4.581648 8.524820 2.163075 9.987063 5.829760 41 H 5.641576 9.388894 2.141564 9.781132 5.299660 42 H 1.081186 6.862536 4.882254 8.274447 3.152496 43 H 7.558060 1.079927 9.796976 2.941672 8.488662 44 H 3.135929 8.551849 5.751155 8.775386 1.080509 45 H 9.163420 2.726816 11.317342 2.162018 9.695159 46 H 7.455801 4.031222 8.803504 2.146726 7.219609 47 H 10.969800 5.068018 13.169678 3.406306 11.139823 48 H 9.611231 5.890358 11.100866 3.406729 9.087107 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805461 6.152690 8.075675 7.531711 8.391817 33 H 5.793286 4.972667 6.892853 6.217026 7.073927 34 H 7.003627 6.440582 8.236082 7.761891 8.569078 35 H 6.184214 4.662883 7.124705 5.846260 6.978733 36 H 7.651214 6.349753 8.708944 7.585338 8.679113 37 H 6.461379 5.534654 7.555041 6.775410 7.690703 38 H 6.962337 5.267823 7.825242 6.357850 7.561287 39 H 8.745064 6.945647 9.631579 8.025271 9.311013 40 H 11.157980 10.231100 12.393773 11.563085 12.578292 41 H 11.162398 9.422331 12.094474 10.502118 11.793594 42 H 9.288487 8.601693 10.444526 9.837262 10.692722 43 H 2.915984 4.304276 4.246655 5.302429 5.276816 44 H 9.947508 8.449258 10.720999 9.341868 10.443027 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399586 3.328944 0.000000 34 H 9.947787 2.561957 1.782522 0.000000 35 H 8.227315 3.061646 4.270104 4.699878 0.000000 36 H 9.963707 2.502275 4.748158 4.521660 1.777465 37 H 9.003305 2.488040 4.909276 4.831444 1.774747 38 H 8.741802 4.038729 2.568322 3.507204 3.450934 39 H 10.468005 4.301446 4.513824 4.670691 3.444676 40 H 13.943331 4.520773 6.127507 4.696193 6.453146 41 H 12.943792 5.786137 6.577153 6.217229 5.484380 42 H 12.001811 4.678405 3.636344 2.534594 6.707241 43 H 6.618865 5.166484 4.632390 5.207304 5.932827 44 H 11.473960 6.864976 4.778355 5.186518 7.124873 45 H 4.587331 6.825702 5.997540 7.007516 6.639616 46 H 4.600626 5.592888 4.469260 5.940793 3.822535 47 H 2.674411 8.950981 7.787438 9.076075 8.139414 48 H 2.673186 8.068177 6.702783 8.301808 6.074637 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801384 0.000000 39 H 3.096279 4.633118 2.389500 0.000000 40 H 4.974718 6.200474 5.988231 4.955803 0.000000 41 H 4.460772 6.230382 4.724365 2.501723 4.297704 42 H 6.205032 6.991427 4.582134 5.346077 4.212817 43 H 6.842646 5.654765 6.600762 8.272187 9.365789 44 H 7.148662 8.296915 3.767893 4.598414 6.605085 45 H 7.950884 6.661096 7.482285 9.248857 11.196942 46 H 5.533778 4.945422 4.346654 5.923810 9.469177 47 H 9.689181 8.460537 8.859457 10.691162 13.301587 48 H 7.840886 7.199161 6.450448 8.003914 11.903134 41 42 43 44 45 41 H 0.000000 42 H 6.127696 0.000000 43 H 10.431291 7.513836 0.000000 44 H 5.502436 4.168940 9.341247 0.000000 45 H 11.600564 9.311198 2.266894 10.393163 0.000000 46 H 8.400484 8.023734 4.774185 7.655964 4.295453 47 H 13.147594 11.272130 4.702554 11.668218 2.461196 48 H 10.446485 10.256992 6.322313 9.331667 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307301164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000765 -0.000003106 -0.000001963 2 9 0.000000499 -0.000002412 -0.000000136 3 9 -0.000000325 0.000001279 0.000000656 4 8 -0.000000338 0.000001418 0.000000684 5 7 0.000000044 -0.000001135 0.000003102 6 7 0.000000184 -0.000000180 -0.000001542 7 7 -0.000000356 0.000000148 0.000004019 8 7 -0.000000121 -0.000001215 0.000005314 9 7 -0.000000532 0.000002742 -0.000001135 10 6 -0.000000039 -0.000000007 0.000000280 11 6 0.000000149 -0.000000427 -0.000001569 12 6 0.000000191 -0.000001381 0.000001488 13 6 -0.000000132 0.000000330 0.000000378 14 6 -0.000000048 0.000001008 -0.000002747 15 6 0.000000316 -0.000001133 -0.000001682 16 6 0.000000215 -0.000000861 0.000000135 17 6 -0.000000415 0.000001920 0.000000732 18 6 0.000000361 -0.000001094 -0.000001696 19 6 0.000000125 -0.000000603 0.000000280 20 6 -0.000000503 0.000002262 0.000000769 21 6 0.000000279 -0.000002045 0.000003921 22 6 0.000000715 -0.000002794 -0.000001991 23 6 -0.000000253 0.000000981 0.000000583 24 6 0.000000178 -0.000000306 -0.000001610 25 6 -0.000000301 0.000000160 0.000005279 26 6 0.000000286 -0.000001087 -0.000002050 27 6 -0.000000213 0.000001254 -0.000001025 28 6 0.000000160 -0.000000365 -0.000001731 29 6 -0.000000515 0.000002071 -0.000001055 30 6 -0.000000272 0.000001251 -0.000001330 31 6 -0.000000132 0.000002156 -0.000001362 32 1 0.000000421 -0.000001425 -0.000001915 33 1 0.000000203 -0.000001438 0.000001598 34 1 0.000000480 -0.000002591 0.000001030 35 1 -0.000000266 0.000002010 -0.000002401 36 1 -0.000000137 0.000001477 -0.000002684 37 1 0.000000114 0.000000659 -0.000004024 38 1 -0.000000433 0.000001538 0.000001876 39 1 -0.000000658 0.000002903 0.000000839 40 1 0.000000323 -0.000001597 0.000000101 41 1 -0.000000793 0.000003482 0.000001016 42 1 0.000000434 -0.000003137 0.000003470 43 1 0.000000894 -0.000003740 -0.000002091 44 1 -0.000000607 0.000001043 0.000006233 45 1 0.000000656 -0.000002342 -0.000002452 46 1 -0.000000335 0.000001925 -0.000000780 47 1 0.000000367 -0.000000946 -0.000002229 48 1 -0.000000636 0.000003349 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000061 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 77 DE= -1.50D-11 DEPred=-1.42D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 8.54D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00105 0.00253 0.00344 0.00448 0.00565 Eigenvalues --- 0.00826 0.00941 0.01328 0.01485 0.01499 Eigenvalues --- 0.01579 0.01839 0.01950 0.02093 0.02109 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02195 Eigenvalues --- 0.02200 0.02211 0.02212 0.02235 0.02240 Eigenvalues --- 0.02273 0.02278 0.02285 0.02308 0.02469 Eigenvalues --- 0.02486 0.02518 0.02742 0.02808 0.04061 Eigenvalues --- 0.04878 0.05087 0.05280 0.05636 0.05688 Eigenvalues --- 0.05719 0.05829 0.06736 0.07035 0.07131 Eigenvalues --- 0.07793 0.08480 0.08715 0.09244 0.12177 Eigenvalues --- 0.14363 0.14986 0.15034 0.15929 0.15978 Eigenvalues --- 0.15996 0.16000 0.16004 0.16007 0.16015 Eigenvalues --- 0.16026 0.16039 0.16096 0.16316 0.17261 Eigenvalues --- 0.17692 0.20093 0.20368 0.20797 0.22000 Eigenvalues --- 0.22486 0.22750 0.23065 0.23703 0.24099 Eigenvalues --- 0.24270 0.24458 0.24903 0.24966 0.25075 Eigenvalues --- 0.25358 0.25964 0.26307 0.26895 0.27952 Eigenvalues --- 0.28382 0.28850 0.29679 0.30892 0.31533 Eigenvalues --- 0.32511 0.33600 0.34091 0.34178 0.34561 Eigenvalues --- 0.34574 0.34626 0.34893 0.34970 0.35208 Eigenvalues --- 0.35459 0.35483 0.35544 0.35614 0.35670 Eigenvalues --- 0.35706 0.35744 0.35932 0.36204 0.36489 Eigenvalues --- 0.37113 0.40196 0.40945 0.42005 0.42680 Eigenvalues --- 0.42962 0.43411 0.44312 0.45949 0.46222 Eigenvalues --- 0.46618 0.46820 0.47303 0.47508 0.47702 Eigenvalues --- 0.48258 0.49529 0.50302 0.50521 0.52323 Eigenvalues --- 0.52929 0.53350 0.55268 0.56518 0.60534 Eigenvalues --- 0.63449 0.65827 1.30188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.47129186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22285 0.77715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 0.00000 2.09782 A4 1.91337 0.00000 -0.00000 0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 0.00000 1.91095 A20 1.88191 0.00000 -0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 0.00000 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 0.00000 -0.00000 1.89553 A36 1.98878 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0.00000 1.92501 A55 2.13965 -0.00000 -0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 -0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 -0.00000 0.00000 -0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 0.00000 2.25230 A60 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 A61 2.08189 0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 -0.00000 -0.00000 0.00000 -0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 0.00000 0.00000 -0.00000 0.00000 2.08544 A65 2.07987 0.00000 -0.00000 0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 -0.00000 0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 -0.00000 0.00000 2.12476 A68 2.15756 -0.00000 -0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 -0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 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3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 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=-2.728701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550221 2.613111 2 9 0 -3.555637 -0.925037 1.740167 3 9 0 -6.938571 -0.986904 -1.491856 4 8 0 -0.783426 0.307265 -1.221411 5 7 0 -2.204350 2.004704 0.784761 6 7 0 1.569342 -1.036721 0.238610 7 7 0 -1.995099 2.742732 -0.324970 8 7 0 -3.830413 3.466183 0.764819 9 7 0 8.697222 0.779588 -1.731495 10 6 0 -1.506736 -0.179296 -0.116406 11 6 0 -0.867494 -1.537583 0.291267 12 6 0 -1.388216 0.834176 1.047333 13 6 0 -2.976245 -0.397457 -0.489805 14 6 0 -0.783598 -2.491046 -0.903344 15 6 0 0.498881 -1.349173 0.899721 16 6 0 -3.934663 -0.764736 0.452955 17 6 0 -3.420156 -0.237153 -1.803062 18 6 0 2.669323 -0.932465 1.066503 19 6 0 -5.270034 -0.968934 0.152502 20 6 0 -4.751859 -0.433008 -2.158324 21 6 0 -3.307292 2.438482 1.413044 22 6 0 2.416521 -1.173445 2.389562 23 6 0 -5.651666 -0.795634 -1.169312 24 6 0 3.974131 -0.574148 0.479263 25 6 0 -2.994013 3.608050 -0.292437 26 6 0 5.158284 -0.666315 1.223010 27 6 0 4.034617 -0.132239 -0.848703 28 6 0 6.375592 -0.316995 0.660447 29 6 0 5.247465 0.218092 -1.422669 30 6 0 6.421305 0.127373 -0.666622 31 6 0 7.681994 0.488631 -1.256368 32 1 0 -1.519273 -1.969129 1.058053 33 1 0 -0.343966 1.144547 1.132526 34 1 0 -1.719488 0.407378 1.993868 35 1 0 -0.125533 -2.073292 -1.665972 36 1 0 -1.773749 -2.651120 -1.336004 37 1 0 -0.383481 -3.455187 -0.582664 38 1 0 -1.026871 1.242006 -1.341422 39 1 0 -2.694951 0.040073 -2.559034 40 1 0 -5.980307 -1.249776 0.919861 41 1 0 -5.093319 -0.309583 -3.178865 42 1 0 -3.675419 1.985390 2.323073 43 1 0 3.095860 -1.143141 3.228503 44 1 0 -3.115505 4.364830 -1.054030 45 1 0 5.135503 -1.024616 2.246356 46 1 0 3.117823 -0.065052 -1.422313 47 1 0 7.289739 -0.391522 1.238415 48 1 0 5.291166 0.562248 -2.449870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531038 4.239654 6.295540 0.000000 5 N 4.975623 3.364841 6.045292 2.987482 0.000000 6 N 2.561240 5.341587 8.682256 3.077902 4.877427 7 N 5.885763 4.489164 6.301565 2.864133 1.349064 8 N 7.045248 4.506620 5.880749 4.817469 2.186414 9 N 9.345175 12.848764 15.737088 9.506101 11.255075 10 C 3.802559 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569866 2.876206 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826785 14 C 3.953179 4.138204 6.363370 2.816329 5.007993 15 C 1.744520 4.162374 7.820906 2.981158 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282358 17 C 6.219732 3.611926 3.610847 2.754460 3.633309 18 C 2.534987 6.261310 9.942826 4.323535 5.697282 19 C 6.536943 2.337041 2.342702 4.862712 4.317486 20 C 7.373947 4.107466 2.352166 4.144186 4.592820 21 C 5.820465 3.388501 5.775630 4.225203 1.341412 22 C 1.715253 6.012494 10.130051 5.046909 5.833391 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642670 11.096970 5.128697 6.702047 25 C 7.009192 4.999577 6.173471 4.079812 2.086778 26 C 4.698378 8.733086 12.401901 6.498228 7.844410 27 C 4.972927 8.058705 11.025196 4.852382 6.794073 28 C 6.073654 10.008237 13.503633 7.428501 8.889383 29 C 6.290334 9.423633 12.245663 6.034907 7.974601 30 C 6.755899 10.316955 13.431638 7.228298 8.946105 31 C 8.189582 11.715887 14.696720 8.467435 10.208059 32 H 2.789336 2.387925 6.069233 3.304451 4.041703 33 H 3.266281 3.868750 7.410754 2.536767 2.078903 34 H 3.217826 2.282792 6.429084 3.350262 2.061184 35 H 4.400576 4.968489 6.901307 2.509484 5.192073 36 H 4.818512 3.951874 5.428562 3.121845 5.134175 37 H 3.891686 4.675444 7.063161 3.837187 5.915727 38 H 5.159574 4.537281 6.319720 0.973349 2.547316 39 H 6.419042 4.489470 4.494647 2.348309 3.909146 40 H 6.954446 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423320 42 H 5.678142 2.970642 5.834071 4.872689 2.128573 43 H 2.451378 6.819466 11.090356 6.079002 6.631215 44 H 7.964988 5.998661 6.591553 4.682995 3.127547 45 H 4.424013 8.706437 12.639577 6.988063 8.073814 46 H 4.904934 7.434778 10.098797 3.924121 6.122139 47 H 6.774503 10.870077 14.500126 8.468474 9.802317 48 H 7.116491 9.901230 12.364632 6.202806 8.290131 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050561 2.253753 0.000000 9 N 7.614917 10.961659 13.053392 0.000000 10 C 3.213016 2.969889 4.411978 10.375390 0.000000 11 C 2.488334 4.469042 5.834452 10.047121 1.555562 12 C 3.591858 2.427778 3.601611 10.461402 1.547727 13 C 4.647754 3.294026 4.151072 11.798181 1.531823 14 C 2.992565 5.403210 6.895972 10.063241 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082819 4.243679 12.912059 2.561590 17 C 5.450030 3.618737 4.525155 12.160170 2.551339 18 C 1.380664 6.099188 7.854024 6.862615 4.405225 19 C 6.840254 4.972890 4.702946 14.201796 3.854640 20 C 6.787294 4.587618 4.959589 13.510380 3.842477 21 C 6.102286 2.198889 1.322884 12.519921 3.526185 22 C 2.315815 6.493651 7.949222 7.761743 4.760268 23 C 7.360932 5.157851 5.022042 14.446036 4.320756 24 C 2.460670 6.876059 8.792994 5.387731 5.527262 25 C 6.533002 1.321992 1.355537 12.114292 4.072710 26 C 3.739886 8.073953 9.903745 4.831544 6.815695 27 C 2.842168 6.700539 8.798341 4.832249 5.589729 28 C 4.878113 8.966685 10.885122 3.509109 7.921714 29 C 4.226463 7.748127 9.886510 3.508771 6.890824 30 C 5.071104 8.820015 10.876323 2.595985 7.953025 31 C 6.475042 9.979709 12.061780 1.158054 9.283232 32 H 3.328726 4.933639 5.913542 10.941380 2.140798 33 H 3.036077 2.721163 4.204821 9.490991 2.159727 34 H 3.997844 3.302551 3.914442 11.069088 2.200615 35 H 2.752183 5.337382 7.093707 9.272768 2.810000 36 H 4.032611 5.492252 6.787100 11.025761 2.769230 37 H 3.215119 6.409206 7.848721 10.085252 3.494362 38 H 3.798608 2.054950 4.152477 9.742894 1.936758 39 H 5.212533 3.575640 4.906679 11.446105 2.725144 40 H 7.583317 5.776817 5.185205 15.052504 4.715148 41 H 7.523226 5.201953 5.603926 13.908997 4.717967 42 H 6.402005 3.226326 2.155210 13.075769 3.916645 43 H 3.358726 7.324277 8.676916 7.724877 5.770728 44 H 7.266049 2.101914 2.151016 12.363392 4.910840 45 H 4.092516 8.464638 10.136562 5.635982 7.100461 46 H 2.469939 5.935468 8.095132 5.651433 4.806765 47 H 5.842845 9.923504 11.779813 3.488965 8.902727 48 H 4.861749 7.896795 10.098034 3.487767 7.225400 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889627 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840430 4.494161 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425496 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829520 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797926 2.527923 3.431177 6.002910 5.394144 22 C 3.914102 4.506456 6.162373 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161709 6.512798 24 C 4.940130 5.573226 7.019832 5.312446 3.585360 25 C 5.598244 3.473894 4.010405 6.515988 6.180260 26 C 6.159322 6.718556 8.317246 6.569397 4.720259 27 C 5.225440 5.825464 7.025051 5.364900 4.127874 28 C 7.354483 7.858218 9.422654 7.643686 5.971463 29 C 6.588831 7.107231 8.299310 6.631956 5.513516 30 C 7.537653 8.026570 9.413855 7.669601 6.301485 31 C 8.921573 9.364569 10.722445 8.981612 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721695 1.089874 2.897556 4.203640 3.033776 35 H 2.160619 4.172501 3.509751 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766532 3.750314 39 H 3.735347 3.917147 2.133605 3.577869 4.908519 40 H 5.159343 5.044443 3.426075 5.645406 6.479982 41 H 5.604230 5.735566 3.423560 5.339520 6.999166 42 H 4.942067 2.860788 3.752211 6.229837 5.529017 43 H 4.948850 5.364161 7.159072 5.825736 3.494277 44 H 6.457698 4.456991 4.797616 7.243171 7.037810 45 H 6.334152 6.888517 8.583727 6.863438 4.839114 46 H 4.581207 5.216527 6.173956 4.623404 3.728225 47 H 8.291622 8.766171 10.410438 8.612427 6.866408 48 H 7.060610 7.544436 8.550613 6.972597 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402348 4.185105 6.870466 4.129382 4.804883 22 C 6.652445 7.247174 1.368380 8.008082 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911134 7.745841 1.475048 9.258359 9.117001 25 C 4.534500 4.153212 7.384874 5.130986 4.785573 26 C 9.126026 9.106641 2.508038 10.487486 10.473719 27 C 8.099617 7.516345 2.484433 9.395690 8.888630 28 C 10.322058 10.101085 3.778904 11.674914 11.479508 29 C 9.423130 8.687899 3.763851 10.700839 10.047467 30 C 10.454443 9.913562 4.266655 11.771161 11.286222 31 C 11.808447 11.139271 5.704570 13.109707 12.500546 32 H 2.766010 3.846957 4.314983 3.986053 4.811899 33 H 4.123140 4.470986 3.660362 5.449164 5.722578 34 H 2.941983 4.210032 4.681543 4.229803 5.209820 35 H 4.551005 3.774220 4.071747 5.567077 4.933137 36 H 3.380587 2.959060 5.335420 4.155648 3.803338 37 H 4.574049 4.589827 4.289930 5.531756 5.540668 38 H 3.962582 2.851111 4.918158 5.012433 4.165157 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335827 4.693597 7.095675 3.997775 5.204834 43 H 7.568031 8.282265 2.213721 8.915172 9.545098 44 H 5.408740 4.672484 8.125407 5.877648 5.188098 45 H 9.249418 9.498272 2.735432 10.614260 10.840255 46 H 7.331013 6.551317 2.673530 8.582143 7.912586 47 H 11.258039 11.134463 4.655150 12.619846 12.511581 48 H 9.762336 8.771803 4.633909 10.984343 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756486 8.826322 0.000000 24 C 7.935175 2.536641 9.768461 0.000000 25 C 2.091578 7.702576 5.217706 8.163414 0.000000 26 C 9.018971 3.022464 11.072260 1.401382 9.328811 27 C 8.101095 3.766790 9.714266 1.400870 7.981280 28 C 10.095410 4.404270 12.175058 2.421976 10.203110 29 C 9.281986 4.948103 10.949104 2.422059 8.982827 30 C 10.213316 5.202949 12.118632 2.791746 10.045065 31 C 11.475717 6.616684 13.395648 4.229676 11.164097 32 H 4.769703 4.230426 4.838896 5.697233 5.924829 33 H 3.245652 3.817527 6.102002 4.693254 3.888716 34 H 2.642699 4.445463 5.187964 5.972832 4.134719 35 H 6.321395 4.870228 5.693613 4.863817 6.510946 36 H 5.984402 5.798424 4.302192 6.375511 6.461833 37 H 6.875090 4.677659 5.930527 5.330747 7.535810 38 H 3.770804 5.622419 5.056710 5.623463 3.250874 39 H 4.680249 7.217228 3.372224 7.354263 4.237612 40 H 4.581646 8.524820 2.163075 9.987064 5.829759 41 H 5.641576 9.388894 2.141564 9.781132 5.299660 42 H 1.081186 6.862535 4.882254 8.274448 3.152496 43 H 7.558059 1.079927 9.796976 2.941672 8.488662 44 H 3.135929 8.551849 5.751155 8.775388 1.080509 45 H 9.163419 2.726815 11.317342 2.162018 9.695158 46 H 7.455806 4.031222 8.803505 2.146726 7.219615 47 H 10.969799 5.068018 13.169678 3.406306 11.139822 48 H 9.611235 5.890358 11.100867 3.406729 9.087113 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805461 6.152689 8.075675 7.531710 8.391817 33 H 5.793286 4.972670 6.892853 6.217028 7.073929 34 H 7.003626 6.440584 8.236082 7.761893 8.569079 35 H 6.184215 4.662882 7.124706 5.846259 6.978733 36 H 7.651214 6.349752 8.708945 7.585337 8.679113 37 H 6.461380 5.534651 7.555041 6.775407 7.690702 38 H 6.962337 5.267825 7.825243 6.357853 7.561288 39 H 8.745064 6.945647 9.631579 8.025272 9.311013 40 H 11.157981 10.231101 12.393773 11.563085 12.578292 41 H 11.162398 9.422332 12.094474 10.502118 11.793594 42 H 9.288487 8.601696 10.444526 9.837265 10.692724 43 H 2.915984 4.304277 4.246655 5.302430 5.276816 44 H 9.947508 8.449263 10.721000 9.341873 10.443030 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399588 3.328944 0.000000 34 H 9.947788 2.561957 1.782522 0.000000 35 H 8.227314 3.061646 4.270105 4.699877 0.000000 36 H 9.963707 2.502275 4.748158 4.521659 1.777465 37 H 9.003303 2.488041 4.909276 4.831443 1.774747 38 H 8.741804 4.038729 2.568322 3.507204 3.450933 39 H 10.468005 4.301446 4.513824 4.670691 3.444675 40 H 13.943332 4.520773 6.127507 4.696194 6.453146 41 H 12.943793 5.786136 6.577153 6.217229 5.484379 42 H 12.001813 4.678404 3.636344 2.534594 6.707241 43 H 6.618865 5.166484 4.632390 5.207303 5.932827 44 H 11.473964 6.864975 4.778355 5.186518 7.124873 45 H 4.587331 6.825702 5.997538 7.007514 6.639618 46 H 4.600626 5.592887 4.469264 5.940796 3.822533 47 H 2.674411 8.950982 7.787437 9.076074 8.139415 48 H 2.673186 8.068177 6.702787 8.301811 6.074635 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801384 0.000000 39 H 3.096279 4.633118 2.389500 0.000000 40 H 4.974718 6.200474 5.988230 4.955803 0.000000 41 H 4.460771 6.230382 4.724365 2.501723 4.297704 42 H 6.205032 6.991427 4.582134 5.346078 4.212815 43 H 6.842647 5.654765 6.600761 8.272187 9.365789 44 H 7.148662 8.296916 3.767893 4.598415 6.605084 45 H 7.950885 6.661097 7.482284 9.248856 11.196942 46 H 5.533776 4.945418 4.346658 5.923811 9.469178 47 H 9.689182 8.460537 8.859457 10.691162 13.301587 48 H 7.840884 7.199158 6.450451 8.003915 11.903135 41 42 43 44 45 41 H 0.000000 42 H 6.127696 0.000000 43 H 10.431291 7.513836 0.000000 44 H 5.502436 4.168940 9.341246 0.000000 45 H 11.600564 9.311196 2.266893 10.393162 0.000000 46 H 8.400484 8.023738 4.774185 7.655970 4.295453 47 H 13.147594 11.272129 4.702553 11.668218 2.461196 48 H 10.446485 10.256997 6.322313 9.331673 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307172426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 824. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3398. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3319 2965. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 1 cycles NFock= 1 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000769 -0.000003196 -0.000002018 2 9 0.000000532 -0.000002425 -0.000000094 3 9 -0.000000270 0.000001296 0.000000686 4 8 -0.000000342 0.000001361 0.000000674 5 7 0.000000095 -0.000001237 0.000003173 6 7 0.000000026 -0.000000179 -0.000001536 7 7 -0.000000289 0.000000239 0.000003778 8 7 0.000000086 -0.000001240 0.000005270 9 7 -0.000000431 0.000002821 -0.000001188 10 6 0.000000078 -0.000000006 0.000000242 11 6 0.000000213 -0.000000433 -0.000001512 12 6 0.000000242 -0.000001479 0.000001486 13 6 -0.000000032 0.000000376 0.000000397 14 6 -0.000000041 0.000001019 -0.000002737 15 6 0.000000368 -0.000001070 -0.000001705 16 6 0.000000075 -0.000000897 0.000000230 17 6 -0.000000520 0.000001926 0.000000572 18 6 0.000000286 -0.000001127 -0.000001747 19 6 0.000000086 -0.000000593 0.000000219 20 6 -0.000000541 0.000002253 0.000000830 21 6 -0.000000003 -0.000001817 0.000003964 22 6 0.000000699 -0.000002798 -0.000001881 23 6 -0.000000229 0.000000988 0.000000549 24 6 0.000000130 -0.000000324 -0.000001620 25 6 -0.000000444 0.000000098 0.000005386 26 6 0.000000534 -0.000001214 -0.000002015 27 6 -0.000000161 0.000001444 -0.000001187 28 6 0.000000257 -0.000000291 -0.000002291 29 6 -0.000000057 0.000002190 -0.000000746 30 6 -0.000000028 0.000001329 -0.000001443 31 6 -0.000000913 0.000001902 -0.000000989 32 1 0.000000406 -0.000001420 -0.000001918 33 1 0.000000207 -0.000001427 0.000001588 34 1 0.000000452 -0.000002585 0.000001059 35 1 -0.000000267 0.000002001 -0.000002398 36 1 -0.000000150 0.000001478 -0.000002693 37 1 0.000000100 0.000000668 -0.000004021 38 1 -0.000000448 0.000001560 0.000001893 39 1 -0.000000637 0.000002906 0.000000844 40 1 0.000000338 -0.000001593 0.000000100 41 1 -0.000000780 0.000003484 0.000001035 42 1 0.000000457 -0.000003148 0.000003485 43 1 0.000000931 -0.000003735 -0.000002058 44 1 -0.000000576 0.000000997 0.000006244 45 1 0.000000630 -0.000002443 -0.000002428 46 1 -0.000000403 0.000001980 -0.000000752 47 1 0.000000279 -0.000001031 -0.000002237 48 1 -0.000000717 0.000003395 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000103 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 78 DE= 2.50D-11 DEPred=-2.73D-12 R=-9.17D+00 Trust test=-9.17D+00 RLast= 5.62D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00101 0.00227 0.00367 0.00560 0.00640 Eigenvalues --- 0.00934 0.00992 0.01263 0.01468 0.01508 Eigenvalues --- 0.01606 0.01846 0.01948 0.02094 0.02112 Eigenvalues --- 0.02149 0.02154 0.02184 0.02190 0.02195 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02239 Eigenvalues --- 0.02273 0.02278 0.02285 0.02306 0.02430 Eigenvalues --- 0.02503 0.02654 0.02746 0.02823 0.04062 Eigenvalues --- 0.04877 0.05086 0.05277 0.05634 0.05677 Eigenvalues --- 0.05714 0.05884 0.06680 0.06766 0.07012 Eigenvalues --- 0.07764 0.08432 0.08699 0.09231 0.12263 Eigenvalues --- 0.13960 0.14971 0.15334 0.15929 0.15975 Eigenvalues --- 0.15996 0.16000 0.16005 0.16008 0.16014 Eigenvalues --- 0.16032 0.16041 0.16111 0.16299 0.17255 Eigenvalues --- 0.17532 0.19857 0.20706 0.20739 0.22009 Eigenvalues --- 0.22451 0.22751 0.23155 0.23791 0.24069 Eigenvalues --- 0.24260 0.24437 0.24899 0.24967 0.25071 Eigenvalues --- 0.25317 0.25963 0.26316 0.26801 0.27883 Eigenvalues --- 0.28302 0.28837 0.29675 0.31022 0.31444 Eigenvalues --- 0.32475 0.33658 0.34056 0.34278 0.34550 Eigenvalues --- 0.34575 0.34663 0.34895 0.35048 0.35184 Eigenvalues --- 0.35450 0.35486 0.35530 0.35618 0.35653 Eigenvalues --- 0.35700 0.35760 0.35941 0.36228 0.36520 Eigenvalues --- 0.37006 0.40140 0.40604 0.42187 0.42514 Eigenvalues --- 0.42887 0.43426 0.44372 0.45952 0.46175 Eigenvalues --- 0.46598 0.46907 0.47296 0.47496 0.47683 Eigenvalues --- 0.48219 0.49436 0.49931 0.50429 0.52390 Eigenvalues --- 0.52935 0.53326 0.55265 0.56539 0.60526 Eigenvalues --- 0.63765 0.65742 1.30246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.40170837D-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: 0.42448 0.57552 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 -0.00000 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-0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 -0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 -0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.425041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550240 2.613107 2 9 0 -3.555632 -0.925032 1.740171 3 9 0 -6.938579 -0.986891 -1.491838 4 8 0 -0.783428 0.307249 -1.221421 5 7 0 -2.204334 2.004701 0.784751 6 7 0 1.569339 -1.036730 0.238608 7 7 0 -1.995084 2.742724 -0.324984 8 7 0 -3.830387 3.466193 0.764813 9 7 0 8.697212 0.779623 -1.731480 10 6 0 -1.506735 -0.179305 -0.116412 11 6 0 -0.867497 -1.537594 0.291262 12 6 0 -1.388206 0.834170 1.047323 13 6 0 -2.976247 -0.397460 -0.489804 14 6 0 -0.783602 -2.491057 -0.903348 15 6 0 0.498878 -1.349186 0.899718 16 6 0 -3.934662 -0.764733 0.452961 17 6 0 -3.420162 -0.237158 -1.803060 18 6 0 2.669319 -0.932474 1.066503 19 6 0 -5.270035 -0.968924 0.152514 20 6 0 -4.751868 -0.433006 -2.158316 21 6 0 -3.307270 2.438490 1.413039 22 6 0 2.416516 -1.173460 2.389560 23 6 0 -5.651672 -0.795626 -1.169300 24 6 0 3.974126 -0.574149 0.479265 25 6 0 -2.993991 3.608049 -0.292448 26 6 0 5.158278 -0.666315 1.223012 27 6 0 4.034611 -0.132231 -0.848698 28 6 0 6.375586 -0.316986 0.660452 29 6 0 5.247457 0.218108 -1.422661 30 6 0 6.421297 0.127390 -0.666614 31 6 0 7.681985 0.488658 -1.256356 32 1 0 -1.519278 -1.969138 1.058048 33 1 0 -0.343954 1.144535 1.132512 34 1 0 -1.719476 0.407377 1.993861 35 1 0 -0.125533 -2.073306 -1.665975 36 1 0 -1.773753 -2.651128 -1.336010 37 1 0 -0.383491 -3.455200 -0.582666 38 1 0 -1.026868 1.241991 -1.341434 39 1 0 -2.694960 0.040064 -2.559036 40 1 0 -5.980307 -1.249762 0.919876 41 1 0 -5.093332 -0.309583 -3.178855 42 1 0 -3.675394 1.985405 2.323072 43 1 0 3.095854 -1.143157 3.228502 44 1 0 -3.115483 4.364827 -1.054043 45 1 0 5.135498 -1.024623 2.246356 46 1 0 3.117817 -0.065046 -1.422308 47 1 0 7.289733 -0.391513 1.238421 48 1 0 5.291158 0.562271 -2.449860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445410 0.000000 3 F 8.741149 4.679107 0.000000 4 O 4.531044 4.239654 6.295539 0.000000 5 N 4.975625 3.364844 6.045292 2.987481 0.000000 6 N 2.561240 5.341581 8.682258 3.077901 4.877415 7 N 5.885767 4.489166 6.301565 2.864131 1.349064 8 N 7.045249 4.506626 5.880756 4.817470 2.186414 9 N 9.345175 12.848750 15.737089 9.506094 11.255040 10 C 3.802561 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351438 2.387200 3.818183 12 C 3.569869 2.876207 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138209 6.363378 2.816325 5.007993 15 C 1.744520 4.162369 7.820906 2.981161 4.309192 16 C 5.225496 1.351396 3.585403 3.725988 3.282360 17 C 6.219732 3.611926 3.610847 2.754460 3.633309 18 C 2.534987 6.261301 9.942825 4.323536 5.697269 19 C 6.536937 2.337041 2.342702 4.862712 4.317488 20 C 7.373945 4.107466 2.352166 4.144185 4.592820 21 C 5.820466 3.388507 5.775634 4.225204 1.341412 22 C 1.715252 6.012484 10.130048 5.046913 5.833385 23 C 7.480772 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642660 11.096970 5.128695 6.702026 25 C 7.009195 4.999581 6.173474 4.079812 2.086778 26 C 4.698378 8.733076 12.401901 6.498227 7.844391 27 C 4.972926 8.058695 11.025197 4.852377 6.794047 28 C 6.073655 10.008226 13.503633 7.428498 8.889359 29 C 6.290334 9.423622 12.245664 6.034900 7.974570 30 C 6.755898 10.316943 13.431638 7.228293 8.946075 31 C 8.189581 11.715874 14.696720 8.467428 10.208026 32 H 2.789336 2.387925 6.069230 3.304451 4.041706 33 H 3.266286 3.868750 7.410753 2.536767 2.078903 34 H 3.217825 2.282792 6.429084 3.350262 2.061184 35 H 4.400573 4.968494 6.901320 2.509482 5.192072 36 H 4.818511 3.951884 5.428572 3.121837 5.134177 37 H 3.891684 4.675447 7.063167 3.837184 5.915727 38 H 5.159580 4.537282 6.319720 0.973349 2.547315 39 H 6.419045 4.489470 4.494647 2.348309 3.909146 40 H 6.954439 2.580191 2.608399 5.832409 4.986759 41 H 8.326222 5.190388 2.590311 4.773605 5.423319 42 H 5.678141 2.970650 5.834077 4.872690 2.128573 43 H 2.451378 6.819455 11.090351 6.079007 6.631209 44 H 7.964992 5.998665 6.591557 4.682994 3.127547 45 H 4.424014 8.706428 12.639575 6.988065 8.073799 46 H 4.904933 7.434767 10.098799 3.924114 6.122112 47 H 6.774503 10.870066 14.500126 8.468472 9.802294 48 H 7.116490 9.901218 12.364634 6.202797 8.290097 6 7 8 9 10 6 N 0.000000 7 N 5.225612 0.000000 8 N 7.050549 2.253753 0.000000 9 N 7.614917 10.961623 13.053347 0.000000 10 C 3.213012 2.969889 4.411980 10.375380 0.000000 11 C 2.488334 4.469042 5.834454 10.047121 1.555562 12 C 3.591846 2.427778 3.601612 10.461376 1.547727 13 C 4.647752 3.294026 4.151077 11.798175 1.531822 14 C 2.992568 5.403208 6.895976 10.063249 2.546839 15 C 1.296372 4.946056 6.476775 8.869482 2.534487 16 C 5.514885 4.082820 4.243685 12.912051 2.561590 17 C 5.450032 3.618736 4.525159 12.160169 2.551339 18 C 1.380664 6.099177 7.854009 6.862615 4.405221 19 C 6.840252 4.972891 4.702953 14.201790 3.854640 20 C 6.787296 4.587617 4.959594 13.510382 3.842477 21 C 6.102274 2.198889 1.322884 12.519881 3.526187 22 C 2.315815 6.493648 7.949213 7.761743 4.760267 23 C 7.360933 5.157851 5.022049 14.446035 4.320756 24 C 2.460670 6.876040 8.792970 5.387730 5.527257 25 C 6.532991 1.321992 1.355537 12.114249 4.072711 26 C 3.739886 8.073935 9.903721 4.831544 6.815691 27 C 2.842168 6.700512 8.798311 4.832249 5.589720 28 C 4.878114 8.966661 10.885091 3.509108 7.921708 29 C 4.226463 7.748095 9.886473 3.508771 6.890815 30 C 5.071104 8.819986 10.876287 2.595985 7.953016 31 C 6.475042 9.979676 12.061739 1.158054 9.283222 32 H 3.328726 4.933641 5.913547 10.941381 2.140798 33 H 3.036062 2.721163 4.204820 9.490959 2.159727 34 H 3.997832 3.302552 3.914443 11.069062 2.200615 35 H 2.752184 5.337380 7.093710 9.272774 2.810001 36 H 4.032613 5.492249 6.787107 11.025768 2.769229 37 H 3.215126 6.409204 7.848725 10.085269 3.494362 38 H 3.798604 2.054948 4.152477 9.742877 1.936758 39 H 5.212536 3.575638 4.906682 11.446107 2.725144 40 H 7.583315 5.776818 5.185213 15.052497 4.715148 41 H 7.523229 5.201952 5.603930 13.909003 4.717967 42 H 6.401993 3.226325 2.155210 13.075729 3.916648 43 H 3.358726 7.324274 8.676906 7.724876 5.770727 44 H 7.266039 2.101913 2.151016 12.363347 4.910841 45 H 4.092517 8.464626 10.136543 5.635982 7.100458 46 H 2.469939 5.935440 8.095102 5.651433 4.806755 47 H 5.842845 9.923482 11.779782 3.488964 8.902721 48 H 4.861749 7.896759 10.097993 3.487766 7.225390 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059715 0.000000 15 C 1.507547 2.889623 3.861742 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840436 4.494158 17 C 3.548721 3.660775 1.395492 3.583433 4.888813 18 C 3.670999 4.425484 5.880539 4.269913 2.216366 19 C 4.441281 4.372692 2.449614 4.853845 5.829518 20 C 4.723228 4.816231 2.436807 4.643022 6.145022 21 C 4.797928 2.527923 3.431181 6.002914 5.394141 22 C 3.914102 4.506450 6.162371 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161717 6.512798 24 C 4.940130 5.573209 7.019829 5.312450 3.585360 25 C 5.598244 3.473894 4.010408 6.515989 6.180258 26 C 6.159323 6.718540 8.317243 6.569401 4.720259 27 C 5.225439 5.825442 7.025047 5.364907 4.127874 28 C 7.354484 7.858199 9.422650 7.643692 5.971464 29 C 6.588831 7.107206 8.299305 6.631963 5.513516 30 C 7.537653 8.026547 9.413850 7.669607 6.301485 31 C 8.921573 9.364544 10.722440 8.981619 7.721616 32 H 1.094993 2.806391 2.643629 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189934 2.642576 34 H 2.721695 1.089874 2.897556 4.203641 3.033770 35 H 2.160619 4.172499 3.509759 1.090490 2.738068 36 H 2.170086 4.239838 2.690924 1.092345 3.443600 37 H 2.162227 4.697342 4.010085 1.092016 2.722376 38 H 3.227567 2.450111 2.685731 3.766530 3.750315 39 H 3.735347 3.917146 2.133604 3.577871 4.908522 40 H 5.159344 5.044443 3.426075 5.645414 6.479980 41 H 5.604231 5.735566 3.423561 5.339526 6.999168 42 H 4.942070 2.860788 3.752216 6.229844 5.529013 43 H 4.948850 5.364155 7.159070 5.825736 3.494277 44 H 6.457698 4.456991 4.797618 7.243171 7.037808 45 H 6.334152 6.888506 8.583724 6.863440 4.839114 46 H 4.581206 5.216504 6.173952 4.623410 3.728225 47 H 8.291623 8.766153 10.410434 8.612433 6.866409 48 H 7.060610 7.544410 8.550607 6.972605 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634541 6.767542 0.000000 19 C 1.383901 2.789585 7.991874 0.000000 20 C 2.756200 1.392122 8.106969 2.428094 0.000000 21 C 3.402353 4.185108 6.870451 4.129388 4.804886 22 C 6.652439 7.247175 1.368380 8.008076 8.521572 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911128 7.745842 1.475048 9.258355 9.117002 25 C 4.534504 4.153214 7.384862 5.130990 4.785575 26 C 9.126020 9.106642 2.508038 10.487481 10.473721 27 C 8.099611 7.516346 2.484433 9.395686 8.888632 28 C 10.322051 10.101086 3.778904 11.674909 11.479510 29 C 9.423123 8.687899 3.763851 10.700835 10.047470 30 C 10.454436 9.913562 4.266655 11.771156 11.286223 31 C 11.808440 11.139271 5.704569 13.109702 12.500548 32 H 2.766009 3.846954 4.314984 3.986051 4.811896 33 H 4.123140 4.470986 3.660347 5.449163 5.722577 34 H 2.941983 4.210032 4.681529 4.229803 5.209820 35 H 4.551013 3.774230 4.071747 5.567087 4.933149 36 H 3.380596 2.959062 5.335422 4.155659 3.803343 37 H 4.574053 4.589829 4.289936 5.531761 5.540673 38 H 3.962583 2.851111 4.918156 5.012434 4.165158 39 H 3.355098 1.083637 6.547201 3.873186 2.148312 40 H 2.153584 3.872220 8.656685 1.082682 3.413417 41 H 3.839240 2.167384 8.869600 3.400585 1.083204 42 H 3.335835 4.693601 7.095658 3.997782 5.204839 43 H 7.568025 8.282265 2.213721 8.915165 9.545097 44 H 5.408744 4.672486 8.125395 5.877652 5.188100 45 H 9.249412 9.498273 2.735432 10.614255 10.840257 46 H 7.331007 6.551318 2.673530 8.582140 7.912588 47 H 11.258032 11.134464 4.655150 12.619841 12.511583 48 H 9.762329 8.771803 4.633909 10.984339 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756490 8.826319 0.000000 24 C 7.935153 2.536641 9.768460 0.000000 25 C 2.091578 7.702570 5.217709 8.163393 0.000000 26 C 9.018948 3.022465 11.072259 1.401382 9.328790 27 C 8.101066 3.766790 9.714266 1.400870 7.981251 28 C 10.095381 4.404270 12.175057 2.421977 10.203083 29 C 9.281952 4.948103 10.949104 2.422059 8.982792 30 C 10.213283 5.202949 12.118632 2.791745 10.045031 31 C 11.475680 6.616684 13.395647 4.229676 11.164058 32 H 4.769708 4.230426 4.838894 5.697233 5.924832 33 H 3.245651 3.817521 6.102002 4.693232 3.888716 34 H 2.642700 4.445453 5.187964 5.972814 4.134719 35 H 6.321398 4.870226 5.693625 4.863819 6.510947 36 H 5.984409 5.798425 4.302201 6.375514 6.461834 37 H 6.875093 4.677661 5.930532 5.330757 7.535810 38 H 3.770804 5.622421 5.056711 5.623456 3.250873 39 H 4.680251 7.217231 3.372224 7.354266 4.237613 40 H 4.581653 8.524813 2.163075 9.987058 5.829763 41 H 5.641579 9.388895 2.141564 9.781137 5.299662 42 H 1.081186 6.862523 4.882260 8.274424 3.152496 43 H 7.558049 1.079927 9.796972 2.941672 8.488656 44 H 3.135930 8.551844 5.751158 8.775368 1.080509 45 H 9.163400 2.726816 11.317340 2.162018 9.695142 46 H 7.455778 4.031221 8.803505 2.146726 7.219585 47 H 10.969771 5.068018 13.169677 3.406306 11.139795 48 H 9.611199 5.890358 11.100867 3.406729 9.087073 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455154 1.437931 32 H 6.805462 6.152689 8.075677 7.531711 8.391818 33 H 5.793266 4.972641 6.892830 6.216997 7.073900 34 H 7.003609 6.440562 8.236062 7.761869 8.569055 35 H 6.184217 4.662887 7.124708 5.846264 6.978737 36 H 7.651218 6.349756 8.708949 7.585342 8.679118 37 H 6.461390 5.534665 7.555054 6.775423 7.690717 38 H 6.962331 5.267812 7.825234 6.357837 7.561275 39 H 8.745067 6.945650 9.631582 8.025274 9.311016 40 H 11.157974 10.231095 12.393767 11.563080 12.578286 41 H 11.162402 9.422337 12.094478 10.502123 11.793599 42 H 9.288462 8.601668 10.444497 9.837232 10.692690 43 H 2.915984 4.304276 4.246655 5.302429 5.276816 44 H 9.947487 8.449233 10.720972 9.341837 10.442995 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399557 3.328947 0.000000 34 H 9.947763 2.561962 1.782522 0.000000 35 H 8.227319 3.061646 4.270098 4.699877 0.000000 36 H 9.963713 2.502276 4.748156 4.521663 1.777465 37 H 9.003320 2.488039 4.909273 4.831445 1.774748 38 H 8.741789 4.038729 2.568322 3.507204 3.450932 39 H 10.468008 4.301443 4.513824 4.670691 3.444683 40 H 13.943325 4.520772 6.127507 4.696194 6.453156 41 H 12.943798 5.786133 6.577152 6.217228 5.484392 42 H 12.001776 4.678411 3.636343 2.534594 6.707245 43 H 6.618864 5.166484 4.632385 5.207293 5.932825 44 H 11.473923 6.864977 4.778355 5.186518 7.124874 45 H 4.587331 6.825704 5.997524 7.007500 6.639617 46 H 4.600625 5.592887 4.469233 5.940774 3.822539 47 H 2.674411 8.950983 7.787415 9.076055 8.139417 48 H 2.673186 8.068177 6.702754 8.301786 6.074643 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964119 4.801382 0.000000 39 H 3.096276 4.633119 2.389501 0.000000 40 H 4.974731 6.200480 5.988231 4.955803 0.000000 41 H 4.460775 6.230386 4.724365 2.501723 4.297704 42 H 6.205043 6.991433 4.582135 5.346081 4.212824 43 H 6.842647 5.654767 6.600764 8.272190 9.365780 44 H 7.148662 8.296916 3.767892 4.598415 6.605088 45 H 7.950888 6.661104 7.482281 9.248860 11.196936 46 H 5.533780 4.945432 4.346642 5.923814 9.469173 47 H 9.689186 8.460549 8.859449 10.691165 13.301580 48 H 7.840890 7.199175 6.450433 8.003917 11.903130 41 42 43 44 45 41 H 0.000000 42 H 6.127701 0.000000 43 H 10.431292 7.513821 0.000000 44 H 5.502438 4.168940 9.341242 0.000000 45 H 11.600568 9.311175 2.266894 10.393147 0.000000 46 H 8.400489 8.023711 4.774184 7.655940 4.295453 47 H 13.147598 11.272099 4.702554 11.668191 2.461197 48 H 10.446492 10.256961 6.322313 9.331631 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617346 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6312128284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2742 1910. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000736 -0.000003201 -0.000002037 2 9 0.000000526 -0.000002420 -0.000000113 3 9 -0.000000368 0.000001259 0.000000635 4 8 -0.000000273 0.000001435 0.000000622 5 7 -0.000000089 -0.000001118 0.000003128 6 7 0.000000055 -0.000000215 -0.000001463 7 7 -0.000000255 0.000000247 0.000003987 8 7 -0.000000101 -0.000001341 0.000005354 9 7 -0.000000614 0.000002681 -0.000001108 10 6 -0.000000048 0.000000014 0.000000307 11 6 0.000000240 -0.000000399 -0.000001554 12 6 0.000000275 -0.000001387 0.000001487 13 6 -0.000000165 0.000000316 0.000000313 14 6 -0.000000056 0.000001007 -0.000002724 15 6 0.000000403 -0.000001015 -0.000001702 16 6 0.000000260 -0.000000859 0.000000186 17 6 -0.000000408 0.000001918 0.000000720 18 6 0.000000381 -0.000001136 -0.000001676 19 6 0.000000021 -0.000000606 0.000000171 20 6 -0.000000538 0.000002242 0.000000728 21 6 0.000000298 -0.000001966 0.000003882 22 6 0.000000690 -0.000002719 -0.000001951 23 6 -0.000000156 0.000001003 0.000000681 24 6 0.000000206 -0.000000335 -0.000001571 25 6 -0.000000291 0.000000084 0.000005279 26 6 0.000000377 -0.000001051 -0.000002075 27 6 -0.000000180 0.000001333 -0.000001170 28 6 0.000000060 -0.000000382 -0.000001852 29 6 -0.000000431 0.000002068 -0.000000941 30 6 -0.000000198 0.000001266 -0.000001384 31 6 -0.000000187 0.000002185 -0.000001332 32 1 0.000000396 -0.000001451 -0.000001861 33 1 0.000000195 -0.000001428 0.000001619 34 1 0.000000453 -0.000002598 0.000001029 35 1 -0.000000277 0.000002004 -0.000002396 36 1 -0.000000160 0.000001480 -0.000002697 37 1 0.000000101 0.000000651 -0.000004043 38 1 -0.000000466 0.000001542 0.000001895 39 1 -0.000000661 0.000002922 0.000000849 40 1 0.000000348 -0.000001605 0.000000126 41 1 -0.000000786 0.000003488 0.000001014 42 1 0.000000398 -0.000003145 0.000003446 43 1 0.000000922 -0.000003751 -0.000002084 44 1 -0.000000631 0.000001053 0.000006245 45 1 0.000000654 -0.000002393 -0.000002408 46 1 -0.000000338 0.000001949 -0.000000782 47 1 0.000000358 -0.000000995 -0.000002192 48 1 -0.000000673 0.000003370 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000038 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 DE= -7.28D-12 DEPred=-1.43D-11 R= 5.11D-01 Trust test= 5.11D-01 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00241 0.00282 0.00456 0.00574 Eigenvalues --- 0.00829 0.00951 0.01351 0.01479 0.01489 Eigenvalues --- 0.01576 0.01842 0.01949 0.02092 0.02110 Eigenvalues --- 0.02148 0.02154 0.02185 0.02188 0.02194 Eigenvalues --- 0.02199 0.02211 0.02214 0.02234 0.02239 Eigenvalues --- 0.02272 0.02277 0.02285 0.02307 0.02475 Eigenvalues --- 0.02493 0.02527 0.02742 0.02811 0.04061 Eigenvalues --- 0.04876 0.05099 0.05273 0.05634 0.05667 Eigenvalues --- 0.05715 0.05832 0.06717 0.06925 0.07235 Eigenvalues --- 0.07787 0.08488 0.08616 0.09227 0.12266 Eigenvalues --- 0.13901 0.14697 0.15051 0.15927 0.15979 Eigenvalues --- 0.15995 0.16000 0.16004 0.16007 0.16014 Eigenvalues --- 0.16030 0.16038 0.16097 0.16315 0.17246 Eigenvalues --- 0.17640 0.19848 0.20194 0.20398 0.21986 Eigenvalues --- 0.22462 0.22742 0.23137 0.23737 0.24088 Eigenvalues --- 0.24286 0.24412 0.24894 0.24954 0.25054 Eigenvalues --- 0.25346 0.25967 0.26326 0.26856 0.27890 Eigenvalues --- 0.28332 0.28815 0.29652 0.30777 0.31464 Eigenvalues --- 0.32424 0.33583 0.34076 0.34124 0.34556 Eigenvalues --- 0.34574 0.34607 0.34890 0.34959 0.35217 Eigenvalues --- 0.35452 0.35483 0.35543 0.35616 0.35650 Eigenvalues --- 0.35704 0.35745 0.35930 0.36205 0.36468 Eigenvalues --- 0.37094 0.40209 0.40789 0.42030 0.42686 Eigenvalues --- 0.42800 0.43360 0.44294 0.45954 0.46238 Eigenvalues --- 0.46608 0.46876 0.47335 0.47547 0.47759 Eigenvalues --- 0.48249 0.49511 0.50310 0.50501 0.52282 Eigenvalues --- 0.52928 0.53349 0.55270 0.56531 0.60589 Eigenvalues --- 0.63442 0.65727 1.30211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.07075911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79352 0.20648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 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1.92106 -0.00000 -0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 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0.00000 0.00000 0.00000 2.07700 A74 2.10043 -0.00000 -0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 -0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 -0.00000 -0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 -0.00000 -0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13846 0.00000 -0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00611 -0.00000 -0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D5 -2.90048 -0.00000 -0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 -0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 -0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 -0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.995483D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550230 2.613110 2 9 0 -3.555634 -0.925037 1.740169 3 9 0 -6.938573 -0.986900 -1.491849 4 8 0 -0.783426 0.307259 -1.221414 5 7 0 -2.204344 2.004704 0.784756 6 7 0 1.569341 -1.036723 0.238610 7 7 0 -1.995091 2.742730 -0.324976 8 7 0 -3.830405 3.466186 0.764812 9 7 0 8.697218 0.779601 -1.731490 10 6 0 -1.506735 -0.179299 -0.116407 11 6 0 -0.867495 -1.537587 0.291267 12 6 0 -1.388213 0.834175 1.047330 13 6 0 -2.976246 -0.397458 -0.489804 14 6 0 -0.783600 -2.491050 -0.903343 15 6 0 0.498880 -1.349178 0.899721 16 6 0 -3.934662 -0.764736 0.452958 17 6 0 -3.420158 -0.237154 -1.803061 18 6 0 2.669322 -0.932469 1.066504 19 6 0 -5.270034 -0.968931 0.152507 20 6 0 -4.751863 -0.433006 -2.158321 21 6 0 -3.307286 2.438484 1.413039 22 6 0 2.416520 -1.173452 2.389562 23 6 0 -5.651668 -0.795631 -1.169307 24 6 0 3.974129 -0.574148 0.479264 25 6 0 -2.994004 3.608049 -0.292444 26 6 0 5.158283 -0.666318 1.223009 27 6 0 4.034614 -0.132232 -0.848700 28 6 0 6.375590 -0.316995 0.660447 29 6 0 5.247461 0.218103 -1.422665 30 6 0 6.421302 0.127380 -0.666619 31 6 0 7.681990 0.488642 -1.256364 32 1 0 -1.519275 -1.969131 1.058054 33 1 0 -0.343962 1.144543 1.132522 34 1 0 -1.719485 0.407379 1.993866 35 1 0 -0.125534 -2.073299 -1.665971 36 1 0 -1.773752 -2.651123 -1.336004 37 1 0 -0.383486 -3.455193 -0.582662 38 1 0 -1.026869 1.242000 -1.341426 39 1 0 -2.694955 0.040072 -2.559034 40 1 0 -5.980306 -1.249773 0.919867 41 1 0 -5.093324 -0.309581 -3.178860 42 1 0 -3.675414 1.985395 2.323068 43 1 0 3.095859 -1.143151 3.228502 44 1 0 -3.115496 4.364828 -1.054039 45 1 0 5.135502 -1.024626 2.246353 46 1 0 3.117820 -0.065043 -1.422308 47 1 0 7.289738 -0.391525 1.238415 48 1 0 5.291162 0.562264 -2.449864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741152 4.679107 0.000000 4 O 4.531041 4.239654 6.295540 0.000000 5 N 4.975627 3.364844 6.045292 2.987481 0.000000 6 N 2.561240 5.341584 8.682256 3.077900 4.877422 7 N 5.885767 4.489168 6.301567 2.864132 1.349064 8 N 7.045252 4.506624 5.880748 4.817468 2.186414 9 N 9.345175 12.848758 15.737087 9.506098 11.255062 10 C 3.802561 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114583 6.351437 2.387200 3.818182 12 C 3.569870 2.876207 6.369478 2.406368 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138203 6.363372 2.816328 5.007993 15 C 1.744520 4.162371 7.820906 2.981159 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282360 17 C 6.219733 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261306 9.942825 4.323535 5.697278 19 C 6.536941 2.337041 2.342702 4.862712 4.317488 20 C 7.373947 4.107466 2.352166 4.144186 4.592819 21 C 5.820470 3.388505 5.775628 4.225202 1.341412 22 C 1.715253 6.012491 10.130051 5.046911 5.833392 23 C 7.480775 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642666 11.096970 5.128696 6.702039 25 C 7.009196 4.999581 6.173472 4.079811 2.086778 26 C 4.698378 8.733083 12.401901 6.498228 7.844405 27 C 4.972926 8.058700 11.025196 4.852379 6.794061 28 C 6.073654 10.008233 13.503633 7.428500 8.889376 29 C 6.290334 9.423628 12.245663 6.034903 7.974588 30 C 6.755898 10.316950 13.431637 7.228295 8.946094 31 C 8.189581 11.715882 14.696719 8.467431 10.208046 32 H 2.789335 2.387923 6.069232 3.304451 4.041704 33 H 3.266285 3.868751 7.410754 2.536767 2.078903 34 H 3.217829 2.282792 6.429083 3.350262 2.061184 35 H 4.400574 4.968489 6.901311 2.509484 5.192073 36 H 4.818511 3.951875 5.428564 3.121842 5.134175 37 H 3.891684 4.675442 7.063162 3.837186 5.915727 38 H 5.159577 4.537282 6.319721 0.973349 2.547315 39 H 6.419045 4.489470 4.494647 2.348309 3.909144 40 H 6.954444 2.580191 2.608400 5.832409 4.986759 41 H 8.326224 5.190388 2.590311 4.773605 5.423318 42 H 5.678147 2.970645 5.834068 4.872688 2.128573 43 H 2.451378 6.819463 11.090355 6.079005 6.631217 44 H 7.964993 5.998665 6.591555 4.682994 3.127547 45 H 4.424013 8.706434 12.639576 6.988064 8.073812 46 H 4.904934 7.434772 10.098797 3.924116 6.122125 47 H 6.774503 10.870073 14.500126 8.468473 9.802311 48 H 7.116491 9.901224 12.364632 6.202801 8.290115 6 7 8 9 10 6 N 0.000000 7 N 5.225617 0.000000 8 N 7.050556 2.253753 0.000000 9 N 7.614917 10.961643 13.053375 0.000000 10 C 3.213014 2.969889 4.411978 10.375386 0.000000 11 C 2.488334 4.469042 5.834451 10.047121 1.555562 12 C 3.591853 2.427778 3.601611 10.461392 1.547727 13 C 4.647753 3.294027 4.151071 11.798178 1.531823 14 C 2.992567 5.403209 6.895971 10.063245 2.546838 15 C 1.296372 4.946057 6.476777 8.869482 2.534488 16 C 5.514886 4.082822 4.243680 12.912056 2.561590 17 C 5.450030 3.618737 4.525152 12.160169 2.551340 18 C 1.380664 6.099184 7.854020 6.862615 4.405223 19 C 6.840252 4.972893 4.702947 14.201793 3.854640 20 C 6.787294 4.587618 4.959585 13.510380 3.842477 21 C 6.102281 2.198889 1.322884 12.519906 3.526184 22 C 2.315815 6.493652 7.949222 7.761743 4.760268 23 C 7.360932 5.157853 5.022041 14.446035 4.320756 24 C 2.460670 6.876051 8.792986 5.387730 5.527260 25 C 6.532997 1.321992 1.355537 12.114274 4.072709 26 C 3.739886 8.073947 9.903739 4.831544 6.815694 27 C 2.842169 6.700525 8.798327 4.832249 5.589725 28 C 4.878113 8.966676 10.885113 3.509108 7.921712 29 C 4.226463 7.748111 9.886494 3.508771 6.890820 30 C 5.071104 8.820003 10.876310 2.595985 7.953022 31 C 6.475042 9.979694 12.061765 1.158054 9.283228 32 H 3.328726 4.933640 5.913543 10.941380 2.140798 33 H 3.036071 2.721163 4.204821 9.490979 2.159727 34 H 3.997840 3.302552 3.914442 11.069079 2.200615 35 H 2.752184 5.337382 7.093706 9.272770 2.810000 36 H 4.032612 5.492250 6.787099 11.025764 2.769229 37 H 3.215123 6.409205 7.848721 10.085260 3.494362 38 H 3.798605 2.054949 4.152475 9.742886 1.936758 39 H 5.212534 3.575637 4.906675 11.446105 2.725144 40 H 7.583315 5.776820 5.185208 15.052500 4.715148 41 H 7.523227 5.201952 5.603921 13.908999 4.717967 42 H 6.402001 3.226326 2.155210 13.075756 3.916645 43 H 3.358726 7.324278 8.676917 7.724877 5.770729 44 H 7.266043 2.101914 2.151016 12.363373 4.910840 45 H 4.092516 8.464636 10.136560 5.635982 7.100460 46 H 2.469940 5.935452 8.095116 5.651433 4.806760 47 H 5.842845 9.923497 11.779806 3.488964 8.902726 48 H 4.861749 7.896776 10.098014 3.487766 7.225395 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902282 3.059712 0.000000 15 C 1.507547 2.889626 3.861742 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840430 4.494160 17 C 3.548721 3.660775 1.395492 3.583431 4.888813 18 C 3.670999 4.425492 5.880541 4.269911 2.216366 19 C 4.441280 4.372692 2.449614 4.853838 5.829518 20 C 4.723228 4.816231 2.436807 4.643018 6.145022 21 C 4.797926 2.527923 3.431176 6.002909 5.394143 22 C 3.914102 4.506456 6.162373 4.777034 2.434717 23 C 5.056885 5.074130 2.788933 5.161711 6.512798 24 C 4.940130 5.573220 7.019831 5.312448 3.585360 25 C 5.598243 3.473894 4.010406 6.515987 6.180259 26 C 6.159322 6.718552 8.317245 6.569398 4.720258 27 C 5.225440 5.825455 7.025049 5.364905 4.127874 28 C 7.354483 7.858213 9.422653 7.643688 5.971463 29 C 6.588831 7.107221 8.299307 6.631961 5.513516 30 C 7.537653 8.026562 9.413852 7.669604 6.301485 31 C 8.921573 9.364559 10.722443 8.981615 7.721615 32 H 1.094993 2.806389 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721695 1.089874 2.897555 4.203640 3.033775 35 H 2.160619 4.172501 3.509754 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722376 38 H 3.227567 2.450111 2.685731 3.766532 3.750314 39 H 3.735348 3.917146 2.133604 3.577871 4.908521 40 H 5.159342 5.044443 3.426075 5.645407 6.479981 41 H 5.604231 5.735566 3.423560 5.339523 6.999167 42 H 4.942067 2.860788 3.752209 6.229838 5.529017 43 H 4.948850 5.364162 7.159073 5.825735 3.494277 44 H 6.457697 4.456991 4.797616 7.243170 7.037809 45 H 6.334151 6.888516 8.583726 6.863437 4.839113 46 H 4.581207 5.216516 6.173954 4.623410 3.728226 47 H 8.291622 8.766167 10.410437 8.612428 6.866408 48 H 7.060611 7.544425 8.550610 6.972603 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634544 6.767542 0.000000 19 C 1.383901 2.789585 7.991876 0.000000 20 C 2.756200 1.392123 8.106968 2.428094 0.000000 21 C 3.402349 4.185102 6.870462 4.129383 4.804880 22 C 6.652443 7.247175 1.368380 8.008080 8.521573 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911131 7.745841 1.475048 9.258357 9.117001 25 C 4.534502 4.153210 7.384870 5.130988 4.785571 26 C 9.126024 9.106642 2.508038 10.487484 10.473720 27 C 8.099614 7.516345 2.484433 9.395688 8.888630 28 C 10.322055 10.101086 3.778904 11.674912 11.479509 29 C 9.423127 8.687899 3.763851 10.700837 10.047468 30 C 10.454440 9.913562 4.266655 11.771159 11.286222 31 C 11.808444 11.139271 5.704569 13.109705 12.500546 32 H 2.766009 3.846957 4.314983 3.986052 4.811899 33 H 4.123140 4.470986 3.660357 5.449164 5.722578 34 H 2.941983 4.210031 4.681540 4.229803 5.209819 35 H 4.551006 3.774225 4.071747 5.567079 4.933142 36 H 3.380588 2.959061 5.335421 4.155649 3.803339 37 H 4.574048 4.589828 4.289933 5.531755 5.540670 38 H 3.962583 2.851111 4.918157 5.012434 4.165158 39 H 3.355098 1.083637 6.547199 3.873186 2.148312 40 H 2.153584 3.872220 8.656688 1.082682 3.413417 41 H 3.839240 2.167384 8.869598 3.400585 1.083204 42 H 3.335827 4.693594 7.095671 3.997774 5.204830 43 H 7.568030 8.282267 2.213721 8.915170 9.545099 44 H 5.408743 4.672482 8.125402 5.877650 5.188097 45 H 9.249416 9.498273 2.735432 10.614258 10.840256 46 H 7.331009 6.551317 2.673530 8.582141 7.912586 47 H 11.258037 11.134463 4.655150 12.619844 12.511582 48 H 9.762332 8.771802 4.633909 10.984341 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756484 8.826321 0.000000 24 C 7.935168 2.536641 9.768460 0.000000 25 C 2.091578 7.702576 5.217707 8.163406 0.000000 26 C 9.018966 3.022464 11.072259 1.401382 9.328805 27 C 8.101083 3.766790 9.714265 1.400870 7.981266 28 C 10.095402 4.404270 12.175058 2.421976 10.203101 29 C 9.281972 4.948103 10.949103 2.422059 8.982811 30 C 10.213305 5.202949 12.118632 2.791745 10.045051 31 C 11.475704 6.616684 13.395647 4.229676 11.164081 32 H 4.769704 4.230425 4.838896 5.697233 5.924830 33 H 3.245652 3.817527 6.102002 4.693246 3.888716 34 H 2.642699 4.445463 5.187963 5.972826 4.134719 35 H 6.321395 4.870227 5.693617 4.863818 6.510946 36 H 5.984402 5.798424 4.302194 6.375512 6.461831 37 H 6.875089 4.677659 5.930527 5.330752 7.535809 38 H 3.770802 5.622420 5.056711 5.623459 3.250872 39 H 4.680245 7.217230 3.372224 7.354264 4.237608 40 H 4.581648 8.524818 2.163075 9.987061 5.829762 41 H 5.641572 9.388895 2.141564 9.781134 5.299658 42 H 1.081186 6.862535 4.882251 8.274442 3.152496 43 H 7.558061 1.079927 9.796976 2.941672 8.488663 44 H 3.135929 8.551849 5.751156 8.775380 1.080509 45 H 9.163417 2.726816 11.317341 2.162018 9.695156 46 H 7.455791 4.031222 8.803504 2.146726 7.219598 47 H 10.969793 5.068018 13.169678 3.406306 11.139815 48 H 9.611219 5.890358 11.100866 3.406729 9.087092 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437931 32 H 6.805461 6.152690 8.075676 7.531711 8.391818 33 H 5.793281 4.972658 6.892846 6.217016 7.073918 34 H 7.003623 6.440576 8.236077 7.761884 8.569071 35 H 6.184215 4.662886 7.124706 5.846263 6.978735 36 H 7.651215 6.349755 8.708946 7.585341 8.679116 37 H 6.461383 5.534660 7.555046 6.775417 7.690710 38 H 6.962335 5.267818 7.825239 6.357845 7.561283 39 H 8.745065 6.945648 9.631580 8.025272 9.311014 40 H 11.157978 10.231098 12.393771 11.563082 12.578289 41 H 11.162399 9.422333 12.094475 10.502119 11.793596 42 H 9.288482 8.601685 10.444519 9.837252 10.692713 43 H 2.915984 4.304276 4.246655 5.302429 5.276816 44 H 9.947501 8.449247 10.720990 9.341855 10.443015 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399577 3.328945 0.000000 34 H 9.947780 2.561958 1.782522 0.000000 35 H 8.227317 3.061646 4.270103 4.699878 0.000000 36 H 9.963710 2.502275 4.748157 4.521660 1.777465 37 H 9.003311 2.488040 4.909276 4.831444 1.774747 38 H 8.741797 4.038729 2.568322 3.507204 3.450934 39 H 10.468006 4.301446 4.513824 4.670690 3.444680 40 H 13.943328 4.520772 6.127507 4.696193 6.453148 41 H 12.943794 5.786136 6.577153 6.217228 5.484385 42 H 12.001801 4.678405 3.636345 2.534594 6.707241 43 H 6.618864 5.166484 4.632391 5.207303 5.932826 44 H 11.473947 6.864976 4.778355 5.186518 7.124873 45 H 4.587331 6.825702 5.997537 7.007513 6.639616 46 H 4.600625 5.592888 4.469250 5.940787 3.822539 47 H 2.674411 8.950982 7.787432 9.076070 8.139415 48 H 2.673186 8.068178 6.702773 8.301800 6.074641 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964123 4.801384 0.000000 39 H 3.096279 4.633120 2.389500 0.000000 40 H 4.974720 6.200473 5.988231 4.955803 0.000000 41 H 4.460773 6.230384 4.724365 2.501723 4.297704 42 H 6.205032 6.991427 4.582133 5.346074 4.212816 43 H 6.842646 5.654765 6.600764 8.272189 9.365786 44 H 7.148660 8.296915 3.767891 4.598411 6.605088 45 H 7.950885 6.661098 7.482284 9.248858 11.196940 46 H 5.533781 4.945429 4.346649 5.923811 9.469175 47 H 9.689182 8.460541 8.859455 10.691163 13.301584 48 H 7.840889 7.199169 6.450441 8.003915 11.903132 41 42 43 44 45 41 H 0.000000 42 H 6.127692 0.000000 43 H 10.431292 7.513837 0.000000 44 H 5.502434 4.168940 9.341248 0.000000 45 H 11.600566 9.311195 2.266894 10.393160 0.000000 46 H 8.400486 8.023725 4.774185 7.655952 4.295454 47 H 13.147595 11.272124 4.702553 11.668210 2.461196 48 H 10.446487 10.256981 6.322313 9.331651 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6309240050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2762 1500. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2975. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2286 1739. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000801 -0.000003137 -0.000001948 2 9 0.000000496 -0.000002402 -0.000000144 3 9 -0.000000349 0.000001301 0.000000661 4 8 -0.000000360 0.000001420 0.000000676 5 7 -0.000000100 -0.000001087 0.000003106 6 7 0.000000151 -0.000000191 -0.000001594 7 7 -0.000000388 -0.000000008 0.000004041 8 7 -0.000000121 -0.000001156 0.000005456 9 7 -0.000000493 0.000002802 -0.000001137 10 6 -0.000000077 -0.000000010 0.000000301 11 6 0.000000131 -0.000000426 -0.000001567 12 6 0.000000155 -0.000001331 0.000001478 13 6 -0.000000177 0.000000314 0.000000385 14 6 -0.000000044 0.000001015 -0.000002747 15 6 0.000000316 -0.000001148 -0.000001705 16 6 0.000000274 -0.000000834 0.000000069 17 6 -0.000000370 0.000001900 0.000000799 18 6 0.000000375 -0.000001094 -0.000001645 19 6 0.000000119 -0.000000589 0.000000297 20 6 -0.000000459 0.000002278 0.000000748 21 6 0.000000428 -0.000002123 0.000003911 22 6 0.000000691 -0.000002802 -0.000001970 23 6 -0.000000269 0.000000960 0.000000611 24 6 0.000000171 -0.000000319 -0.000001623 25 6 -0.000000281 0.000000195 0.000005188 26 6 0.000000324 -0.000001124 -0.000002015 27 6 -0.000000212 0.000001272 -0.000001069 28 6 0.000000188 -0.000000333 -0.000001841 29 6 -0.000000425 0.000002097 -0.000000999 30 6 -0.000000169 0.000001293 -0.000001365 31 6 -0.000000322 0.000002060 -0.000001288 32 1 0.000000437 -0.000001421 -0.000001931 33 1 0.000000204 -0.000001450 0.000001601 34 1 0.000000495 -0.000002584 0.000001005 35 1 -0.000000266 0.000002007 -0.000002397 36 1 -0.000000124 0.000001478 -0.000002679 37 1 0.000000117 0.000000654 -0.000004019 38 1 -0.000000417 0.000001535 0.000001864 39 1 -0.000000671 0.000002880 0.000000832 40 1 0.000000316 -0.000001583 0.000000097 41 1 -0.000000805 0.000003478 0.000001005 42 1 0.000000453 -0.000003095 0.000003448 43 1 0.000000891 -0.000003732 -0.000002093 44 1 -0.000000613 0.000001060 0.000006214 45 1 0.000000646 -0.000002359 -0.000002469 46 1 -0.000000356 0.000001933 -0.000000768 47 1 0.000000345 -0.000000960 -0.000002228 48 1 -0.000000658 0.000003366 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000075 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 80 DE= -1.68D-11 DEPred=-3.00D-12 R= 5.62D+00 Trust test= 5.62D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00234 0.00368 0.00452 0.00603 Eigenvalues --- 0.00864 0.00941 0.01286 0.01475 0.01489 Eigenvalues --- 0.01577 0.01843 0.01946 0.02094 0.02113 Eigenvalues --- 0.02149 0.02155 0.02186 0.02189 0.02195 Eigenvalues --- 0.02199 0.02211 0.02216 0.02234 0.02240 Eigenvalues --- 0.02273 0.02279 0.02286 0.02308 0.02463 Eigenvalues --- 0.02487 0.02510 0.02785 0.02806 0.04061 Eigenvalues --- 0.04877 0.05083 0.05277 0.05636 0.05687 Eigenvalues --- 0.05716 0.05814 0.06720 0.06965 0.07002 Eigenvalues --- 0.07764 0.08418 0.08695 0.09233 0.12172 Eigenvalues --- 0.14096 0.14986 0.15059 0.15933 0.15971 Eigenvalues --- 0.15995 0.16000 0.16004 0.16007 0.16014 Eigenvalues --- 0.16023 0.16038 0.16094 0.16300 0.17266 Eigenvalues --- 0.17630 0.19874 0.20340 0.20803 0.21988 Eigenvalues --- 0.22463 0.22749 0.23094 0.23704 0.24081 Eigenvalues --- 0.24268 0.24492 0.24907 0.24979 0.25058 Eigenvalues --- 0.25335 0.25953 0.26315 0.26873 0.27912 Eigenvalues --- 0.28325 0.28823 0.29682 0.30901 0.31479 Eigenvalues --- 0.32501 0.33579 0.34070 0.34204 0.34556 Eigenvalues --- 0.34573 0.34640 0.34871 0.34950 0.35133 Eigenvalues --- 0.35448 0.35483 0.35524 0.35608 0.35671 Eigenvalues --- 0.35700 0.35749 0.35928 0.36207 0.36475 Eigenvalues --- 0.37013 0.40159 0.40445 0.42053 0.42517 Eigenvalues --- 0.42908 0.43428 0.44264 0.45883 0.46178 Eigenvalues --- 0.46624 0.46821 0.47298 0.47512 0.47718 Eigenvalues --- 0.48267 0.49492 0.49942 0.50408 0.52347 Eigenvalues --- 0.52930 0.53310 0.55293 0.56530 0.60463 Eigenvalues --- 0.63426 0.65693 1.30179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.10734300D-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= 1.28611833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 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-0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.088674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758149 -1.550266 2.613092 2 9 0 -3.555627 -0.925028 1.740170 3 9 0 -6.938588 -0.986865 -1.491826 4 8 0 -0.783430 0.307247 -1.221431 5 7 0 -2.204321 2.004694 0.784760 6 7 0 1.569337 -1.036739 0.238599 7 7 0 -1.995081 2.742719 -0.324974 8 7 0 -3.830367 3.466194 0.764848 9 7 0 8.697208 0.779645 -1.731465 10 6 0 -1.506734 -0.179310 -0.116421 11 6 0 -0.867499 -1.537603 0.291244 12 6 0 -1.388194 0.834159 1.047319 13 6 0 -2.976249 -0.397458 -0.489808 14 6 0 -0.783604 -2.491057 -0.903374 15 6 0 0.498875 -1.349202 0.899703 16 6 0 -3.934663 -0.764726 0.452961 17 6 0 -3.420168 -0.237152 -1.803062 18 6 0 2.669314 -0.932484 1.066497 19 6 0 -5.270038 -0.968909 0.152519 20 6 0 -4.751876 -0.432993 -2.158313 21 6 0 -3.307247 2.438485 1.413063 22 6 0 2.416508 -1.173479 2.389553 23 6 0 -5.651679 -0.795608 -1.169293 24 6 0 3.974122 -0.574153 0.479265 25 6 0 -2.993984 3.608050 -0.292423 26 6 0 5.158263 -0.666240 1.223039 27 6 0 4.034619 -0.132306 -0.848722 28 6 0 6.375571 -0.316906 0.660482 29 6 0 5.247466 0.218038 -1.422682 30 6 0 6.421294 0.127397 -0.666607 31 6 0 7.681981 0.488673 -1.256345 32 1 0 -1.519282 -1.969151 1.058025 33 1 0 -0.343941 1.144520 1.132500 34 1 0 -1.719457 0.407362 1.993858 35 1 0 -0.125531 -2.073303 -1.665994 36 1 0 -1.773754 -2.651121 -1.336041 37 1 0 -0.383497 -3.455205 -0.582698 38 1 0 -1.026871 1.241990 -1.341440 39 1 0 -2.694967 0.040065 -2.559040 40 1 0 -5.980309 -1.249743 0.919883 41 1 0 -5.093343 -0.309567 -3.178851 42 1 0 -3.675362 1.985399 2.323099 43 1 0 3.095843 -1.143183 3.228497 44 1 0 -3.115481 4.364831 -1.054014 45 1 0 5.135475 -1.024486 2.246404 46 1 0 3.117834 -0.065180 -1.422352 47 1 0 7.289709 -0.391370 1.238473 48 1 0 5.291175 0.562144 -2.449899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445400 0.000000 3 F 8.741141 4.679107 0.000000 4 O 4.531047 4.239653 6.295539 0.000000 5 N 4.975617 3.364834 6.045292 2.987483 0.000000 6 N 2.561240 5.341577 8.682260 3.077905 4.877407 7 N 5.885765 4.489153 6.301556 2.864133 1.349064 8 N 7.045236 4.506613 5.880761 4.817476 2.186414 9 N 9.345176 12.848741 15.737094 9.506093 11.255020 10 C 3.802559 2.863736 5.661177 1.407464 2.463458 11 C 2.834409 3.114589 6.351438 2.387200 3.818183 12 C 3.569862 2.876203 6.369479 2.406367 1.450914 13 C 4.990259 2.363643 4.129355 2.416678 2.826787 14 C 3.953179 4.138222 6.363388 2.816322 5.007994 15 C 1.744520 4.162367 7.820905 2.981165 4.309188 16 C 5.225488 1.351396 3.585403 3.725987 3.282355 17 C 6.219728 3.611926 3.610848 2.754460 3.633315 18 C 2.534987 6.261292 9.942824 4.323540 5.697254 19 C 6.536928 2.337041 2.342702 4.862711 4.317483 20 C 7.373940 4.107466 2.352166 4.144185 4.592824 21 C 5.820451 3.388497 5.775642 4.225208 1.341412 22 C 1.715252 6.012472 10.130042 5.046916 5.833369 23 C 7.480765 3.588196 1.340426 4.991878 4.852246 24 C 3.981017 7.642651 11.096971 5.128697 6.702010 25 C 7.009190 4.999567 6.173468 4.079816 2.086778 26 C 4.698378 8.733057 12.401900 6.498218 7.844337 27 C 4.972928 8.058698 11.025204 4.852393 6.794071 28 C 6.073655 10.008208 13.503633 7.428490 8.889309 29 C 6.290336 9.423623 12.245672 6.034912 7.974589 30 C 6.755900 10.316934 13.431642 7.228293 8.946057 31 C 8.189583 11.715865 14.696725 8.467428 10.208007 32 H 2.789336 2.387931 6.069226 3.304450 4.041707 33 H 3.266286 3.868749 7.410753 2.536764 2.078902 34 H 3.217808 2.282792 6.429089 3.350261 2.061184 35 H 4.400573 4.968506 6.901336 2.509480 5.192073 36 H 4.818513 3.951903 5.428585 3.121829 5.134179 37 H 3.891686 4.675459 7.063175 3.837183 5.915727 38 H 5.159584 4.537278 6.319716 0.973349 2.547318 39 H 6.419043 4.489470 4.494647 2.348309 3.909155 40 H 6.954429 2.580192 2.608399 5.832408 4.986752 41 H 8.326217 5.190387 2.590312 4.773604 5.423326 42 H 5.678119 2.970644 5.834094 4.872695 2.128573 43 H 2.451377 6.819440 11.090342 6.079011 6.631193 44 H 7.964989 5.998650 6.591546 4.682998 3.127547 45 H 4.424013 8.706402 12.639572 6.988050 8.073719 46 H 4.904936 7.434781 10.098810 3.924148 6.122177 47 H 6.774502 10.870042 14.500124 8.468458 9.802223 48 H 7.116493 9.901226 12.364645 6.202817 8.290141 6 7 8 9 10 6 N 0.000000 7 N 5.225610 0.000000 8 N 7.050542 2.253753 0.000000 9 N 7.614917 10.961612 13.053324 0.000000 10 C 3.213011 2.969887 4.411984 10.375375 0.000000 11 C 2.488334 4.469041 5.834455 10.047120 1.555562 12 C 3.591835 2.427778 3.601611 10.461356 1.547728 13 C 4.647753 3.294021 4.151082 11.798173 1.531822 14 C 2.992569 5.403206 6.895982 10.063252 2.546839 15 C 1.296372 4.946057 6.476771 8.869482 2.534487 16 C 5.514884 4.082809 4.243681 12.912047 2.561590 17 C 5.450034 3.618736 4.525174 12.160173 2.551339 18 C 1.380664 6.099172 7.853994 6.862616 4.405218 19 C 6.840252 4.972879 4.702950 14.201789 3.854640 20 C 6.787299 4.587614 4.959608 13.510388 3.842477 21 C 6.102263 2.198889 1.322885 12.519855 3.526190 22 C 2.315815 6.493641 7.949193 7.761745 4.760263 23 C 7.360935 5.157843 5.022054 14.446038 4.320756 24 C 2.460670 6.876033 8.792952 5.387731 5.527253 25 C 6.532989 1.321992 1.355537 12.114235 4.072711 26 C 3.739891 8.073889 9.903657 4.831543 6.815677 27 C 2.842162 6.700550 8.798342 4.832249 5.589729 28 C 4.878117 8.966618 10.885031 3.509108 7.921694 29 C 4.226458 7.748126 9.886498 3.508771 6.890821 30 C 5.071104 8.819977 10.876267 2.595985 7.953012 31 C 6.475042 9.979665 12.061717 1.158054 9.283217 32 H 3.328726 4.933639 5.913547 10.941381 2.140798 33 H 3.036048 2.721164 4.204819 9.490933 2.159726 34 H 3.997815 3.302551 3.914442 11.069036 2.200616 35 H 2.752184 5.337380 7.093718 9.272773 2.810002 36 H 4.032613 5.492245 6.787115 11.025768 2.769228 37 H 3.215130 6.409203 7.848729 10.085278 3.494362 38 H 3.798608 2.054951 4.152484 9.742874 1.936758 39 H 5.212540 3.575644 4.906702 11.446113 2.725144 40 H 7.583315 5.776804 5.185204 15.052494 4.715148 41 H 7.523234 5.201951 5.603948 13.909012 4.717966 42 H 6.401978 3.226325 2.155210 13.075697 3.916653 43 H 3.358726 7.324268 8.676883 7.724882 5.770723 44 H 7.266039 2.101914 2.151016 12.363338 4.910841 45 H 4.092527 8.464553 10.136446 5.635980 7.100437 46 H 2.469925 5.935523 8.095180 5.651434 4.806778 47 H 5.842851 9.923417 11.779695 3.488964 8.902703 48 H 4.861742 7.896819 10.098051 3.487767 7.225403 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902281 3.059720 0.000000 15 C 1.507547 2.889617 3.861741 2.489914 0.000000 16 C 3.167172 3.064995 1.393648 3.840447 4.494157 17 C 3.548718 3.660778 1.395492 3.583433 4.888813 18 C 3.670999 4.425468 5.880537 4.269916 2.216366 19 C 4.441284 4.372691 2.449614 4.853857 5.829516 20 C 4.723227 4.816234 2.436807 4.643026 6.145022 21 C 4.797929 2.527923 3.431188 6.002919 5.394134 22 C 3.914101 4.506435 6.162365 4.777038 2.434717 23 C 5.056886 5.074131 2.788933 5.161726 6.512797 24 C 4.940130 5.573191 7.019827 5.312454 3.585361 25 C 5.598245 3.473894 4.010407 6.515991 6.180257 26 C 6.159329 6.718496 8.317234 6.569427 4.720263 27 C 5.225433 5.825456 7.025055 5.364883 4.127870 28 C 7.354489 7.858157 9.422642 7.643714 5.971467 29 C 6.588825 7.107214 8.299311 6.631944 5.513513 30 C 7.537653 8.026529 9.413848 7.669610 6.301486 31 C 8.921572 9.364524 10.722438 8.981621 7.721616 32 H 1.094993 2.806394 2.643626 2.158864 2.117159 33 H 2.859303 1.092724 3.455231 4.189930 2.642572 34 H 2.721694 1.089874 2.897560 4.203642 3.033758 35 H 2.160619 4.172496 3.509768 1.090490 2.738067 36 H 2.170086 4.239839 2.690930 1.092345 3.443600 37 H 2.162227 4.697341 4.010088 1.092016 2.722377 38 H 3.227567 2.450112 2.685729 3.766526 3.750320 39 H 3.735343 3.917150 2.133604 3.577865 4.908522 40 H 5.159348 5.044442 3.426075 5.645429 6.479978 41 H 5.604229 5.735569 3.423560 5.339527 6.999168 42 H 4.942072 2.860787 3.752227 6.229852 5.529003 43 H 4.948849 5.364141 7.159063 5.825738 3.494276 44 H 6.457698 4.456991 4.797615 7.243172 7.037809 45 H 6.334165 6.888442 8.583711 6.863485 4.839123 46 H 4.581192 5.216548 6.173969 4.623358 3.728217 47 H 8.291631 8.766097 10.410422 8.612466 6.866413 48 H 7.060600 7.544435 8.550619 6.972569 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634536 6.767543 0.000000 19 C 1.383901 2.789585 7.991870 0.000000 20 C 2.756200 1.392123 8.106970 2.428094 0.000000 21 C 3.402353 4.185122 6.870431 4.129389 4.804901 22 C 6.652430 7.247172 1.368381 8.008067 8.521568 23 C 2.362373 2.386038 8.617216 1.386676 1.385386 24 C 7.911124 7.745844 1.475048 9.258352 9.117005 25 C 4.534494 4.153220 7.384853 5.130979 4.785578 26 C 9.126008 9.106639 2.508039 10.487473 10.473720 27 C 8.099616 7.516356 2.484433 9.395692 8.888641 28 C 10.322040 10.101084 3.778905 11.674901 11.479510 29 C 9.423128 8.687908 3.763852 10.700840 10.047479 30 C 10.454432 9.913566 4.266656 11.771155 11.286229 31 C 11.808436 11.139274 5.704570 13.109700 12.500553 32 H 2.766009 3.846947 4.314984 3.986050 4.811889 33 H 4.123139 4.470986 3.660329 5.449163 5.722578 34 H 2.941987 4.210037 4.681506 4.229807 5.209825 35 H 4.551026 3.774238 4.071748 5.567102 4.933160 36 H 3.380612 2.959059 5.335424 4.155676 3.803345 37 H 4.574062 4.589827 4.289944 5.531771 5.540673 38 H 3.962579 2.851110 4.918158 5.012430 4.165155 39 H 3.355098 1.083637 6.547204 3.873186 2.148312 40 H 2.153584 3.872220 8.656681 1.082682 3.413417 41 H 3.839240 2.167384 8.869602 3.400585 1.083204 42 H 3.335842 4.693619 7.095633 3.997792 5.204859 43 H 7.568014 8.282262 2.213722 8.915154 9.545092 44 H 5.408732 4.672490 8.125390 5.877638 5.188100 45 H 9.249395 9.498268 2.735434 10.614242 10.840255 46 H 7.331021 6.551334 2.673529 8.582152 7.912602 47 H 11.258016 11.134459 4.655151 12.619829 12.511581 48 H 9.762339 8.771817 4.633909 10.984349 10.096445 21 22 23 24 25 21 C 0.000000 22 C 6.838214 0.000000 23 C 4.756499 8.826313 0.000000 24 C 7.935130 2.536642 9.768461 0.000000 25 C 2.091578 7.702560 5.217704 8.163383 0.000000 26 C 9.018885 3.022461 11.072255 1.401382 9.328736 27 C 8.101089 3.766795 9.714273 1.400870 7.981290 28 C 10.095321 4.404268 12.175055 2.421977 10.203032 29 C 9.281969 4.948108 10.949111 2.422059 8.982826 30 C 10.213259 5.202952 12.118634 2.791746 10.045019 31 C 11.475654 6.616686 13.395650 4.229676 11.164045 32 H 4.769709 4.230426 4.838890 5.697234 5.924831 33 H 3.245650 3.817509 6.102002 4.693210 3.888716 34 H 2.642699 4.445429 5.187969 5.972789 4.134719 35 H 6.321404 4.870226 5.693640 4.863819 6.510952 36 H 5.984418 5.798428 4.302213 6.375516 6.461835 37 H 6.875097 4.677668 5.930539 5.330766 7.535812 38 H 3.770809 5.622424 5.056707 5.623457 3.250878 39 H 4.680268 7.217231 3.372224 7.354271 4.237626 40 H 4.581649 8.524803 2.163075 9.987054 5.829748 41 H 5.641596 9.388893 2.141564 9.781142 5.299669 42 H 1.081185 6.862492 4.882277 8.274396 3.152496 43 H 7.558022 1.079927 9.796964 2.941674 8.488644 44 H 3.135930 8.551837 5.751149 8.775362 1.080509 45 H 9.163306 2.726807 11.317335 2.162018 9.695058 46 H 7.455842 4.031229 8.803517 2.146725 7.219673 47 H 10.969687 5.068014 13.169672 3.406306 11.139719 48 H 9.611243 5.890364 11.100878 3.406729 9.087140 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455584 2.455154 1.437930 32 H 6.805470 6.152683 8.075683 7.531705 8.391819 33 H 5.793212 4.972657 6.892779 6.217005 7.073876 34 H 7.003558 6.440566 8.236014 7.761868 8.569030 35 H 6.184240 4.662858 7.124728 5.846241 6.978737 36 H 7.651242 6.349732 8.708969 7.585321 8.679119 37 H 6.461433 5.534634 7.555092 6.775398 7.690725 38 H 6.962311 5.267840 7.825215 6.357859 7.561274 39 H 8.745068 6.945662 9.631583 8.025286 9.311022 40 H 11.157964 10.231100 12.393757 11.563084 12.578283 41 H 11.162405 9.422347 12.094483 10.502134 11.793607 42 H 9.288394 8.601682 10.444431 9.837240 10.692660 43 H 2.915976 4.304287 4.246651 5.302440 5.276821 44 H 9.947436 8.449279 10.720924 9.341878 10.442988 45 H 1.084498 3.404067 2.133929 3.875383 3.386119 46 H 3.394513 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399533 3.328953 0.000000 34 H 9.947737 2.561965 1.782522 0.000000 35 H 8.227319 3.061646 4.270089 4.699874 0.000000 36 H 9.963713 2.502277 4.748152 4.521668 1.777465 37 H 9.003328 2.488038 4.909271 4.831444 1.774748 38 H 8.741787 4.038729 2.568321 3.507205 3.450930 39 H 10.468014 4.301435 4.513824 4.670696 3.444685 40 H 13.943322 4.520773 6.127507 4.696197 6.453173 41 H 12.943807 5.786126 6.577153 6.217234 5.484402 42 H 12.001744 4.678414 3.636340 2.534593 6.707252 43 H 6.618869 5.166483 4.632375 5.207268 5.932825 44 H 11.473915 6.864976 4.778355 5.186518 7.124879 45 H 4.587330 6.825719 5.997447 7.007430 6.639658 46 H 4.600625 5.592873 4.469288 5.940806 3.822477 47 H 2.674411 8.950993 7.787349 9.075993 8.139447 48 H 2.673186 8.068167 6.702782 8.301801 6.074602 36 37 38 39 40 36 H 0.000000 37 H 1.773948 0.000000 38 H 3.964110 4.801380 0.000000 39 H 3.096262 4.633112 2.389501 0.000000 40 H 4.974752 6.200493 5.988227 4.955803 0.000000 41 H 4.460773 6.230385 4.724363 2.501723 4.297704 42 H 6.205057 6.991437 4.582140 5.346100 4.212830 43 H 6.842649 5.654773 6.600768 8.272190 9.365766 44 H 7.148661 8.296917 3.767896 4.598428 6.605070 45 H 7.950930 6.661176 7.482249 9.248858 11.196922 46 H 5.533730 4.945362 4.346702 5.923832 9.469184 47 H 9.689218 8.460605 8.859419 10.691164 13.301566 48 H 7.840852 7.199127 6.450471 8.003933 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127723 0.000000 43 H 10.431289 7.513786 0.000000 44 H 5.502442 4.168940 9.341234 0.000000 45 H 11.600570 9.311077 2.266870 10.393064 0.000000 46 H 8.400502 8.023764 4.774199 7.656036 4.295453 47 H 13.147601 11.272011 4.702545 11.668115 2.461195 48 H 10.446505 10.256996 6.322326 9.331709 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617346 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6317233612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 0.000000 0.000003 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2946. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000666 -0.000003185 -0.000001990 2 9 0.000000567 -0.000002454 -0.000000093 3 9 -0.000000380 0.000001251 0.000000617 4 8 -0.000000196 0.000001430 0.000000543 5 7 -0.000000026 -0.000001304 0.000003016 6 7 -0.000000138 -0.000000291 -0.000001337 7 7 -0.000000351 0.000000448 0.000003881 8 7 -0.000000105 -0.000001360 0.000005196 9 7 -0.000000674 0.000002633 -0.000001091 10 6 0.000000023 0.000000125 0.000000329 11 6 0.000000387 -0.000000508 -0.000001465 12 6 0.000000355 -0.000001453 0.000001448 13 6 -0.000000097 0.000000308 0.000000457 14 6 -0.000000071 0.000001052 -0.000002664 15 6 0.000000498 -0.000000908 -0.000001919 16 6 0.000000286 -0.000000848 0.000000287 17 6 -0.000000569 0.000001931 0.000000476 18 6 0.000000473 -0.000001071 -0.000001655 19 6 -0.000000172 -0.000000608 -0.000000002 20 6 -0.000000544 0.000002225 0.000000722 21 6 0.000000167 -0.000001744 0.000003997 22 6 0.000000678 -0.000002722 -0.000001990 23 6 -0.000000039 0.000001010 0.000000791 24 6 0.000000162 -0.000000364 -0.000001556 25 6 -0.000000147 -0.000000002 0.000005349 26 6 0.000000394 -0.000001047 -0.000002103 27 6 -0.000000139 0.000001395 -0.000001199 28 6 0.000000086 -0.000000379 -0.000001991 29 6 -0.000000423 0.000002083 -0.000000898 30 6 -0.000000275 0.000001203 -0.000001298 31 6 -0.000000109 0.000002263 -0.000001366 32 1 0.000000345 -0.000001483 -0.000001820 33 1 0.000000198 -0.000001417 0.000001641 34 1 0.000000405 -0.000002607 0.000001078 35 1 -0.000000284 0.000001991 -0.000002408 36 1 -0.000000193 0.000001475 -0.000002723 37 1 0.000000084 0.000000657 -0.000004058 38 1 -0.000000482 0.000001543 0.000001928 39 1 -0.000000650 0.000002942 0.000000861 40 1 0.000000392 -0.000001609 0.000000158 41 1 -0.000000764 0.000003483 0.000001047 42 1 0.000000352 -0.000003211 0.000003500 43 1 0.000000974 -0.000003764 -0.000002066 44 1 -0.000000653 0.000001010 0.000006296 45 1 0.000000655 -0.000002452 -0.000002364 46 1 -0.000000330 0.000001973 -0.000000792 47 1 0.000000348 -0.000001027 -0.000002179 48 1 -0.000000682 0.000003388 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006296 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000075 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 81 DE= 2.46D-11 DEPred=-3.09D-11 R=-7.95D-01 Trust test=-7.95D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00128 0.00258 0.00317 0.00467 0.00584 Eigenvalues --- 0.00847 0.00945 0.01307 0.01471 0.01490 Eigenvalues --- 0.01582 0.01843 0.01960 0.02094 0.02114 Eigenvalues --- 0.02149 0.02155 0.02186 0.02190 0.02195 Eigenvalues --- 0.02199 0.02211 0.02219 0.02235 0.02240 Eigenvalues --- 0.02273 0.02278 0.02287 0.02307 0.02457 Eigenvalues --- 0.02494 0.02510 0.02795 0.02842 0.04061 Eigenvalues --- 0.04889 0.05102 0.05278 0.05635 0.05691 Eigenvalues --- 0.05716 0.05828 0.06728 0.06956 0.07171 Eigenvalues --- 0.07788 0.08458 0.08709 0.09238 0.12247 Eigenvalues --- 0.14284 0.15057 0.15134 0.15933 0.15980 Eigenvalues --- 0.15996 0.16000 0.16005 0.16008 0.16014 Eigenvalues --- 0.16023 0.16042 0.16097 0.16308 0.17256 Eigenvalues --- 0.17597 0.20058 0.20382 0.20983 0.21984 Eigenvalues --- 0.22476 0.22744 0.23132 0.23735 0.24079 Eigenvalues --- 0.24278 0.24458 0.24903 0.24980 0.25084 Eigenvalues --- 0.25330 0.25961 0.26326 0.26852 0.27891 Eigenvalues --- 0.28475 0.28835 0.29728 0.30868 0.31618 Eigenvalues --- 0.32515 0.33658 0.34087 0.34215 0.34559 Eigenvalues --- 0.34575 0.34629 0.34899 0.34968 0.35161 Eigenvalues --- 0.35454 0.35483 0.35533 0.35612 0.35675 Eigenvalues --- 0.35705 0.35754 0.35938 0.36216 0.36478 Eigenvalues --- 0.37088 0.40189 0.40577 0.42048 0.42605 Eigenvalues --- 0.42993 0.43461 0.44386 0.45925 0.46178 Eigenvalues --- 0.46648 0.46832 0.47299 0.47516 0.47706 Eigenvalues --- 0.48285 0.49465 0.50130 0.50523 0.52313 Eigenvalues --- 0.52933 0.53343 0.55304 0.56530 0.60556 Eigenvalues --- 0.63584 0.65766 1.30209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.62377216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27942006D-03 Quartic linear search produced a step of -0.75652. Iteration 1 RMS(Cart)= 0.00005133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61520 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 -0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-7.827032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758153 -1.550238 2.613106 2 9 0 -3.555632 -0.925021 1.740173 3 9 0 -6.938584 -0.986887 -1.491832 4 8 0 -0.783428 0.307238 -1.221430 5 7 0 -2.204328 2.004699 0.784742 6 7 0 1.569337 -1.036738 0.238606 7 7 0 -1.995086 2.742714 -0.324999 8 7 0 -3.830365 3.466208 0.764822 9 7 0 8.697208 0.779644 -1.731469 10 6 0 -1.506735 -0.179311 -0.116418 11 6 0 -0.867499 -1.537600 0.291260 12 6 0 -1.388201 0.834167 1.047314 13 6 0 -2.976248 -0.397465 -0.489807 14 6 0 -0.783606 -2.491067 -0.903347 15 6 0 0.498876 -1.349192 0.899715 16 6 0 -3.934663 -0.764728 0.452962 17 6 0 -3.420164 -0.237170 -1.803063 18 6 0 2.669316 -0.932477 1.066502 19 6 0 -5.270037 -0.968917 0.152518 20 6 0 -4.751871 -0.433016 -2.158317 21 6 0 -3.307249 2.438503 1.413045 22 6 0 2.416512 -1.173456 2.389560 23 6 0 -5.651675 -0.795625 -1.169296 24 6 0 3.974123 -0.574150 0.479266 25 6 0 -2.993984 3.608051 -0.292452 26 6 0 5.158277 -0.666334 1.223007 27 6 0 4.034606 -0.132210 -0.848690 28 6 0 6.375584 -0.316999 0.660450 29 6 0 5.247452 0.218135 -1.422651 30 6 0 6.421294 0.127400 -0.666608 31 6 0 7.681981 0.488674 -1.256347 32 1 0 -1.519280 -1.969140 1.058048 33 1 0 -0.343949 1.144530 1.132500 34 1 0 -1.719470 0.407377 1.993854 35 1 0 -0.125538 -2.073320 -1.665975 36 1 0 -1.773758 -2.651139 -1.336007 37 1 0 -0.383495 -3.455210 -0.582662 38 1 0 -1.026870 1.241979 -1.341446 39 1 0 -2.694961 0.040044 -2.559041 40 1 0 -5.980309 -1.249746 0.919882 41 1 0 -5.093335 -0.309598 -3.178856 42 1 0 -3.675365 1.985425 2.323086 43 1 0 3.095849 -1.143146 3.228502 44 1 0 -3.115479 4.364826 -1.054049 45 1 0 5.135498 -1.024660 2.246345 46 1 0 3.117811 -0.065010 -1.422296 47 1 0 7.289733 -0.391539 1.238415 48 1 0 5.291151 0.562315 -2.449844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445408 0.000000 3 F 8.741146 4.679107 0.000000 4 O 4.531044 4.239653 6.295539 0.000000 5 N 4.975619 3.364837 6.045292 2.987483 0.000000 6 N 2.561241 5.341581 8.682259 3.077902 4.877413 7 N 5.885765 4.489155 6.301555 2.864132 1.349064 8 N 7.045239 4.506626 5.880780 4.817480 2.186414 9 N 9.345174 12.848745 15.737091 9.506091 11.255024 10 C 3.802559 2.863737 5.661177 1.407464 2.463458 11 C 2.834409 3.114588 6.351438 2.387201 3.818183 12 C 3.569864 2.876204 6.369478 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826787 14 C 3.953179 4.138214 6.363381 2.816325 5.007994 15 C 1.744521 4.162370 7.820906 2.981162 4.309190 16 C 5.225493 1.351396 3.585403 3.725987 3.282357 17 C 6.219729 3.611926 3.610847 2.754460 3.633314 18 C 2.534987 6.261299 9.942825 4.323536 5.697262 19 C 6.536934 2.337041 2.342702 4.862711 4.317485 20 C 7.373942 4.107466 2.352166 4.144185 4.592823 21 C 5.820454 3.388509 5.775656 4.225212 1.341411 22 C 1.715252 6.012480 10.130045 5.046912 5.833375 23 C 7.480769 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642657 11.096970 5.128694 6.702017 25 C 7.009190 4.999575 6.173478 4.079819 2.086778 26 C 4.698378 8.733074 12.401901 6.498229 7.844389 27 C 4.972925 8.058689 11.025198 4.852371 6.794025 28 C 6.073654 10.008224 13.503634 7.428500 8.889354 29 C 6.290333 9.423616 12.245666 6.034894 7.974548 30 C 6.755898 10.316938 13.431640 7.228291 8.946061 31 C 8.189580 11.715870 14.696722 8.467426 10.208011 32 H 2.789334 2.387929 6.069230 3.304451 4.041706 33 H 3.266282 3.868748 7.410753 2.536767 2.078903 34 H 3.217817 2.282789 6.429084 3.350262 2.061183 35 H 4.400575 4.968498 6.901322 2.509481 5.192073 36 H 4.818511 3.951890 5.428576 3.121838 5.134179 37 H 3.891685 4.675454 7.063172 3.837184 5.915728 38 H 5.159580 4.537279 6.319717 0.973349 2.547318 39 H 6.419042 4.489470 4.494647 2.348309 3.909153 40 H 6.954436 2.580191 2.608400 5.832408 4.986754 41 H 8.326220 5.190387 2.590311 4.773605 5.423325 42 H 5.678126 2.970660 5.834110 4.872700 2.128573 43 H 2.451379 6.819450 11.090347 6.079005 6.631196 44 H 7.964988 5.998657 6.591557 4.683001 3.127547 45 H 4.424014 8.706427 12.639575 6.988069 8.073806 46 H 4.904932 7.434760 10.098800 3.924103 6.122081 47 H 6.774503 10.870064 14.500127 8.468474 9.802294 48 H 7.116489 9.901211 12.364636 6.202788 8.290068 6 7 8 9 10 6 N 0.000000 7 N 5.225613 0.000000 8 N 7.050547 2.253753 0.000000 9 N 7.614918 10.961613 13.053321 0.000000 10 C 3.213012 2.969886 4.411990 10.375376 0.000000 11 C 2.488334 4.469040 5.834461 10.047123 1.555562 12 C 3.591842 2.427778 3.601612 10.461362 1.547727 13 C 4.647752 3.294020 4.151094 11.798173 1.531822 14 C 2.992570 5.403206 6.895989 10.063259 2.546839 15 C 1.296372 4.946056 6.476775 8.869482 2.534487 16 C 5.514885 4.082810 4.243696 12.912048 2.561590 17 C 5.450032 3.618733 4.525186 12.160170 2.551339 18 C 1.380664 6.099176 7.853999 6.862615 4.405219 19 C 6.840253 4.972880 4.702968 14.201789 3.854640 20 C 6.787296 4.587612 4.959624 13.510384 3.842477 21 C 6.102270 2.198889 1.322885 12.519855 3.526196 22 C 2.315815 6.493644 7.949197 7.761741 4.760264 23 C 7.360934 5.157842 5.022072 14.446036 4.320756 24 C 2.460670 6.876037 8.792956 5.387730 5.527254 25 C 6.532992 1.321992 1.355537 12.114232 4.072715 26 C 3.739884 8.073942 9.903713 4.831544 6.815690 27 C 2.842171 6.700495 8.798284 4.832249 5.589714 28 C 4.878113 8.966665 10.885080 3.509108 7.921706 29 C 4.226465 7.748077 9.886445 3.508771 6.890809 30 C 5.071105 8.819978 10.876265 2.595985 7.953013 31 C 6.475043 9.979666 12.061715 1.158054 9.283218 32 H 3.328726 4.933638 5.913553 10.941383 2.140798 33 H 3.036057 2.721167 4.204816 9.490941 2.159727 34 H 3.997827 3.302551 3.914441 11.069047 2.200615 35 H 2.752187 5.337379 7.093722 9.272785 2.810001 36 H 4.032615 5.492247 6.787124 11.025778 2.769230 37 H 3.215127 6.409203 7.848736 10.085282 3.494362 38 H 3.798606 2.054949 4.152487 9.742872 1.936758 39 H 5.212536 3.575640 4.906711 11.446108 2.725144 40 H 7.583316 5.776805 5.185222 15.052495 4.715148 41 H 7.523230 5.201948 5.603964 13.909006 4.717967 42 H 6.401986 3.226325 2.155210 13.075698 3.916659 43 H 3.358726 7.324268 8.676884 7.724873 5.770723 44 H 7.266041 2.101914 2.151016 12.363333 4.910844 45 H 4.092513 8.464641 10.136544 5.635982 7.100459 46 H 2.469944 5.935410 8.095069 5.651434 4.806746 47 H 5.842844 9.923491 11.779774 3.488964 8.902722 48 H 4.861752 7.896732 10.097957 3.487767 7.225382 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902281 3.059716 0.000000 15 C 1.507547 2.889620 3.861741 2.489914 0.000000 16 C 3.167172 3.064994 1.393648 3.840440 4.494159 17 C 3.548719 3.660777 1.395492 3.583431 4.888812 18 C 3.670999 4.425477 5.880538 4.269916 2.216366 19 C 4.441283 4.372691 2.449614 4.853850 5.829518 20 C 4.723227 4.816233 2.436807 4.643021 6.145021 21 C 4.797934 2.527923 3.431198 6.002924 5.394138 22 C 3.914102 4.506442 6.162368 4.777038 2.434717 23 C 5.056886 5.074130 2.788933 5.161719 6.512797 24 C 4.940130 5.573200 7.019827 5.312455 3.585360 25 C 5.598248 3.473895 4.010414 6.515996 6.180258 26 C 6.159321 6.718538 8.317243 6.569400 4.720258 27 C 5.225442 5.825423 7.025043 5.364920 4.127875 28 C 7.354483 7.858194 9.422650 7.643693 5.971463 29 C 6.588833 7.107188 8.299302 6.631977 5.513517 30 C 7.537654 8.026535 9.413848 7.669615 6.301485 31 C 8.921574 9.364530 10.722438 8.981628 7.721616 32 H 1.094993 2.806391 2.643629 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189933 2.642573 34 H 2.721693 1.089874 2.897556 4.203640 3.033766 35 H 2.160619 4.172498 3.509759 1.090490 2.738069 36 H 2.170086 4.239839 2.690926 1.092345 3.443601 37 H 2.162228 4.697341 4.010087 1.092016 2.722376 38 H 3.227567 2.450112 2.685729 3.766529 3.750317 39 H 3.735344 3.917149 2.133604 3.577866 4.908520 40 H 5.159346 5.044441 3.426075 5.645420 6.479980 41 H 5.604230 5.735568 3.423561 5.339524 6.999167 42 H 4.942078 2.860788 3.752238 6.229857 5.529010 43 H 4.948849 5.364145 7.159066 5.825739 3.494277 44 H 6.457701 4.456991 4.797621 7.243177 7.037810 45 H 6.334149 6.888510 8.583725 6.863432 4.839111 46 H 4.581211 5.216478 6.173947 4.623431 3.728227 47 H 8.291622 8.766152 10.410435 8.612431 6.866407 48 H 7.060614 7.544387 8.550603 6.972623 6.151366 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634539 6.767541 0.000000 19 C 1.383902 2.789585 7.991872 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402366 4.185132 6.870438 4.129404 4.804912 22 C 6.652435 7.247172 1.368380 8.008073 8.521569 23 C 2.362373 2.386038 8.617216 1.386676 1.385386 24 C 7.911126 7.745841 1.475048 9.258353 9.117002 25 C 4.534502 4.153227 7.384857 5.130989 4.785586 26 C 9.126019 9.106642 2.508038 10.487481 10.473721 27 C 8.099607 7.516345 2.484433 9.395685 8.888632 28 C 10.322050 10.101087 3.778904 11.674909 11.479511 29 C 9.423120 8.687899 3.763851 10.700833 10.047471 30 C 10.454433 9.913563 4.266655 11.771155 11.286225 31 C 11.808437 11.139271 5.704569 13.109701 12.500549 32 H 2.766010 3.846952 4.314983 3.986052 4.811894 33 H 4.123138 4.470987 3.660338 5.449163 5.722578 34 H 2.941982 4.210033 4.681520 4.229803 5.209821 35 H 4.551015 3.774228 4.071752 5.567090 4.933148 36 H 3.380602 2.959061 5.335424 4.155665 3.803343 37 H 4.574058 4.589828 4.289939 5.531767 5.540672 38 H 3.962580 2.851110 4.918156 5.012430 4.165155 39 H 3.355098 1.083637 6.547200 3.873186 2.148312 40 H 2.153584 3.872220 8.656684 1.082682 3.413417 41 H 3.839240 2.167384 8.869599 3.400585 1.083204 42 H 3.335857 4.693630 7.095642 3.997810 5.204872 43 H 7.568020 8.282262 2.213721 8.915161 9.545093 44 H 5.408740 4.672496 8.125393 5.877647 5.188109 45 H 9.249412 9.498273 2.735431 10.614254 10.840256 46 H 7.331002 6.551315 2.673530 8.582137 7.912588 47 H 11.258032 11.134465 4.655150 12.619840 12.511584 48 H 9.762325 8.771802 4.633909 10.984337 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838221 0.000000 23 C 4.756512 8.826316 0.000000 24 C 7.935137 2.536641 9.768460 0.000000 25 C 2.091578 7.702562 5.217714 8.163386 0.000000 26 C 9.018939 3.022465 11.072259 1.401382 9.328791 27 C 8.101040 3.766788 9.714266 1.400870 7.981230 28 C 10.095367 4.404270 12.175058 2.421976 10.203080 29 C 9.281924 4.948101 10.949104 2.422059 8.982769 30 C 10.213260 5.202948 12.118632 2.791745 10.045017 31 C 11.475655 6.616682 13.395648 4.229676 11.164042 32 H 4.769714 4.230425 4.838894 5.697233 5.924834 33 H 3.245646 3.817512 6.102002 4.693220 3.888716 34 H 2.642698 4.445443 5.187964 5.972803 4.134718 35 H 6.321407 4.870230 5.693627 4.863825 6.510954 36 H 5.984424 5.798427 4.302205 6.375518 6.461843 37 H 6.875102 4.677665 5.930536 5.330763 7.535816 38 H 3.770812 5.622421 5.056708 5.623455 3.250880 39 H 4.680275 7.217229 3.372224 7.354266 4.237631 40 H 4.581663 8.524809 2.163075 9.987056 5.829758 41 H 5.641606 9.388893 2.141564 9.781137 5.299677 42 H 1.081185 6.862500 4.882292 8.274404 3.152496 43 H 7.558026 1.079927 9.796968 2.941670 8.488643 44 H 3.135930 8.551838 5.751159 8.775363 1.080509 45 H 9.163398 2.726818 11.317340 2.162018 9.695153 46 H 7.455745 4.031219 8.803505 2.146726 7.219554 47 H 10.969761 5.068019 13.169677 3.406306 11.139798 48 H 9.611164 5.890355 11.100867 3.406729 9.087041 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455154 1.437931 32 H 6.805460 6.152692 8.075676 7.531713 8.391819 33 H 5.793264 4.972617 6.892824 6.216974 7.073885 34 H 7.003604 6.440544 8.236054 7.761850 8.569042 35 H 6.184217 4.662903 7.124711 5.846281 6.978747 36 H 7.651217 6.349770 8.708951 7.585356 8.679127 37 H 6.461386 5.534683 7.555054 6.775442 7.690727 38 H 6.962336 5.267802 7.825237 6.357827 7.561272 39 H 8.745068 6.945649 9.631583 8.025274 9.311017 40 H 11.157973 10.231093 12.393766 11.563078 12.578284 41 H 11.162402 9.422338 12.094480 10.502126 11.793601 42 H 9.288446 8.601639 10.444477 9.837201 10.692663 43 H 2.915985 4.304272 4.246655 5.302425 5.276813 44 H 9.947492 8.449214 10.720974 9.341816 10.442984 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874845 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801045 0.000000 33 H 8.399541 3.328947 0.000000 34 H 9.947749 2.561960 1.782522 0.000000 35 H 8.227330 3.061646 4.270096 4.699875 0.000000 36 H 9.963723 2.502275 4.748156 4.521663 1.777465 37 H 9.003331 2.488040 4.909272 4.831443 1.774748 38 H 8.741784 4.038729 2.568324 3.507205 3.450931 39 H 10.468009 4.301440 4.513826 4.670693 3.444678 40 H 13.943323 4.520774 6.127506 4.696192 6.453160 41 H 12.943801 5.786131 6.577154 6.217230 5.484390 42 H 12.001746 4.678419 3.636335 2.534592 6.707256 43 H 6.618861 5.166484 4.632375 5.207281 5.932830 44 H 11.473911 6.864979 4.778356 5.186517 7.124880 45 H 4.587331 6.825699 5.997531 7.007501 6.639612 46 H 4.600626 5.592891 4.469200 5.940751 3.822564 47 H 2.674411 8.950981 7.787414 9.076050 8.139417 48 H 2.673186 8.068181 6.702724 8.301763 6.074664 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964119 4.801382 0.000000 39 H 3.096271 4.633114 2.389501 0.000000 40 H 4.974738 6.200487 5.988227 4.955803 0.000000 41 H 4.460773 6.230385 4.724363 2.501723 4.297704 42 H 6.205062 6.991444 4.582143 5.346107 4.212847 43 H 6.842650 5.654772 6.600762 8.272187 9.365775 44 H 7.148670 8.296921 3.767898 4.598432 6.605080 45 H 7.950880 6.661091 7.482291 9.248861 11.196935 46 H 5.533801 4.945460 4.346624 5.923811 9.469170 47 H 9.689185 8.460545 8.859455 10.691167 13.301579 48 H 7.840909 7.199200 6.450417 8.003917 11.903128 41 42 43 44 45 41 H 0.000000 42 H 6.127735 0.000000 43 H 10.431289 7.513792 0.000000 44 H 5.502451 4.168940 9.341231 0.000000 45 H 11.600567 9.311166 2.266902 10.393161 0.000000 46 H 8.400491 8.023678 4.774179 7.655910 4.295453 47 H 13.147600 11.272082 4.702555 11.668198 2.461197 48 H 10.446495 10.256925 6.322307 9.331601 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617347 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6312322138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 0.000005 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000001 0.000002 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3357 1641. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1344 232. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000726 -0.000003149 -0.000002031 2 9 0.000000554 -0.000002442 -0.000000091 3 9 -0.000000272 0.000001261 0.000000677 4 8 -0.000000260 0.000001423 0.000000640 5 7 0.000000247 -0.000001179 0.000003103 6 7 0.000000132 -0.000000027 -0.000001476 7 7 -0.000000283 0.000000418 0.000003954 8 7 -0.000000070 -0.000001291 0.000005225 9 7 -0.000000566 0.000002689 -0.000001142 10 6 -0.000000021 0.000000054 0.000000268 11 6 0.000000285 -0.000000486 -0.000001577 12 6 0.000000192 -0.000001435 0.000001528 13 6 -0.000000007 0.000000375 0.000000312 14 6 -0.000000043 0.000001046 -0.000002719 15 6 0.000000331 -0.000001100 -0.000001601 16 6 0.000000026 -0.000000897 0.000000285 17 6 -0.000000476 0.000001911 0.000000583 18 6 0.000000359 -0.000001133 -0.000001784 19 6 0.000000110 -0.000000614 0.000000247 20 6 -0.000000612 0.000002226 0.000000812 21 6 -0.000000004 -0.000001983 0.000003958 22 6 0.000000734 -0.000002800 -0.000001984 23 6 -0.000000192 0.000001022 0.000000507 24 6 0.000000148 -0.000000326 -0.000001580 25 6 -0.000000306 0.000000019 0.000005259 26 6 0.000000339 -0.000001019 -0.000002040 27 6 -0.000000196 0.000001244 -0.000001108 28 6 0.000000113 -0.000000415 -0.000001784 29 6 -0.000000454 0.000002099 -0.000000972 30 6 -0.000000243 0.000001265 -0.000001422 31 6 -0.000000190 0.000002188 -0.000001303 32 1 0.000000353 -0.000001453 -0.000001876 33 1 0.000000206 -0.000001427 0.000001572 34 1 0.000000483 -0.000002588 0.000001083 35 1 -0.000000267 0.000002003 -0.000002401 36 1 -0.000000163 0.000001491 -0.000002697 37 1 0.000000090 0.000000666 -0.000004026 38 1 -0.000000477 0.000001523 0.000001907 39 1 -0.000000654 0.000002930 0.000000851 40 1 0.000000332 -0.000001607 0.000000106 41 1 -0.000000769 0.000003485 0.000001036 42 1 0.000000416 -0.000003162 0.000003511 43 1 0.000000920 -0.000003781 -0.000002067 44 1 -0.000000609 0.000001027 0.000006259 45 1 0.000000662 -0.000002364 -0.000002415 46 1 -0.000000327 0.000001940 -0.000000787 47 1 0.000000366 -0.000000978 -0.000002197 48 1 -0.000000660 0.000003348 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000055 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 82 DE= -2.59D-11 DEPred=-7.83D-12 R= 3.31D+00 Trust test= 3.31D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00133 0.00259 0.00316 0.00457 0.00578 Eigenvalues --- 0.00846 0.00945 0.01309 0.01483 0.01489 Eigenvalues --- 0.01575 0.01842 0.01951 0.02094 0.02113 Eigenvalues --- 0.02149 0.02154 0.02185 0.02190 0.02194 Eigenvalues --- 0.02199 0.02211 0.02217 0.02235 0.02241 Eigenvalues --- 0.02273 0.02278 0.02285 0.02308 0.02472 Eigenvalues --- 0.02479 0.02510 0.02780 0.02813 0.04061 Eigenvalues --- 0.04881 0.05087 0.05283 0.05637 0.05694 Eigenvalues --- 0.05718 0.05823 0.06734 0.07046 0.07141 Eigenvalues --- 0.07794 0.08472 0.08705 0.09245 0.12189 Eigenvalues --- 0.14272 0.15035 0.15067 0.15932 0.15975 Eigenvalues --- 0.15995 0.16000 0.16004 0.16007 0.16015 Eigenvalues --- 0.16023 0.16039 0.16095 0.16313 0.17254 Eigenvalues --- 0.17611 0.20066 0.20352 0.20882 0.21988 Eigenvalues --- 0.22475 0.22748 0.23092 0.23716 0.24088 Eigenvalues --- 0.24273 0.24422 0.24901 0.24967 0.25069 Eigenvalues --- 0.25335 0.25963 0.26331 0.26846 0.27942 Eigenvalues --- 0.28466 0.28851 0.29687 0.30912 0.31535 Eigenvalues --- 0.32547 0.33636 0.34096 0.34201 0.34561 Eigenvalues --- 0.34575 0.34627 0.34902 0.34970 0.35178 Eigenvalues --- 0.35457 0.35483 0.35536 0.35612 0.35672 Eigenvalues --- 0.35706 0.35747 0.35937 0.36210 0.36479 Eigenvalues --- 0.37092 0.40173 0.40815 0.42025 0.42588 Eigenvalues --- 0.42948 0.43449 0.44310 0.45927 0.46210 Eigenvalues --- 0.46623 0.46827 0.47306 0.47510 0.47708 Eigenvalues --- 0.48275 0.49540 0.50267 0.50513 0.52305 Eigenvalues --- 0.52933 0.53354 0.55284 0.56525 0.60528 Eigenvalues --- 0.63476 0.65851 1.30129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.71726380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26830 0.73170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61520 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 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0.00000 1.92501 A55 2.13965 0.00000 -0.00000 0.00000 0.00000 2.13965 A56 2.21850 0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 -0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 -0.00000 0.00000 -0.00000 2.10960 A59 2.25230 0.00000 0.00000 -0.00000 0.00000 2.25230 A60 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 -0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 0.00000 2.11788 A64 2.08544 0.00000 -0.00000 0.00000 0.00000 2.08544 A65 2.07987 0.00000 -0.00000 0.00000 -0.00000 2.07987 A66 2.00085 0.00000 -0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 -0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 -0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 -0.00000 0.00000 2.10574 A73 2.07700 0.00000 -0.00000 0.00000 0.00000 2.07700 A74 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 -0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 -0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 0.00000 -0.00000 0.00000 2.08713 A79 2.10315 0.00000 -0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 0.00000 -0.00000 0.00000 0.00000 2.09290 A81 2.10052 -0.00000 -0.00000 0.00000 -0.00000 2.10052 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09166 0.00000 0.00000 -0.00000 0.00000 2.09166 A84 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14162 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13845 -0.00000 0.00000 -0.00001 -0.00000 -3.13846 D3 -0.00612 -0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12662 0.00000 0.00000 0.00000 0.00001 3.12663 D5 -2.90048 -0.00000 -0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82162 0.00000 -0.00000 0.00000 0.00000 -0.82162 D7 1.30042 0.00000 -0.00000 0.00000 0.00000 1.30042 D8 3.02898 -0.00000 -0.00001 -0.00001 -0.00001 3.02896 D9 0.01399 -0.00000 0.00000 0.00000 0.00000 0.01399 D10 -1.01982 -0.00000 -0.00000 -0.00001 -0.00001 -1.01983 D11 1.05758 -0.00000 -0.00000 -0.00001 -0.00001 1.05757 D12 3.12689 -0.00000 -0.00000 -0.00000 -0.00001 3.12688 D13 1.96659 -0.00000 -0.00001 -0.00001 -0.00002 1.96657 D14 -2.23919 -0.00000 -0.00001 -0.00001 -0.00003 -2.23922 D15 -0.16988 -0.00000 -0.00001 -0.00001 -0.00002 -0.16990 D16 -0.01980 0.00000 -0.00000 0.00000 -0.00000 -0.01981 D17 3.12901 -0.00000 0.00000 -0.00000 -0.00000 3.12901 D18 -3.01909 0.00000 0.00001 0.00001 0.00001 -3.01908 D19 0.12972 0.00000 0.00001 0.00001 0.00001 0.12974 D20 -0.00440 0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14041 0.00000 -0.00000 0.00001 0.00000 3.14041 D22 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13489 -0.00000 -0.00000 -0.00000 -0.00001 -3.13489 D24 -0.00405 0.00000 -0.00000 -0.00000 -0.00000 -0.00405 D25 3.13233 0.00000 -0.00000 -0.00000 -0.00000 3.13233 D26 0.01599 -0.00000 0.00000 -0.00000 0.00000 0.01599 D27 -3.13323 0.00000 -0.00000 0.00000 -0.00000 -3.13323 D28 -0.00732 0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92924 -0.00000 0.00000 -0.00001 -0.00001 -0.92924 D31 1.22420 -0.00000 0.00000 -0.00001 -0.00001 1.22419 D32 -3.00950 -0.00000 0.00000 -0.00001 -0.00001 -3.00950 D33 -2.99532 -0.00000 0.00001 -0.00001 -0.00001 -2.99533 D34 -0.84189 -0.00000 0.00000 -0.00001 -0.00001 -0.84190 D35 1.20760 -0.00000 0.00001 -0.00001 -0.00001 1.20760 D36 1.16471 -0.00000 0.00000 -0.00001 -0.00001 1.16470 D37 -2.96505 -0.00000 0.00000 -0.00001 -0.00001 -2.96505 D38 -0.91555 -0.00000 0.00000 -0.00001 -0.00001 -0.91556 D39 1.29046 0.00000 0.00000 -0.00000 0.00000 1.29046 D40 -0.78996 -0.00000 0.00000 0.00000 0.00000 -0.78996 D41 -2.90126 -0.00000 0.00000 -0.00000 0.00000 -2.90126 D42 -2.94496 0.00000 0.00000 0.00000 0.00000 -2.94496 D43 1.25780 0.00000 0.00000 0.00000 0.00000 1.25780 D44 -0.85350 0.00000 0.00000 -0.00000 0.00000 -0.85350 D45 -0.83213 -0.00000 0.00000 -0.00000 0.00000 -0.83213 D46 -2.91256 -0.00000 0.00000 -0.00000 0.00000 -2.91256 D47 1.25933 -0.00000 0.00000 -0.00000 0.00000 1.25933 D48 -3.04281 -0.00000 0.00000 -0.00000 -0.00000 -3.04281 D49 0.09998 -0.00000 0.00000 -0.00000 -0.00000 0.09997 D50 1.18203 -0.00000 0.00000 -0.00000 -0.00000 1.18203 D51 -1.95837 -0.00000 0.00000 -0.00000 -0.00000 -1.95837 D52 -0.93679 -0.00000 0.00000 -0.00000 -0.00000 -0.93679 D53 2.20600 -0.00000 0.00000 -0.00000 -0.00000 2.20600 D54 1.10601 0.00000 0.00000 -0.00000 0.00000 1.10602 D55 -0.99515 0.00000 0.00000 -0.00000 0.00000 -0.99515 D56 -3.08742 0.00000 0.00000 -0.00000 0.00000 -3.08742 D57 -1.06321 -0.00000 0.00000 -0.00000 0.00000 -1.06321 D58 3.11881 0.00000 0.00000 -0.00000 0.00000 3.11881 D59 1.02653 0.00000 0.00000 -0.00000 0.00000 1.02653 D60 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D61 1.05303 -0.00000 0.00000 -0.00000 0.00000 1.05303 D62 -1.03924 -0.00000 0.00000 -0.00000 0.00000 -1.03924 D63 1.86191 -0.00000 -0.00000 -0.00000 -0.00000 1.86191 D64 -1.28311 -0.00000 0.00000 -0.00001 -0.00001 -1.28311 D65 -2.25654 -0.00000 -0.00000 -0.00000 -0.00000 -2.25654 D66 0.88163 -0.00000 0.00000 -0.00001 -0.00001 0.88162 D67 -0.17297 -0.00000 -0.00000 -0.00000 -0.00000 -0.17298 D68 2.96519 -0.00000 0.00000 -0.00001 -0.00001 2.96518 D69 0.00758 -0.00000 0.00000 0.00000 0.00000 0.00758 D70 3.14040 0.00000 -0.00000 0.00000 0.00000 3.14040 D71 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D72 -0.00233 0.00000 -0.00000 0.00000 0.00000 -0.00233 D73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D74 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D77 3.13594 0.00000 -0.00000 0.00000 -0.00000 3.13594 D78 -0.00403 0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D82 -3.13967 -0.00000 -0.00000 0.00000 0.00000 -3.13967 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00699 0.00000 0.00000 0.00000 0.00000 -0.00699 D85 0.00515 0.00000 -0.00000 0.00000 -0.00000 0.00515 D86 -3.12666 -0.00000 -0.00001 -0.00000 -0.00001 -3.12667 D87 3.13890 0.00000 0.00000 0.00000 0.00001 3.13891 D88 0.00709 0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95721 -0.00000 -0.00007 0.00001 -0.00006 -2.95727 D90 0.18445 -0.00000 -0.00007 0.00000 -0.00006 0.18439 D91 0.19251 -0.00000 -0.00007 0.00000 -0.00007 0.19245 D92 -2.94901 -0.00000 -0.00007 0.00000 -0.00007 -2.94908 D93 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 0.00000 -0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 -0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13349 -0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02104 -0.00000 -0.00001 -0.00000 -0.00001 0.02103 D103 0.00803 -0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 -0.00001 0.00000 -0.00001 -3.12063 D105 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 -0.00000 0.00000 3.13816 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D111 3.12440 -0.00000 0.00001 -0.00000 0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.071569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550235 2.613105 2 9 0 -3.555634 -0.925041 1.740165 3 9 0 -6.938572 -0.986892 -1.491855 4 8 0 -0.783425 0.307267 -1.221411 5 7 0 -2.204345 2.004700 0.784768 6 7 0 1.569341 -1.036724 0.238607 7 7 0 -1.995096 2.742731 -0.324962 8 7 0 -3.830409 3.466181 0.764832 9 7 0 8.697220 0.779596 -1.731491 10 6 0 -1.506735 -0.179296 -0.116407 11 6 0 -0.867495 -1.537586 0.291261 12 6 0 -1.388212 0.834172 1.047335 13 6 0 -2.976245 -0.397454 -0.489806 14 6 0 -0.783601 -2.491044 -0.903353 15 6 0 0.498881 -1.349180 0.899716 16 6 0 -3.934662 -0.764735 0.452954 17 6 0 -3.420156 -0.237146 -1.803062 18 6 0 2.669322 -0.932470 1.066501 19 6 0 -5.270033 -0.968929 0.152502 20 6 0 -4.751861 -0.432997 -2.158324 21 6 0 -3.307287 2.438477 1.413054 22 6 0 2.416519 -1.173456 2.389558 23 6 0 -5.651667 -0.795624 -1.169312 24 6 0 3.974130 -0.574151 0.479262 25 6 0 -2.994010 3.608049 -0.292425 26 6 0 5.158277 -0.666274 1.223023 27 6 0 4.034622 -0.132281 -0.848717 28 6 0 6.375585 -0.316952 0.660461 29 6 0 5.247469 0.218052 -1.422682 30 6 0 6.421303 0.127375 -0.666621 31 6 0 7.681992 0.488637 -1.256365 32 1 0 -1.519275 -1.969134 1.058046 33 1 0 -0.343962 1.144541 1.132527 34 1 0 -1.719483 0.407371 1.993869 35 1 0 -0.125534 -2.073290 -1.665980 36 1 0 -1.773752 -2.651115 -1.336014 37 1 0 -0.383487 -3.455189 -0.582677 38 1 0 -1.026871 1.242008 -1.341420 39 1 0 -2.694953 0.040082 -2.559034 40 1 0 -5.980306 -1.249773 0.919860 41 1 0 -5.093322 -0.309569 -3.178863 42 1 0 -3.675412 1.985384 2.323083 43 1 0 3.095857 -1.143159 3.228500 44 1 0 -3.115504 4.364831 -1.054016 45 1 0 5.135492 -1.024542 2.246381 46 1 0 3.117833 -0.065127 -1.422338 47 1 0 7.289727 -0.391446 1.238441 48 1 0 5.291175 0.562176 -2.449894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445414 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531038 4.239653 6.295540 0.000000 5 N 4.975622 3.364840 6.045291 2.987482 0.000000 6 N 2.561240 5.341584 8.682256 3.077901 4.877424 7 N 5.885763 4.489163 6.301562 2.864133 1.349064 8 N 7.045246 4.506618 5.880746 4.817469 2.186414 9 N 9.345176 12.848760 15.737087 9.506099 11.255069 10 C 3.802559 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114583 6.351437 2.387201 3.818182 12 C 3.569866 2.876206 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826785 14 C 3.953179 4.138203 6.363370 2.816328 5.007993 15 C 1.744520 4.162372 7.820906 2.981158 4.309194 16 C 5.225498 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611926 3.610847 2.754461 3.633310 18 C 2.534987 6.261306 9.942825 4.323534 5.697278 19 C 6.536940 2.337042 2.342702 4.862712 4.317485 20 C 7.373946 4.107466 2.352166 4.144186 4.592820 21 C 5.820463 3.388500 5.775629 4.225203 1.341412 22 C 1.715252 6.012490 10.130049 5.046908 5.833388 23 C 7.480774 3.588196 1.340426 4.991880 4.852244 24 C 3.981017 7.642666 11.096969 5.128695 6.702042 25 C 7.009192 4.999575 6.173467 4.079812 2.086778 26 C 4.698377 8.733077 12.401900 6.498220 7.844385 27 C 4.972928 8.058708 11.025198 4.852389 6.794091 28 C 6.073654 10.008229 13.503631 7.428493 8.889360 29 C 6.290336 9.423635 12.245664 6.034911 7.974616 30 C 6.755899 10.316951 13.431637 7.228296 8.946099 31 C 8.189582 11.715883 14.696719 8.467432 10.208053 32 H 2.789335 2.387923 6.069232 3.304451 4.041703 33 H 3.266282 3.868750 7.410754 2.536766 2.078903 34 H 3.217823 2.282792 6.429086 3.350262 2.061184 35 H 4.400576 4.968489 6.901309 2.509484 5.192073 36 H 4.818512 3.951874 5.428562 3.121843 5.134174 37 H 3.891687 4.675442 7.063160 3.837187 5.915727 38 H 5.159575 4.537280 6.319719 0.973349 2.547317 39 H 6.419043 4.489470 4.494647 2.348310 3.909147 40 H 6.954443 2.580191 2.608400 5.832409 4.986756 41 H 8.326222 5.190388 2.590312 4.773606 5.423320 42 H 5.678139 2.970642 5.834071 4.872690 2.128573 43 H 2.451378 6.819461 11.090354 6.079003 6.631213 44 H 7.964989 5.998659 6.591547 4.682995 3.127547 45 H 4.424012 8.706425 12.639575 6.988052 8.073774 46 H 4.904937 7.434786 10.098800 3.924138 6.122180 47 H 6.774502 10.870065 14.500124 8.468463 9.802283 48 H 7.116493 9.901234 12.364634 6.202815 8.290159 6 7 8 9 10 6 N 0.000000 7 N 5.225620 0.000000 8 N 7.050558 2.253753 0.000000 9 N 7.614917 10.961654 13.053385 0.000000 10 C 3.213014 2.969888 4.411978 10.375388 0.000000 11 C 2.488334 4.469042 5.834451 10.047121 1.555562 12 C 3.591854 2.427778 3.601611 10.461396 1.547727 13 C 4.647753 3.294024 4.151071 11.798179 1.531822 14 C 2.992567 5.403209 6.895971 10.063244 2.546838 15 C 1.296372 4.946058 6.476777 8.869482 2.534487 16 C 5.514887 4.082817 4.243676 12.912057 2.561590 17 C 5.450030 3.618736 4.525154 12.160169 2.551340 18 C 1.380664 6.099186 7.854020 6.862615 4.405223 19 C 6.840253 4.972888 4.702942 14.201794 3.854640 20 C 6.787294 4.587616 4.959586 13.510380 3.842477 21 C 6.102283 2.198889 1.322884 12.519914 3.526185 22 C 2.315815 6.493650 7.949218 7.761744 4.760266 23 C 7.360932 5.157848 5.022039 14.446035 4.320756 24 C 2.460670 6.876056 8.792989 5.387731 5.527261 25 C 6.533000 1.321992 1.355537 12.114286 4.072709 26 C 3.739889 8.073928 9.903716 4.831544 6.815688 27 C 2.842165 6.700561 8.798362 4.832249 5.589734 28 C 4.878116 8.966662 10.885095 3.509109 7.921707 29 C 4.226461 7.748145 9.886528 3.508771 6.890828 30 C 5.071105 8.820011 10.876318 2.595985 7.953023 31 C 6.475042 9.979704 12.061774 1.158054 9.283229 32 H 3.328726 4.933638 5.913540 10.941380 2.140798 33 H 3.036073 2.721163 4.204821 9.490983 2.159727 34 H 3.997840 3.302552 3.914442 11.069081 2.200615 35 H 2.752185 5.337383 7.093707 9.272769 2.810000 36 H 4.032612 5.492249 6.787098 11.025763 2.769228 37 H 3.215123 6.409205 7.848720 10.085258 3.494362 38 H 3.798608 2.054950 4.152478 9.742891 1.936758 39 H 5.212534 3.575639 4.906679 11.446105 2.725145 40 H 7.583316 5.776814 5.185201 15.052501 4.715147 41 H 7.523226 5.201951 5.603924 13.908998 4.717967 42 H 6.402001 3.226326 2.155210 13.075761 3.916646 43 H 3.358726 7.324277 8.676914 7.724880 5.770727 44 H 7.266048 2.101914 2.151016 12.363387 4.910839 45 H 4.092522 8.464599 10.136516 5.635981 7.100450 46 H 2.469932 5.935516 8.095178 5.651433 4.806778 47 H 5.842848 9.923469 11.779772 3.488965 8.902717 48 H 4.861745 7.896829 10.098069 3.487767 7.225408 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059711 0.000000 15 C 1.507546 2.889625 3.861742 2.489914 0.000000 16 C 3.167169 3.064995 1.393648 3.840430 4.494160 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425491 5.880541 4.269912 2.216366 19 C 4.441280 4.372692 2.449614 4.853838 5.829519 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797925 2.527923 3.431177 6.002909 5.394142 22 C 3.914101 4.506452 6.162371 4.777036 2.434717 23 C 5.056884 5.074130 2.788933 5.161710 6.512797 24 C 4.940130 5.573221 7.019831 5.312448 3.585361 25 C 5.598243 3.473894 4.010403 6.515987 6.180259 26 C 6.159325 6.718536 8.317241 6.569412 4.720261 27 C 5.225436 5.825477 7.025055 5.364888 4.127873 28 C 7.354486 7.858200 9.422649 7.643699 5.971465 29 C 6.588828 7.107240 8.299312 6.631946 5.513515 30 C 7.537653 8.026565 9.413853 7.669603 6.301485 31 C 8.921573 9.364563 10.722444 8.981614 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721694 1.089874 2.897557 4.203640 3.033773 35 H 2.160619 4.172501 3.509752 1.090490 2.738069 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722377 38 H 3.227567 2.450112 2.685730 3.766532 3.750315 39 H 3.735348 3.917148 2.133605 3.577869 4.908520 40 H 5.159343 5.044443 3.426075 5.645406 6.479981 41 H 5.604231 5.735567 3.423560 5.339520 6.999166 42 H 4.942066 2.860788 3.752212 6.229837 5.529015 43 H 4.948849 5.364159 7.159071 5.825736 3.494276 44 H 6.457697 4.456991 4.797613 7.243169 7.037810 45 H 6.334158 6.888487 8.583719 6.863462 4.839118 46 H 4.581200 5.216557 6.173965 4.623376 3.728222 47 H 8.291626 8.766145 10.410431 8.612446 6.866410 48 H 7.060605 7.544456 8.550618 6.972578 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634544 6.767541 0.000000 19 C 1.383902 2.789585 7.991876 0.000000 20 C 2.756200 1.392123 8.106967 2.428094 0.000000 21 C 3.402347 4.185105 6.870461 4.129381 4.804883 22 C 6.652442 7.247173 1.368380 8.008079 8.521571 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911132 7.745841 1.475048 9.258357 9.117001 25 C 4.534497 4.153210 7.384871 5.130982 4.785569 26 C 9.126020 9.106638 2.508038 10.487482 10.473717 27 C 8.099620 7.516349 2.484433 9.395692 8.888632 28 C 10.322052 10.101082 3.778904 11.674910 11.479506 29 C 9.423132 8.687902 3.763852 10.700841 10.047469 30 C 10.454441 9.913562 4.266656 11.771160 11.286221 31 C 11.808445 11.139270 5.704570 13.109705 12.500546 32 H 2.766009 3.846957 4.314984 3.986052 4.811898 33 H 4.123140 4.470986 3.660357 5.449163 5.722578 34 H 2.941985 4.210034 4.681537 4.229805 5.209822 35 H 4.551005 3.774222 4.071749 5.567078 4.933139 36 H 3.380587 2.959058 5.335422 4.155648 3.803337 37 H 4.574048 4.589826 4.289934 5.531755 5.540667 38 H 3.962581 2.851110 4.918158 5.012432 4.165156 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656688 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335828 4.693598 7.095669 3.997775 5.204835 43 H 7.568029 8.282265 2.213721 8.915169 9.545097 44 H 5.408737 4.672481 8.125405 5.877643 5.188093 45 H 9.249409 9.498269 2.735432 10.614254 10.840254 46 H 7.331020 6.551324 2.673531 8.582149 7.912590 47 H 11.258031 11.134458 4.655150 12.619839 12.511578 48 H 9.762341 8.771808 4.633909 10.984347 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756485 8.826320 0.000000 24 C 7.935170 2.536642 9.768460 0.000000 25 C 2.091578 7.702574 5.217702 8.163410 0.000000 26 C 9.018944 3.022462 11.072257 1.401382 9.328784 27 C 8.101113 3.766794 9.714268 1.400870 7.981303 28 C 10.095384 4.404269 12.175056 2.421977 10.203085 29 C 9.282001 4.948106 10.949105 2.422059 8.982848 30 C 10.213310 5.202951 12.118632 2.791746 10.045061 31 C 11.475710 6.616685 13.395647 4.229676 11.164092 32 H 4.769702 4.230425 4.838896 5.697233 5.924828 33 H 3.245652 3.817524 6.102002 4.693248 3.888717 34 H 2.642699 4.445457 5.187965 5.972825 4.134719 35 H 6.321396 4.870228 5.693615 4.863818 6.510946 36 H 5.984401 5.798425 4.302192 6.375512 6.461830 37 H 6.875089 4.677662 5.930526 5.330752 7.535808 38 H 3.770804 5.622419 5.056709 5.623461 3.250874 39 H 4.680250 7.217228 3.372224 7.354263 4.237610 40 H 4.581645 8.524817 2.163075 9.987061 5.829755 41 H 5.641576 9.388894 2.141564 9.781133 5.299657 42 H 1.081186 6.862530 4.882254 8.274442 3.152496 43 H 7.558056 1.079927 9.796974 2.941673 8.488662 44 H 3.135929 8.551848 5.751149 8.775386 1.080509 45 H 9.163375 2.726810 11.317339 2.162018 9.695114 46 H 7.455846 4.031227 8.803509 2.146726 7.219664 47 H 10.969761 5.068015 13.169674 3.406306 11.139783 48 H 9.611265 5.890362 11.100870 3.406729 9.087151 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152686 8.075679 7.531708 8.391818 33 H 5.793261 4.972686 6.892831 6.217040 7.073922 34 H 7.003606 6.440594 8.236063 7.761900 8.569072 35 H 6.184229 4.662868 7.124718 5.846247 6.978734 36 H 7.651228 6.349740 8.708957 7.585327 8.679115 37 H 6.461404 5.534635 7.555063 6.775395 7.690708 38 H 6.962324 5.267840 7.825230 6.357864 7.561287 39 H 8.745062 6.945651 9.631577 8.025275 9.311014 40 H 11.157975 10.231102 12.393768 11.563087 12.578290 41 H 11.162397 9.422334 12.094473 10.502120 11.793595 42 H 9.288460 8.601712 10.444501 9.837278 10.692717 43 H 2.915979 4.304283 4.246652 5.302436 5.276819 44 H 9.947481 8.449288 10.720974 9.341896 10.443027 45 H 1.084498 3.404068 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399581 3.328945 0.000000 34 H 9.947782 2.561957 1.782522 0.000000 35 H 8.227316 3.061646 4.270104 4.699877 0.000000 36 H 9.963709 2.502275 4.748157 4.521660 1.777465 37 H 9.003309 2.488040 4.909277 4.831443 1.774747 38 H 8.741802 4.038728 2.568322 3.507205 3.450934 39 H 10.468005 4.301446 4.513824 4.670693 3.444677 40 H 13.943329 4.520772 6.127507 4.696195 6.453147 41 H 12.943793 5.786136 6.577153 6.217231 5.484382 42 H 12.001806 4.678403 3.636344 2.534594 6.707241 43 H 6.618867 5.166483 4.632389 5.207298 5.932827 44 H 11.473960 6.864974 4.778356 5.186518 7.124874 45 H 4.587330 6.825710 5.997500 7.007483 6.639641 46 H 4.600625 5.592881 4.469302 5.940821 3.822501 47 H 2.674412 8.950986 7.787406 9.076048 8.139433 48 H 2.673186 8.068172 6.702810 8.301826 6.074615 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801384 0.000000 39 H 3.096277 4.633118 2.389499 0.000000 40 H 4.974719 6.200473 5.988229 4.955803 0.000000 41 H 4.460770 6.230381 4.724364 2.501723 4.297704 42 H 6.205032 6.991426 4.582135 5.346079 4.212815 43 H 6.842647 5.654767 6.600763 8.272188 9.365785 44 H 7.148659 8.296914 3.767893 4.598412 6.605079 45 H 7.950909 6.661137 7.482264 9.248854 11.196936 46 H 5.533750 4.945381 4.346690 5.923818 9.469183 47 H 9.689200 8.460568 8.859439 10.691159 13.301580 48 H 7.840865 7.199133 6.450472 8.003920 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127698 0.000000 43 H 10.431291 7.513831 0.000000 44 H 5.502431 4.168940 9.341248 0.000000 45 H 11.600564 9.311153 2.266879 10.393118 0.000000 46 H 8.400488 8.023774 4.774194 7.656023 4.295454 47 H 13.147593 11.272092 4.702547 11.668178 2.461195 48 H 10.446488 10.257023 6.322321 9.331716 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6309994458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 -0.000003 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2402 727. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000797 -0.000003196 -0.000001951 2 9 0.000000450 -0.000002399 -0.000000121 3 9 -0.000000279 0.000001289 0.000000669 4 8 -0.000000452 0.000001382 0.000000717 5 7 -0.000000024 -0.000001118 0.000003096 6 7 0.000000201 -0.000000283 -0.000001578 7 7 -0.000000218 0.000000174 0.000003890 8 7 -0.000000004 -0.000001205 0.000005340 9 7 -0.000000411 0.000002788 -0.000001190 10 6 0.000000081 -0.000000033 0.000000238 11 6 0.000000097 -0.000000426 -0.000001515 12 6 0.000000248 -0.000001379 0.000001434 13 6 -0.000000123 0.000000388 0.000000409 14 6 -0.000000023 0.000000991 -0.000002775 15 6 0.000000301 -0.000001047 -0.000001711 16 6 0.000000194 -0.000000887 0.000000156 17 6 -0.000000482 0.000001952 0.000000696 18 6 0.000000273 -0.000001097 -0.000001743 19 6 0.000000135 -0.000000610 0.000000285 20 6 -0.000000473 0.000002277 0.000000831 21 6 0.000000105 -0.000001980 0.000003927 22 6 0.000000723 -0.000002762 -0.000001903 23 6 -0.000000295 0.000000955 0.000000526 24 6 0.000000159 -0.000000301 -0.000001634 25 6 -0.000000453 0.000000097 0.000005409 26 6 0.000000336 -0.000001157 -0.000001992 27 6 -0.000000250 0.000001291 -0.000001016 28 6 0.000000258 -0.000000344 -0.000001891 29 6 -0.000000366 0.000002124 -0.000000981 30 6 -0.000000167 0.000001279 -0.000001360 31 6 -0.000000430 0.000002041 -0.000001233 32 1 0.000000473 -0.000001417 -0.000001975 33 1 0.000000197 -0.000001430 0.000001615 34 1 0.000000453 -0.000002602 0.000001024 35 1 -0.000000265 0.000002016 -0.000002388 36 1 -0.000000122 0.000001470 -0.000002673 37 1 0.000000122 0.000000664 -0.000004010 38 1 -0.000000406 0.000001561 0.000001870 39 1 -0.000000625 0.000002894 0.000000848 40 1 0.000000323 -0.000001594 0.000000090 41 1 -0.000000796 0.000003476 0.000001032 42 1 0.000000458 -0.000003134 0.000003447 43 1 0.000000897 -0.000003709 -0.000002092 44 1 -0.000000563 0.000001014 0.000006223 45 1 0.000000638 -0.000002364 -0.000002496 46 1 -0.000000375 0.000001957 -0.000000746 47 1 0.000000341 -0.000000982 -0.000002265 48 1 -0.000000655 0.000003376 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000030 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 83 DE= -3.37D-11 DEPred=-5.07D-11 R= 6.64D-01 Trust test= 6.64D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00140 0.00254 0.00346 0.00466 0.00569 Eigenvalues --- 0.00845 0.00946 0.01304 0.01474 0.01490 Eigenvalues --- 0.01581 0.01841 0.01950 0.02094 0.02113 Eigenvalues --- 0.02149 0.02154 0.02185 0.02189 0.02195 Eigenvalues --- 0.02199 0.02211 0.02217 0.02235 0.02240 Eigenvalues --- 0.02272 0.02277 0.02285 0.02307 0.02457 Eigenvalues --- 0.02484 0.02508 0.02775 0.02805 0.04059 Eigenvalues --- 0.04878 0.05112 0.05283 0.05637 0.05692 Eigenvalues --- 0.05717 0.05833 0.06723 0.06970 0.07156 Eigenvalues --- 0.07777 0.08447 0.08718 0.09238 0.12256 Eigenvalues --- 0.14044 0.14973 0.15120 0.15930 0.15978 Eigenvalues --- 0.15995 0.16000 0.16004 0.16008 0.16015 Eigenvalues --- 0.16022 0.16040 0.16093 0.16300 0.17281 Eigenvalues --- 0.17515 0.19906 0.20364 0.20779 0.21986 Eigenvalues --- 0.22458 0.22746 0.23102 0.23725 0.24076 Eigenvalues --- 0.24275 0.24460 0.24890 0.24965 0.25058 Eigenvalues --- 0.25325 0.25965 0.26321 0.26850 0.27903 Eigenvalues --- 0.28395 0.28860 0.29694 0.30898 0.31525 Eigenvalues --- 0.32498 0.33630 0.34092 0.34220 0.34557 Eigenvalues --- 0.34575 0.34633 0.34910 0.34997 0.35130 Eigenvalues --- 0.35454 0.35483 0.35529 0.35612 0.35667 Eigenvalues --- 0.35702 0.35740 0.35937 0.36200 0.36501 Eigenvalues --- 0.37067 0.40148 0.40621 0.42040 0.42523 Eigenvalues --- 0.42921 0.43439 0.44340 0.45909 0.46170 Eigenvalues --- 0.46620 0.46820 0.47307 0.47518 0.47698 Eigenvalues --- 0.48280 0.49433 0.50037 0.50439 0.52326 Eigenvalues --- 0.52935 0.53340 0.55280 0.56525 0.60513 Eigenvalues --- 0.63570 0.65818 1.30130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.04210535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.86249 0.13751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 -0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 -0.00000 0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.270914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550231 2.613106 2 9 0 -3.555637 -0.925039 1.740165 3 9 0 -6.938572 -0.986897 -1.491858 4 8 0 -0.783427 0.307265 -1.221412 5 7 0 -2.204346 2.004701 0.784767 6 7 0 1.569341 -1.036725 0.238607 7 7 0 -1.995099 2.742730 -0.324964 8 7 0 -3.830404 3.466188 0.764838 9 7 0 8.697220 0.779594 -1.731492 10 6 0 -1.506736 -0.179297 -0.116408 11 6 0 -0.867495 -1.537587 0.291261 12 6 0 -1.388214 0.834171 1.047333 13 6 0 -2.976246 -0.397456 -0.489807 14 6 0 -0.783599 -2.491045 -0.903353 15 6 0 0.498880 -1.349179 0.899716 16 6 0 -3.934663 -0.764736 0.452954 17 6 0 -3.420157 -0.237150 -1.803064 18 6 0 2.669321 -0.932469 1.066501 19 6 0 -5.270035 -0.968931 0.152501 20 6 0 -4.751861 -0.433002 -2.158325 21 6 0 -3.307283 2.438483 1.413058 22 6 0 2.416518 -1.173452 2.389559 23 6 0 -5.651667 -0.795629 -1.169314 24 6 0 3.974130 -0.574150 0.479262 25 6 0 -2.994009 3.608053 -0.292423 26 6 0 5.158277 -0.666280 1.223021 27 6 0 4.034621 -0.132274 -0.848715 28 6 0 6.375586 -0.316959 0.660459 29 6 0 5.247468 0.218058 -1.422680 30 6 0 6.421303 0.127374 -0.666621 31 6 0 7.681992 0.488635 -1.256366 32 1 0 -1.519274 -1.969134 1.058046 33 1 0 -0.343964 1.144540 1.132527 34 1 0 -1.719485 0.407371 1.993868 35 1 0 -0.125533 -2.073290 -1.665979 36 1 0 -1.773750 -2.651117 -1.336014 37 1 0 -0.383485 -3.455189 -0.582676 38 1 0 -1.026873 1.242006 -1.341422 39 1 0 -2.694952 0.040077 -2.559035 40 1 0 -5.980308 -1.249774 0.919859 41 1 0 -5.093321 -0.309576 -3.178865 42 1 0 -3.675407 1.985391 2.323088 43 1 0 3.095856 -1.143152 3.228501 44 1 0 -3.115502 4.364835 -1.054014 45 1 0 5.135493 -1.024552 2.246377 46 1 0 3.117831 -0.065115 -1.422334 47 1 0 7.289729 -0.391458 1.238437 48 1 0 5.291174 0.562187 -2.449890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741152 4.679107 0.000000 4 O 4.531038 4.239654 6.295539 0.000000 5 N 4.975620 3.364840 6.045293 2.987483 0.000000 6 N 2.561240 5.341587 8.682257 3.077902 4.877425 7 N 5.885762 4.489162 6.301563 2.864133 1.349064 8 N 7.045244 4.506622 5.880762 4.817474 2.186414 9 N 9.345176 12.848762 15.737088 9.506100 11.255070 10 C 3.802559 2.863737 5.661177 1.407464 2.463458 11 C 2.834409 3.114586 6.351437 2.387201 3.818183 12 C 3.569864 2.876206 6.369479 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826787 14 C 3.953180 4.138206 6.363371 2.816328 5.007994 15 C 1.744520 4.162374 7.820906 2.981158 4.309194 16 C 5.225499 1.351396 3.585403 3.725987 3.282359 17 C 6.219731 3.611926 3.610847 2.754460 3.633312 18 C 2.534987 6.261308 9.942826 4.323535 5.697278 19 C 6.536941 2.337041 2.342702 4.862712 4.317487 20 C 7.373945 4.107466 2.352166 4.144185 4.592822 21 C 5.820461 3.388504 5.775640 4.225207 1.341412 22 C 1.715252 6.012491 10.130050 5.046908 5.833387 23 C 7.480774 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642668 11.096970 5.128697 6.702042 25 C 7.009190 4.999576 6.173475 4.079815 2.086778 26 C 4.698377 8.733081 12.401900 6.498222 7.844389 27 C 4.972928 8.058709 11.025198 4.852389 6.794088 28 C 6.073654 10.008232 13.503632 7.428496 8.889364 29 C 6.290335 9.423636 12.245664 6.034912 7.974613 30 C 6.755899 10.316953 13.431638 7.228298 8.946101 31 C 8.189582 11.715886 14.696719 8.467434 10.208054 32 H 2.789336 2.387926 6.069233 3.304451 4.041704 33 H 3.266279 3.868750 7.410754 2.536767 2.078903 34 H 3.217822 2.282792 6.429085 3.350262 2.061184 35 H 4.400576 4.968491 6.901309 2.509484 5.192074 36 H 4.818512 3.951878 5.428563 3.121843 5.134176 37 H 3.891688 4.675446 7.063161 3.837186 5.915727 38 H 5.159575 4.537280 6.319718 0.973349 2.547317 39 H 6.419042 4.489470 4.494647 2.348309 3.909149 40 H 6.954444 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423323 42 H 5.678136 2.970648 5.834086 4.872693 2.128573 43 H 2.451378 6.819463 11.090354 6.079003 6.631211 44 H 7.964987 5.998660 6.591556 4.682998 3.127547 45 H 4.424013 8.706428 12.639576 6.988055 8.073780 46 H 4.904936 7.434786 10.098800 3.924136 6.122173 47 H 6.774502 10.870069 14.500125 8.468466 9.802289 48 H 7.116492 9.901235 12.364634 6.202815 8.290155 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050559 2.253753 0.000000 9 N 7.614917 10.961657 13.053383 0.000000 10 C 3.213015 2.969889 4.411982 10.375389 0.000000 11 C 2.488334 4.469042 5.834455 10.047121 1.555562 12 C 3.591855 2.427778 3.601612 10.461398 1.547727 13 C 4.647754 3.294024 4.151080 11.798180 1.531823 14 C 2.992566 5.403209 6.895977 10.063242 2.546839 15 C 1.296372 4.946059 6.476778 8.869482 2.534488 16 C 5.514888 4.082816 4.243685 12.912058 2.561590 17 C 5.450030 3.618737 4.525166 12.160169 2.551339 18 C 1.380664 6.099186 7.854018 6.862615 4.405224 19 C 6.840254 4.972888 4.702954 14.201795 3.854640 20 C 6.787294 4.587617 4.959602 13.510380 3.842477 21 C 6.102284 2.198889 1.322884 12.519913 3.526189 22 C 2.315815 6.493649 7.949214 7.761744 4.760266 23 C 7.360933 5.157849 5.022054 14.446036 4.320756 24 C 2.460670 6.876057 8.792987 5.387731 5.527261 25 C 6.533002 1.321992 1.355537 12.114287 4.072712 26 C 3.739888 8.073933 9.903717 4.831544 6.815690 27 C 2.842166 6.700558 8.798357 4.832249 5.589733 28 C 4.878115 8.966667 10.885096 3.509109 7.921708 29 C 4.226461 7.748144 9.886523 3.508771 6.890828 30 C 5.071104 8.820014 10.876316 2.595985 7.953024 31 C 6.475042 9.979707 12.061772 1.158054 9.283230 32 H 3.328726 4.933639 5.913545 10.941380 2.140798 33 H 3.036074 2.721165 4.204820 9.490985 2.159727 34 H 3.997841 3.302551 3.914442 11.069083 2.200615 35 H 2.752184 5.337383 7.093713 9.272767 2.810000 36 H 4.032612 5.492250 6.787107 11.025761 2.769229 37 H 3.215121 6.409206 7.848726 10.085255 3.494362 38 H 3.798609 2.054951 4.152481 9.742893 1.936758 39 H 5.212533 3.575640 4.906691 11.446105 2.725144 40 H 7.583317 5.776813 5.185212 15.052503 4.715148 41 H 7.523226 5.201952 5.603940 13.908997 4.717967 42 H 6.402002 3.226326 2.155210 13.075759 3.916650 43 H 3.358726 7.324275 8.676908 7.724879 5.770726 44 H 7.266049 2.101914 2.151016 12.363388 4.910842 45 H 4.092521 8.464606 10.136519 5.635981 7.100452 46 H 2.469933 5.935509 8.095170 5.651433 4.806776 47 H 5.842847 9.923476 11.779774 3.488965 8.902719 48 H 4.861746 7.896825 10.098063 3.487767 7.225407 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902282 3.059712 0.000000 15 C 1.507547 2.889625 3.861742 2.489914 0.000000 16 C 3.167170 3.064996 1.393648 3.840432 4.494161 17 C 3.548720 3.660776 1.395492 3.583428 4.888811 18 C 3.670999 4.425492 5.880541 4.269912 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829519 20 C 4.723227 4.816233 2.436807 4.643016 6.145021 21 C 4.797929 2.527923 3.431184 6.002914 5.394143 22 C 3.914102 4.506452 6.162371 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161710 6.512798 24 C 4.940130 5.573222 7.019832 5.312447 3.585361 25 C 5.598245 3.473894 4.010409 6.515991 6.180260 26 C 6.159325 6.718539 8.317242 6.569409 4.720261 27 C 5.225437 5.825475 7.025055 5.364889 4.127873 28 C 7.354485 7.858203 9.422651 7.643696 5.971465 29 C 6.588828 7.107239 8.299313 6.631947 5.513515 30 C 7.537653 8.026566 9.413854 7.669601 6.301485 31 C 8.921572 9.364565 10.722445 8.981612 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897557 4.203640 3.033773 35 H 2.160619 4.172501 3.509753 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722376 38 H 3.227567 2.450112 2.685729 3.766531 3.750315 39 H 3.735346 3.917147 2.133605 3.577867 4.908519 40 H 5.159344 5.044443 3.426075 5.645408 6.479982 41 H 5.604230 5.735567 3.423561 5.339519 6.999165 42 H 4.942071 2.860788 3.752221 6.229843 5.529016 43 H 4.948849 5.364157 7.159071 5.825736 3.494277 44 H 6.457699 4.456991 4.797618 7.243174 7.037811 45 H 6.334157 6.888492 8.583721 6.863458 4.839117 46 H 4.581201 5.216552 6.173964 4.623380 3.728222 47 H 8.291626 8.766150 10.410433 8.612442 6.866410 48 H 7.060606 7.544453 8.550618 6.972580 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402354 4.185115 6.870459 4.129390 4.804894 22 C 6.652443 7.247173 1.368380 8.008080 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745841 1.475048 9.258358 9.117001 25 C 4.534501 4.153218 7.384871 5.130988 4.785578 26 C 9.126022 9.106639 2.508039 10.487483 10.473718 27 C 8.099620 7.516348 2.484433 9.395693 8.888632 28 C 10.322054 10.101083 3.778904 11.674912 11.479507 29 C 9.423133 8.687901 3.763851 10.700841 10.047469 30 C 10.454442 9.913562 4.266656 11.771161 11.286222 31 C 11.808446 11.139271 5.704570 13.109707 12.500546 32 H 2.766011 3.846956 4.314983 3.986053 4.811898 33 H 4.123140 4.470986 3.660357 5.449164 5.722578 34 H 2.941984 4.210033 4.681538 4.229804 5.209822 35 H 4.551007 3.774222 4.071748 5.567079 4.933139 36 H 3.380589 2.959058 5.335421 4.155650 3.803337 37 H 4.574050 4.589826 4.289933 5.531757 5.540667 38 H 3.962581 2.851109 4.918159 5.012432 4.165155 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335838 4.693609 7.095667 3.997788 5.204848 43 H 7.568029 8.282264 2.213721 8.915170 9.545097 44 H 5.408741 4.672489 8.125404 5.877648 5.188103 45 H 9.249412 9.498269 2.735432 10.614256 10.840254 46 H 7.331020 6.551323 2.673530 8.582149 7.912589 47 H 11.258033 11.134459 4.655150 12.619841 12.511579 48 H 9.762341 8.771807 4.633909 10.984347 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838240 0.000000 23 C 4.756496 8.826321 0.000000 24 C 7.935168 2.536642 9.768460 0.000000 25 C 2.091578 7.702572 5.217710 8.163410 0.000000 26 C 9.018946 3.022463 11.072258 1.401382 9.328787 27 C 8.101109 3.766793 9.714268 1.400870 7.981299 28 C 10.095386 4.404269 12.175057 2.421977 10.203088 29 C 9.281997 4.948106 10.949105 2.422059 8.982844 30 C 10.213309 5.202951 12.118632 2.791746 10.045061 31 C 11.475709 6.616685 13.395648 4.229676 11.164092 32 H 4.769706 4.230425 4.838896 5.697233 5.924831 33 H 3.245650 3.817522 6.102003 4.693248 3.888716 34 H 2.642699 4.445457 5.187965 5.972827 4.134719 35 H 6.321400 4.870228 5.693615 4.863817 6.510950 36 H 5.984408 5.798426 4.302193 6.375511 6.461836 37 H 6.875093 4.677662 5.930527 5.330750 7.535812 38 H 3.770807 5.622419 5.056708 5.623463 3.250877 39 H 4.680258 7.217227 3.372224 7.354263 4.237619 40 H 4.581653 8.524819 2.163075 9.987063 5.829759 41 H 5.641588 9.388893 2.141564 9.781133 5.299667 42 H 1.081186 6.862525 4.882268 8.274439 3.152496 43 H 7.558051 1.079927 9.796974 2.941673 8.488657 44 H 3.135929 8.551845 5.751157 8.775385 1.080509 45 H 9.163379 2.726811 11.317340 2.162018 9.695119 46 H 7.455839 4.031226 8.803509 2.146726 7.219657 47 H 10.969764 5.068016 13.169675 3.406306 11.139788 48 H 9.611260 5.890362 11.100870 3.406729 9.087145 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805464 6.152686 8.075678 7.531708 8.391818 33 H 5.793265 4.972683 6.892835 6.217038 7.073924 34 H 7.003610 6.440592 8.236067 7.761899 8.569074 35 H 6.184226 4.662869 7.124714 5.846248 6.978732 36 H 7.651225 6.349741 8.708954 7.585327 8.679113 37 H 6.461399 5.534636 7.555058 6.775395 7.690705 38 H 6.962328 5.267839 7.825234 6.357864 7.561289 39 H 8.745062 6.945650 9.631577 8.025274 9.311013 40 H 11.157977 10.231103 12.393770 11.563087 12.578292 41 H 11.162397 9.422333 12.094473 10.502119 11.793594 42 H 9.288460 8.601707 10.444501 9.837273 10.692714 43 H 2.915980 4.304282 4.246653 5.302435 5.276818 44 H 9.947484 8.449284 10.720978 9.341893 10.443027 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399583 3.328944 0.000000 34 H 9.947784 2.561957 1.782522 0.000000 35 H 8.227314 3.061646 4.270103 4.699877 0.000000 36 H 9.963707 2.502275 4.748157 4.521660 1.777465 37 H 9.003306 2.488040 4.909276 4.831443 1.774747 38 H 8.741804 4.038729 2.568324 3.507205 3.450934 39 H 10.468005 4.301444 4.513825 4.670692 3.444675 40 H 13.943331 4.520774 6.127507 4.696194 6.453149 41 H 12.943793 5.786135 6.577153 6.217230 5.484381 42 H 12.001803 4.678408 3.636341 2.534593 6.707246 43 H 6.618867 5.166483 4.632386 5.207298 5.932827 44 H 11.473960 6.864977 4.778356 5.186518 7.124877 45 H 4.587330 6.825709 5.997506 7.007488 6.639637 46 H 4.600625 5.592881 4.469295 5.940817 3.822505 47 H 2.674411 8.950986 7.787411 9.076053 8.139429 48 H 2.673186 8.068172 6.702807 8.301824 6.074617 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801384 0.000000 39 H 3.096275 4.633116 2.389499 0.000000 40 H 4.974721 6.200475 5.988229 4.955803 0.000000 41 H 4.460770 6.230381 4.724363 2.501723 4.297704 42 H 6.205041 6.991432 4.582138 5.346088 4.212828 43 H 6.842647 5.654767 6.600763 8.272186 9.365786 44 H 7.148665 8.296918 3.767896 4.598421 6.605083 45 H 7.950905 6.661130 7.482269 9.248854 11.196938 46 H 5.533753 4.945386 4.346686 5.923817 9.469183 47 H 9.689196 8.460562 8.859444 10.691159 13.301582 48 H 7.840867 7.199135 6.450470 8.003919 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127711 0.000000 43 H 10.431290 7.513824 0.000000 44 H 5.502443 4.168940 9.341243 0.000000 45 H 11.600564 9.311155 2.266882 10.393123 0.000000 46 H 8.400487 8.023767 4.774192 7.656015 4.295454 47 H 13.147593 11.272093 4.702549 11.668183 2.461195 48 H 10.446488 10.257017 6.322320 9.331710 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305844379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000766 -0.000003135 -0.000001957 2 9 0.000000525 -0.000002435 -0.000000111 3 9 -0.000000299 0.000001287 0.000000672 4 8 -0.000000333 0.000001427 0.000000719 5 7 0.000000030 -0.000001200 0.000003140 6 7 0.000000158 -0.000000142 -0.000001533 7 7 -0.000000178 0.000000316 0.000003946 8 7 -0.000000091 -0.000001392 0.000005230 9 7 -0.000000501 0.000002748 -0.000001156 10 6 -0.000000017 0.000000007 0.000000243 11 6 0.000000171 -0.000000402 -0.000001537 12 6 0.000000234 -0.000001447 0.000001462 13 6 -0.000000092 0.000000371 0.000000427 14 6 -0.000000045 0.000001035 -0.000002748 15 6 0.000000341 -0.000001112 -0.000001688 16 6 0.000000158 -0.000000862 0.000000160 17 6 -0.000000461 0.000001928 0.000000663 18 6 0.000000325 -0.000001117 -0.000001757 19 6 0.000000108 -0.000000613 0.000000258 20 6 -0.000000528 0.000002266 0.000000795 21 6 0.000000135 -0.000001924 0.000003962 22 6 0.000000715 -0.000002806 -0.000001967 23 6 -0.000000246 0.000000978 0.000000558 24 6 0.000000145 -0.000000304 -0.000001620 25 6 -0.000000389 0.000000133 0.000005322 26 6 0.000000331 -0.000001122 -0.000002029 27 6 -0.000000218 0.000001282 -0.000001033 28 6 0.000000197 -0.000000339 -0.000001832 29 6 -0.000000437 0.000002090 -0.000001019 30 6 -0.000000239 0.000001261 -0.000001330 31 6 -0.000000254 0.000002119 -0.000001302 32 1 0.000000402 -0.000001436 -0.000001917 33 1 0.000000201 -0.000001414 0.000001590 34 1 0.000000473 -0.000002599 0.000001040 35 1 -0.000000269 0.000002003 -0.000002400 36 1 -0.000000140 0.000001473 -0.000002683 37 1 0.000000114 0.000000663 -0.000004020 38 1 -0.000000419 0.000001540 0.000001899 39 1 -0.000000661 0.000002903 0.000000840 40 1 0.000000328 -0.000001601 0.000000100 41 1 -0.000000786 0.000003490 0.000001028 42 1 0.000000434 -0.000003161 0.000003451 43 1 0.000000904 -0.000003740 -0.000002076 44 1 -0.000000590 0.000001016 0.000006230 45 1 0.000000647 -0.000002350 -0.000002449 46 1 -0.000000347 0.000001926 -0.000000777 47 1 0.000000349 -0.000000956 -0.000002227 48 1 -0.000000651 0.000003350 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001714 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 0.000000048 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 84 DE= 3.68D-11 DEPred=-2.27D-12 R=-1.62D+01 Trust test=-1.62D+01 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00095 0.00263 0.00304 0.00458 0.00587 Eigenvalues --- 0.00852 0.00945 0.01332 0.01487 0.01488 Eigenvalues --- 0.01576 0.01841 0.01954 0.02094 0.02112 Eigenvalues --- 0.02149 0.02154 0.02186 0.02190 0.02196 Eigenvalues --- 0.02199 0.02211 0.02216 0.02236 0.02243 Eigenvalues --- 0.02274 0.02277 0.02285 0.02309 0.02471 Eigenvalues --- 0.02490 0.02514 0.02778 0.02819 0.04055 Eigenvalues --- 0.04888 0.05133 0.05296 0.05636 0.05699 Eigenvalues --- 0.05721 0.05830 0.06735 0.07087 0.07285 Eigenvalues --- 0.07805 0.08473 0.08775 0.09254 0.12296 Eigenvalues --- 0.14378 0.15059 0.15136 0.15927 0.15979 Eigenvalues --- 0.15995 0.16000 0.16004 0.16008 0.16016 Eigenvalues --- 0.16022 0.16039 0.16094 0.16307 0.17282 Eigenvalues --- 0.17594 0.20038 0.20353 0.21087 0.21986 Eigenvalues --- 0.22491 0.22745 0.23105 0.23723 0.24082 Eigenvalues --- 0.24290 0.24398 0.24900 0.24961 0.25064 Eigenvalues --- 0.25319 0.25966 0.26310 0.26837 0.27942 Eigenvalues --- 0.28494 0.28835 0.29700 0.30990 0.31580 Eigenvalues --- 0.32559 0.33686 0.34098 0.34218 0.34563 Eigenvalues --- 0.34575 0.34628 0.34906 0.35027 0.35185 Eigenvalues --- 0.35459 0.35483 0.35543 0.35609 0.35674 Eigenvalues --- 0.35707 0.35729 0.35939 0.36199 0.36513 Eigenvalues --- 0.37111 0.40190 0.40823 0.42026 0.42616 Eigenvalues --- 0.43028 0.43470 0.44380 0.45930 0.46235 Eigenvalues --- 0.46618 0.46833 0.47313 0.47528 0.47717 Eigenvalues --- 0.48270 0.49535 0.50248 0.50485 0.52356 Eigenvalues --- 0.52937 0.53349 0.55273 0.56524 0.60595 Eigenvalues --- 0.63492 0.65881 1.30077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.86221713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19159 0.80841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.765740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550230 2.613106 2 9 0 -3.555637 -0.925043 1.740163 3 9 0 -6.938571 -0.986896 -1.491861 4 8 0 -0.783426 0.307268 -1.221410 5 7 0 -2.204348 2.004700 0.784770 6 7 0 1.569342 -1.036724 0.238607 7 7 0 -1.995099 2.742732 -0.324959 8 7 0 -3.830408 3.466184 0.764839 9 7 0 8.697221 0.779590 -1.731495 10 6 0 -1.506736 -0.179296 -0.116407 11 6 0 -0.867494 -1.537586 0.291261 12 6 0 -1.388215 0.834171 1.047336 13 6 0 -2.976246 -0.397455 -0.489806 14 6 0 -0.783599 -2.491043 -0.903353 15 6 0 0.498881 -1.349178 0.899716 16 6 0 -3.934663 -0.764737 0.452952 17 6 0 -3.420155 -0.237146 -1.803063 18 6 0 2.669322 -0.932468 1.066501 19 6 0 -5.270034 -0.968932 0.152498 20 6 0 -4.751859 -0.432998 -2.158326 21 6 0 -3.307288 2.438479 1.413058 22 6 0 2.416519 -1.173452 2.389559 23 6 0 -5.651666 -0.795627 -1.169316 24 6 0 3.974130 -0.574150 0.479262 25 6 0 -2.994011 3.608052 -0.292419 26 6 0 5.158277 -0.666271 1.223023 27 6 0 4.034623 -0.132284 -0.848719 28 6 0 6.375585 -0.316951 0.660460 29 6 0 5.247470 0.218047 -1.422685 30 6 0 6.421304 0.127372 -0.666623 31 6 0 7.681993 0.488632 -1.256368 32 1 0 -1.519274 -1.969134 1.058046 33 1 0 -0.343965 1.144540 1.132530 34 1 0 -1.719486 0.407370 1.993870 35 1 0 -0.125533 -2.073288 -1.665979 36 1 0 -1.773750 -2.651115 -1.336015 37 1 0 -0.383484 -3.455187 -0.582677 38 1 0 -1.026872 1.242009 -1.341418 39 1 0 -2.694951 0.040083 -2.559034 40 1 0 -5.980308 -1.249777 0.919856 41 1 0 -5.093319 -0.309570 -3.178866 42 1 0 -3.675413 1.985385 2.323087 43 1 0 3.095857 -1.143152 3.228501 44 1 0 -3.115504 4.364835 -1.054009 45 1 0 5.135492 -1.024535 2.246382 46 1 0 3.117833 -0.065132 -1.422340 47 1 0 7.289728 -0.391443 1.238441 48 1 0 5.291176 0.562168 -2.449897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531037 4.239654 6.295539 0.000000 5 N 4.975620 3.364841 6.045292 2.987483 0.000000 6 N 2.561240 5.341587 8.682257 3.077902 4.877427 7 N 5.885761 4.489163 6.301563 2.864134 1.349064 8 N 7.045244 4.506621 5.880756 4.817472 2.186414 9 N 9.345176 12.848764 15.737087 9.506100 11.255074 10 C 3.802558 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387201 3.818183 12 C 3.569864 2.876206 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138205 6.363371 2.816329 5.007994 15 C 1.744520 4.162374 7.820906 2.981158 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219731 3.611926 3.610847 2.754460 3.633311 18 C 2.534987 6.261309 9.942826 4.323534 5.697279 19 C 6.536942 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144185 4.592821 21 C 5.820461 3.388503 5.775635 4.225205 1.341412 22 C 1.715252 6.012493 10.130050 5.046907 5.833387 23 C 7.480775 3.588196 1.340426 4.991879 4.852246 24 C 3.981017 7.642670 11.096969 5.128696 6.702044 25 C 7.009189 4.999577 6.173472 4.079814 2.086778 26 C 4.698377 8.733081 12.401900 6.498220 7.844387 27 C 4.972928 8.058711 11.025197 4.852391 6.794096 28 C 6.073654 10.008233 13.503632 7.428494 8.889363 29 C 6.290336 9.423639 12.245663 6.034913 7.974621 30 C 6.755900 10.316955 13.431637 7.228297 8.946104 31 C 8.189583 11.715887 14.696718 8.467434 10.208058 32 H 2.789336 2.387925 6.069234 3.304451 4.041703 33 H 3.266278 3.868751 7.410754 2.536767 2.078903 34 H 3.217822 2.282792 6.429085 3.350262 2.061184 35 H 4.400576 4.968490 6.901308 2.509484 5.192074 36 H 4.818513 3.951876 5.428563 3.121844 5.134176 37 H 3.891688 4.675444 7.063161 3.837187 5.915727 38 H 5.159574 4.537280 6.319718 0.973349 2.547317 39 H 6.419042 4.489470 4.494647 2.348309 3.909148 40 H 6.954445 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423321 42 H 5.678138 2.970645 5.834079 4.872692 2.128573 43 H 2.451378 6.819464 11.090355 6.079001 6.631211 44 H 7.964986 5.998660 6.591554 4.682997 3.127547 45 H 4.424012 8.706428 12.639576 6.988052 8.073774 46 H 4.904936 7.434789 10.098800 3.924140 6.122185 47 H 6.774502 10.870069 14.500124 8.468464 9.802285 48 H 7.116493 9.901238 12.364633 6.202817 8.290166 6 7 8 9 10 6 N 0.000000 7 N 5.225623 0.000000 8 N 7.050561 2.253753 0.000000 9 N 7.614917 10.961659 13.053389 0.000000 10 C 3.213016 2.969889 4.411981 10.375389 0.000000 11 C 2.488334 4.469042 5.834454 10.047120 1.555562 12 C 3.591857 2.427778 3.601612 10.461401 1.547727 13 C 4.647754 3.294025 4.151077 11.798180 1.531823 14 C 2.992565 5.403210 6.895975 10.063240 2.546839 15 C 1.296372 4.946059 6.476778 8.869482 2.534488 16 C 5.514888 4.082817 4.243682 12.912059 2.561590 17 C 5.450030 3.618737 4.525161 12.160168 2.551339 18 C 1.380664 6.099187 7.854020 6.862616 4.405224 19 C 6.840254 4.972888 4.702950 14.201795 3.854640 20 C 6.787294 4.587617 4.959596 13.510378 3.842477 21 C 6.102285 2.198889 1.322884 12.519918 3.526187 22 C 2.315815 6.493648 7.949216 7.761745 4.760266 23 C 7.360933 5.157849 5.022048 14.446035 4.320756 24 C 2.460670 6.876058 8.792990 5.387731 5.527262 25 C 6.533003 1.321992 1.355537 12.114291 4.072711 26 C 3.739889 8.073930 9.903716 4.831544 6.815689 27 C 2.842165 6.700566 8.798367 4.832249 5.589736 28 C 4.878116 8.966664 10.885096 3.509109 7.921708 29 C 4.226461 7.748151 9.886533 3.508771 6.890830 30 C 5.071104 8.820016 10.876321 2.595985 7.953024 31 C 6.475042 9.979709 12.061778 1.158054 9.283231 32 H 3.328726 4.933639 5.913544 10.941380 2.140798 33 H 3.036076 2.721164 4.204820 9.490989 2.159727 34 H 3.997843 3.302551 3.914442 11.069087 2.200615 35 H 2.752183 5.337383 7.093711 9.272766 2.810000 36 H 4.032611 5.492251 6.787104 11.025760 2.769229 37 H 3.215120 6.409206 7.848724 10.085252 3.494362 38 H 3.798609 2.054951 4.152480 9.742894 1.936758 39 H 5.212533 3.575640 4.906686 11.446103 2.725144 40 H 7.583317 5.776814 5.185209 15.052503 4.715148 41 H 7.523226 5.201952 5.603934 13.908995 4.717967 42 H 6.402004 3.226326 2.155210 13.075766 3.916648 43 H 3.358726 7.324275 8.676910 7.724880 5.770726 44 H 7.266050 2.101914 2.151016 12.363391 4.910841 45 H 4.092522 8.464598 10.136514 5.635981 7.100450 46 H 2.469932 5.935522 8.095184 5.651433 4.806780 47 H 5.842848 9.923471 11.779772 3.488965 8.902718 48 H 4.861745 7.896836 10.098076 3.487767 7.225410 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840431 4.494161 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425493 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829520 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797928 2.527923 3.431181 6.002912 5.394143 22 C 3.914102 4.506452 6.162371 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161710 6.512798 24 C 4.940130 5.573224 7.019832 5.312447 3.585361 25 C 5.598245 3.473894 4.010407 6.515990 6.180260 26 C 6.159326 6.718538 8.317242 6.569411 4.720261 27 C 5.225436 5.825481 7.025056 5.364885 4.127872 28 C 7.354486 7.858203 9.422650 7.643697 5.971465 29 C 6.588827 7.107245 8.299313 6.631943 5.513514 30 C 7.537653 8.026569 9.413854 7.669600 6.301485 31 C 8.921572 9.364568 10.722445 8.981611 7.721616 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642579 34 H 2.721694 1.089874 2.897557 4.203640 3.033774 35 H 2.160619 4.172501 3.509752 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722376 38 H 3.227567 2.450112 2.685730 3.766532 3.750315 39 H 3.735347 3.917147 2.133605 3.577869 4.908519 40 H 5.159344 5.044443 3.426075 5.645407 6.479983 41 H 5.604230 5.735567 3.423561 5.339520 6.999166 42 H 4.942069 2.860788 3.752217 6.229841 5.529016 43 H 4.948849 5.364158 7.159071 5.825736 3.494276 44 H 6.457699 4.456991 4.797617 7.243173 7.037810 45 H 6.334159 6.888487 8.583720 6.863463 4.839119 46 H 4.581199 5.216562 6.173966 4.623372 3.728221 47 H 8.291626 8.766148 10.410432 8.612445 6.866411 48 H 7.060605 7.544461 8.550620 6.972574 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402352 4.185110 6.870462 4.129387 4.804889 22 C 6.652443 7.247173 1.368380 8.008081 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745840 1.475048 9.258359 9.117000 25 C 4.534500 4.153215 7.384871 5.130986 4.785575 26 C 9.126022 9.106638 2.508039 10.487483 10.473717 27 C 8.099621 7.516348 2.484433 9.395694 8.888631 28 C 10.322054 10.101082 3.778904 11.674912 11.479506 29 C 9.423134 8.687901 3.763852 10.700842 10.047468 30 C 10.454443 9.913561 4.266656 11.771161 11.286221 31 C 11.808447 11.139270 5.704570 13.109707 12.500545 32 H 2.766011 3.846957 4.314984 3.986054 4.811899 33 H 4.123140 4.470986 3.660358 5.449164 5.722578 34 H 2.941984 4.210033 4.681540 4.229804 5.209821 35 H 4.551006 3.774221 4.071748 5.567078 4.933138 36 H 3.380588 2.959059 5.335421 4.155649 3.803337 37 H 4.574049 4.589826 4.289932 5.531756 5.540668 38 H 3.962581 2.851109 4.918158 5.012432 4.165155 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335834 4.693604 7.095670 3.997782 5.204842 43 H 7.568030 8.282264 2.213721 8.915171 9.545097 44 H 5.408740 4.672487 8.125404 5.877647 5.188100 45 H 9.249411 9.498268 2.735433 10.614256 10.840253 46 H 7.331022 6.551323 2.673530 8.582150 7.912589 47 H 11.258033 11.134458 4.655150 12.619841 12.511578 48 H 9.762342 8.771807 4.633909 10.984348 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756491 8.826321 0.000000 24 C 7.935172 2.536642 9.768460 0.000000 25 C 2.091578 7.702572 5.217708 8.163412 0.000000 26 C 9.018945 3.022462 11.072258 1.401382 9.328784 27 C 8.101117 3.766794 9.714268 1.400870 7.981308 28 C 10.095386 4.404269 12.175056 2.421977 10.203086 29 C 9.282006 4.948106 10.949105 2.422059 8.982853 30 C 10.213314 5.202951 12.118632 2.791746 10.045064 31 C 11.475715 6.616686 13.395647 4.229677 11.164096 32 H 4.769704 4.230426 4.838897 5.697233 5.924830 33 H 3.245651 3.817523 6.102003 4.693251 3.888716 34 H 2.642699 4.445459 5.187965 5.972829 4.134719 35 H 6.321398 4.870228 5.693614 4.863816 6.510949 36 H 5.984405 5.798425 4.302192 6.375511 6.461835 37 H 6.875092 4.677661 5.930527 5.330749 7.535811 38 H 3.770806 5.622418 5.056709 5.623463 3.250876 39 H 4.680254 7.217226 3.372224 7.354262 4.237616 40 H 4.581650 8.524820 2.163075 9.987064 5.829759 41 H 5.641582 9.388893 2.141564 9.781132 5.299664 42 H 1.081186 6.862528 4.882262 8.274444 3.152496 43 H 7.558053 1.079927 9.796975 2.941673 8.488658 44 H 3.135929 8.551845 5.751155 8.775386 1.080509 45 H 9.163374 2.726810 11.317340 2.162018 9.695112 46 H 7.455852 4.031227 8.803509 2.146726 7.219670 47 H 10.969762 5.068015 13.169675 3.406306 11.139783 48 H 9.611272 5.890362 11.100869 3.406729 9.087158 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152685 8.075679 7.531707 8.391817 33 H 5.793263 4.972691 6.892834 6.217046 7.073927 34 H 7.003609 6.440598 8.236068 7.761905 8.569078 35 H 6.184228 4.662864 7.124716 5.846243 6.978731 36 H 7.651227 6.349737 8.708955 7.585323 8.679112 37 H 6.461402 5.534630 7.555060 6.775389 7.690703 38 H 6.962325 5.267842 7.825232 6.357867 7.561289 39 H 8.745060 6.945650 9.631575 8.025273 9.311012 40 H 11.157978 10.231104 12.393771 11.563088 12.578292 41 H 11.162396 9.422332 12.094472 10.502118 11.793593 42 H 9.288460 8.601716 10.444503 9.837283 10.692720 43 H 2.915979 4.304283 4.246653 5.302436 5.276819 44 H 9.947480 8.449292 10.720975 9.341901 10.443030 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399587 3.328944 0.000000 34 H 9.947787 2.561957 1.782522 0.000000 35 H 8.227312 3.061646 4.270104 4.699877 0.000000 36 H 9.963706 2.502275 4.748158 4.521660 1.777465 37 H 9.003304 2.488040 4.909276 4.831443 1.774747 38 H 8.741804 4.038729 2.568323 3.507205 3.450934 39 H 10.468004 4.301445 4.513824 4.670692 3.444676 40 H 13.943331 4.520774 6.127508 4.696194 6.453147 41 H 12.943791 5.786136 6.577153 6.217230 5.484380 42 H 12.001810 4.678406 3.636343 2.534593 6.707244 43 H 6.618868 5.166483 4.632386 5.207299 5.932827 44 H 11.473964 6.864976 4.778356 5.186518 7.124876 45 H 4.587330 6.825710 5.997500 7.007485 6.639641 46 H 4.600625 5.592879 4.469308 5.940826 3.822496 47 H 2.674411 8.950987 7.787408 9.076052 8.139432 48 H 2.673186 8.068171 6.702817 8.301832 6.074610 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964123 4.801384 0.000000 39 H 3.096277 4.633117 2.389498 0.000000 40 H 4.974719 6.200475 5.988229 4.955803 0.000000 41 H 4.460771 6.230382 4.724363 2.501723 4.297704 42 H 6.205037 6.991429 4.582137 5.346084 4.212822 43 H 6.842647 5.654767 6.600761 8.272186 9.365788 44 H 7.148664 8.296917 3.767895 4.598418 6.605083 45 H 7.950909 6.661136 7.482264 9.248853 11.196938 46 H 5.533746 4.945374 4.346694 5.923817 9.469184 47 H 9.689198 8.460566 8.859440 10.691157 13.301582 48 H 7.840861 7.199126 6.450476 8.003918 11.903140 41 42 43 44 45 41 H 0.000000 42 H 6.127705 0.000000 43 H 10.431290 7.513828 0.000000 44 H 5.502439 4.168940 9.341243 0.000000 45 H 11.600564 9.311152 2.266879 10.393115 0.000000 46 H 8.400486 8.023779 4.774194 7.656028 4.295454 47 H 13.147591 11.272093 4.702548 11.668177 2.461195 48 H 10.446486 10.257029 6.322321 9.331723 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306258289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000784 -0.000003123 -0.000001966 2 9 0.000000511 -0.000002414 -0.000000128 3 9 -0.000000312 0.000001278 0.000000665 4 8 -0.000000345 0.000001420 0.000000712 5 7 -0.000000001 -0.000001179 0.000003082 6 7 0.000000143 -0.000000182 -0.000001584 7 7 -0.000000265 0.000000206 0.000003915 8 7 -0.000000068 -0.000001281 0.000005308 9 7 -0.000000487 0.000002749 -0.000001160 10 6 -0.000000010 0.000000012 0.000000269 11 6 0.000000174 -0.000000423 -0.000001562 12 6 0.000000200 -0.000001427 0.000001458 13 6 -0.000000111 0.000000364 0.000000413 14 6 -0.000000050 0.000001034 -0.000002755 15 6 0.000000326 -0.000001099 -0.000001668 16 6 0.000000182 -0.000000863 0.000000172 17 6 -0.000000445 0.000001927 0.000000680 18 6 0.000000323 -0.000001127 -0.000001716 19 6 0.000000105 -0.000000604 0.000000252 20 6 -0.000000514 0.000002258 0.000000789 21 6 0.000000200 -0.000001971 0.000003989 22 6 0.000000699 -0.000002789 -0.000001926 23 6 -0.000000234 0.000000978 0.000000580 24 6 0.000000165 -0.000000305 -0.000001612 25 6 -0.000000339 0.000000123 0.000005302 26 6 0.000000367 -0.000001163 -0.000002014 27 6 -0.000000217 0.000001339 -0.000001067 28 6 0.000000215 -0.000000338 -0.000001960 29 6 -0.000000324 0.000002133 -0.000000950 30 6 -0.000000149 0.000001288 -0.000001380 31 6 -0.000000445 0.000002068 -0.000001216 32 1 0.000000404 -0.000001439 -0.000001917 33 1 0.000000202 -0.000001412 0.000001595 34 1 0.000000474 -0.000002601 0.000001035 35 1 -0.000000272 0.000002003 -0.000002396 36 1 -0.000000137 0.000001474 -0.000002682 37 1 0.000000116 0.000000664 -0.000004018 38 1 -0.000000418 0.000001544 0.000001897 39 1 -0.000000666 0.000002892 0.000000840 40 1 0.000000329 -0.000001596 0.000000100 41 1 -0.000000788 0.000003480 0.000001022 42 1 0.000000439 -0.000003143 0.000003466 43 1 0.000000902 -0.000003732 -0.000002086 44 1 -0.000000594 0.000001029 0.000006226 45 1 0.000000642 -0.000002392 -0.000002461 46 1 -0.000000372 0.000001960 -0.000000767 47 1 0.000000336 -0.000000999 -0.000002235 48 1 -0.000000674 0.000003378 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000024 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 85 DE= 0.00D+00 DEPred=-7.77D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00144 0.00249 0.00352 0.00469 0.00573 Eigenvalues --- 0.00868 0.00938 0.01281 0.01472 0.01489 Eigenvalues --- 0.01580 0.01841 0.01954 0.02094 0.02112 Eigenvalues --- 0.02149 0.02155 0.02185 0.02189 0.02196 Eigenvalues --- 0.02200 0.02211 0.02216 0.02236 0.02242 Eigenvalues --- 0.02272 0.02276 0.02285 0.02307 0.02446 Eigenvalues --- 0.02496 0.02513 0.02781 0.02812 0.04059 Eigenvalues --- 0.04875 0.05115 0.05287 0.05636 0.05695 Eigenvalues --- 0.05719 0.05838 0.06716 0.06956 0.07096 Eigenvalues --- 0.07763 0.08438 0.08731 0.09234 0.12201 Eigenvalues --- 0.13898 0.14943 0.15160 0.15928 0.15980 Eigenvalues --- 0.15995 0.16000 0.16004 0.16008 0.16014 Eigenvalues --- 0.16020 0.16039 0.16095 0.16293 0.17274 Eigenvalues --- 0.17486 0.19735 0.20372 0.20796 0.21983 Eigenvalues --- 0.22454 0.22746 0.23102 0.23727 0.24068 Eigenvalues --- 0.24279 0.24410 0.24897 0.24961 0.25057 Eigenvalues --- 0.25324 0.25961 0.26306 0.26817 0.27903 Eigenvalues --- 0.28277 0.28858 0.29651 0.31049 0.31403 Eigenvalues --- 0.32505 0.33622 0.34085 0.34233 0.34551 Eigenvalues --- 0.34575 0.34635 0.34908 0.35022 0.35108 Eigenvalues --- 0.35451 0.35483 0.35525 0.35610 0.35659 Eigenvalues --- 0.35699 0.35730 0.35939 0.36193 0.36520 Eigenvalues --- 0.37011 0.40042 0.40643 0.42036 0.42449 Eigenvalues --- 0.42871 0.43413 0.44306 0.45900 0.46159 Eigenvalues --- 0.46610 0.46820 0.47294 0.47510 0.47694 Eigenvalues --- 0.48263 0.49425 0.49895 0.50410 0.52379 Eigenvalues --- 0.52933 0.53325 0.55268 0.56523 0.60480 Eigenvalues --- 0.63535 0.65870 1.30095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.32748164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65765 0.34235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 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2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 -0.00000 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A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 0.00000 -0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A78 2.08713 0.00000 -0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 -0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 -0.00000 -0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00612 0.00000 -0.00000 0.00000 0.00000 -0.00611 D4 3.12663 0.00000 -0.00000 0.00000 0.00000 3.12663 D5 -2.90048 -0.00000 -0.00000 0.00000 0.00000 -2.90048 D6 -0.82162 0.00000 -0.00000 0.00000 0.00000 -0.82161 D7 1.30042 0.00000 -0.00000 0.00000 0.00000 1.30042 D8 3.02897 0.00000 0.00000 -0.00000 -0.00000 3.02896 D9 0.01399 -0.00000 -0.00000 0.00000 0.00000 0.01399 D10 -1.01983 0.00000 0.00000 -0.00000 -0.00000 -1.01983 D11 1.05757 0.00000 0.00000 -0.00000 -0.00000 1.05757 D12 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12688 D13 1.96657 0.00000 0.00000 -0.00001 -0.00000 1.96657 D14 -2.23921 0.00000 0.00000 -0.00001 -0.00000 -2.23922 D15 -0.16990 0.00000 0.00000 -0.00001 -0.00000 -0.16990 D16 -0.01981 0.00000 0.00000 0.00000 0.00000 -0.01981 D17 3.12901 -0.00000 0.00000 -0.00000 -0.00000 3.12901 D18 -3.01908 0.00000 -0.00000 0.00000 0.00000 -3.01908 D19 0.12973 -0.00000 -0.00000 0.00000 0.00000 0.12973 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D22 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 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D43 1.25780 0.00000 -0.00000 0.00000 0.00000 1.25780 D44 -0.85350 -0.00000 -0.00000 0.00000 0.00000 -0.85350 D45 -0.83213 -0.00000 -0.00000 0.00000 0.00000 -0.83213 D46 -2.91256 0.00000 -0.00000 0.00000 0.00000 -2.91256 D47 1.25933 -0.00000 -0.00000 0.00000 0.00000 1.25933 D48 -3.04281 0.00000 0.00000 -0.00000 -0.00000 -3.04281 D49 0.09997 0.00000 0.00000 -0.00000 -0.00000 0.09997 D50 1.18203 0.00000 0.00000 -0.00000 -0.00000 1.18203 D51 -1.95837 0.00000 0.00000 -0.00000 -0.00000 -1.95837 D52 -0.93679 -0.00000 0.00000 -0.00000 -0.00000 -0.93679 D53 2.20600 -0.00000 0.00000 -0.00000 -0.00000 2.20599 D54 1.10601 0.00000 0.00000 -0.00000 -0.00000 1.10601 D55 -0.99515 0.00000 0.00000 -0.00000 -0.00000 -0.99515 D56 -3.08742 0.00000 0.00000 -0.00000 -0.00000 -3.08743 D57 -1.06321 -0.00000 0.00000 -0.00000 -0.00000 -1.06321 D58 3.11881 -0.00000 0.00000 -0.00000 -0.00000 3.11881 D59 1.02653 -0.00000 0.00000 -0.00000 -0.00000 1.02653 D60 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D61 1.05303 0.00000 0.00000 -0.00000 -0.00000 1.05303 D62 -1.03924 0.00000 0.00000 -0.00000 -0.00000 -1.03924 D63 1.86191 0.00000 0.00000 -0.00000 0.00000 1.86191 D64 -1.28312 0.00000 0.00000 0.00000 0.00000 -1.28312 D65 -2.25654 0.00000 0.00000 -0.00000 0.00000 -2.25654 D66 0.88162 0.00000 0.00000 -0.00000 0.00000 0.88162 D67 -0.17298 0.00000 0.00000 -0.00000 0.00000 -0.17298 D68 2.96518 0.00000 0.00000 -0.00000 0.00000 2.96518 D69 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 0.00000 0.00000 -0.00000 -0.00000 3.14040 D71 -3.13515 0.00000 -0.00000 -0.00000 -0.00000 -3.13516 D72 -0.00233 0.00000 -0.00000 -0.00000 -0.00000 -0.00233 D73 3.14051 -0.00000 -0.00000 0.00000 0.00000 3.14051 D74 0.00769 -0.00000 -0.00000 0.00000 0.00000 0.00769 D75 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D77 3.13594 0.00000 0.00000 -0.00000 -0.00000 3.13594 D78 -0.00403 0.00000 0.00000 -0.00000 0.00000 -0.00403 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13698 -0.00000 -0.00000 0.00000 0.00000 -3.13698 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D86 -3.12667 0.00000 0.00000 0.00000 0.00000 -3.12667 D87 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95727 0.00000 0.00000 0.00000 0.00000 -2.95727 D90 0.18439 0.00000 0.00000 0.00000 0.00000 0.18439 D91 0.19245 0.00000 0.00000 0.00000 0.00000 0.19245 D92 -2.94908 0.00000 0.00000 0.00000 0.00000 -2.94908 D93 3.14104 -0.00000 -0.00000 0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 -0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 -0.00000 0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 -0.00000 0.00000 -3.13350 D102 0.02103 0.00000 0.00000 -0.00000 0.00000 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 -0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13521 D106 -0.00350 0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 -0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 -0.00000 0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? 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=-1.060157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550229 2.613107 2 9 0 -3.555636 -0.925043 1.740164 3 9 0 -6.938571 -0.986895 -1.491858 4 8 0 -0.783425 0.307269 -1.221409 5 7 0 -2.204349 2.004701 0.784769 6 7 0 1.569342 -1.036723 0.238608 7 7 0 -1.995098 2.742732 -0.324960 8 7 0 -3.830414 3.466179 0.764832 9 7 0 8.697222 0.779588 -1.731495 10 6 0 -1.506735 -0.179295 -0.116406 11 6 0 -0.867494 -1.537585 0.291262 12 6 0 -1.388215 0.834172 1.047336 13 6 0 -2.976245 -0.397454 -0.489806 14 6 0 -0.783598 -2.491042 -0.903352 15 6 0 0.498881 -1.349177 0.899717 16 6 0 -3.934663 -0.764737 0.452953 17 6 0 -3.420156 -0.237145 -1.803062 18 6 0 2.669323 -0.932468 1.066501 19 6 0 -5.270033 -0.968932 0.152500 20 6 0 -4.751860 -0.432997 -2.158325 21 6 0 -3.307291 2.438476 1.413054 22 6 0 2.416519 -1.173452 2.389559 23 6 0 -5.651666 -0.795626 -1.169314 24 6 0 3.974131 -0.574150 0.479262 25 6 0 -2.994013 3.608049 -0.292424 26 6 0 5.158278 -0.666277 1.223022 27 6 0 4.034623 -0.132279 -0.848717 28 6 0 6.375587 -0.316957 0.660459 29 6 0 5.247470 0.218051 -1.422683 30 6 0 6.421305 0.127371 -0.666623 31 6 0 7.681994 0.488631 -1.256368 32 1 0 -1.519274 -1.969133 1.058047 33 1 0 -0.343965 1.144543 1.132530 34 1 0 -1.719486 0.407371 1.993870 35 1 0 -0.125533 -2.073286 -1.665979 36 1 0 -1.773750 -2.651115 -1.336013 37 1 0 -0.383482 -3.455186 -0.582676 38 1 0 -1.026870 1.242010 -1.341417 39 1 0 -2.694951 0.040084 -2.559033 40 1 0 -5.980307 -1.249777 0.919857 41 1 0 -5.093320 -0.309568 -3.178865 42 1 0 -3.675418 1.985381 2.323082 43 1 0 3.095858 -1.143153 3.228501 44 1 0 -3.115507 4.364832 -1.054014 45 1 0 5.135494 -1.024545 2.246379 46 1 0 3.117833 -0.065123 -1.422337 47 1 0 7.289730 -0.391453 1.238438 48 1 0 5.291176 0.562176 -2.449894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531037 4.239653 6.295540 0.000000 5 N 4.975621 3.364841 6.045290 2.987482 0.000000 6 N 2.561240 5.341586 8.682257 3.077901 4.877427 7 N 5.885761 4.489164 6.301563 2.864133 1.349064 8 N 7.045245 4.506618 5.880745 4.817469 2.186414 9 N 9.345176 12.848763 15.737087 9.506100 11.255076 10 C 3.802558 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569864 2.876206 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826785 14 C 3.953180 4.138203 6.363371 2.816328 5.007993 15 C 1.744520 4.162373 7.820906 2.981158 4.309195 16 C 5.225499 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261308 9.942826 4.323534 5.697280 19 C 6.536942 2.337041 2.342702 4.862712 4.317485 20 C 7.373946 4.107466 2.352166 4.144186 4.592819 21 C 5.820463 3.388501 5.775627 4.225203 1.341412 22 C 1.715252 6.012492 10.130051 5.046907 5.833389 23 C 7.480775 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642669 11.096970 5.128696 6.702046 25 C 7.009190 4.999576 6.173467 4.079812 2.086778 26 C 4.698377 8.733081 12.401900 6.498221 7.844391 27 C 4.972928 8.058710 11.025198 4.852390 6.794095 28 C 6.073654 10.008232 13.503632 7.428495 8.889366 29 C 6.290335 9.423637 12.245664 6.034913 7.974620 30 C 6.755900 10.316954 13.431637 7.228297 8.946105 31 C 8.189583 11.715887 14.696719 8.467434 10.208060 32 H 2.789336 2.387924 6.069233 3.304451 4.041703 33 H 3.266279 3.868751 7.410753 2.536766 2.078903 34 H 3.217823 2.282792 6.429085 3.350262 2.061184 35 H 4.400577 4.968489 6.901308 2.509484 5.192073 36 H 4.818512 3.951874 5.428563 3.121844 5.134175 37 H 3.891688 4.675443 7.063162 3.837186 5.915726 38 H 5.159573 4.537281 6.319719 0.973349 2.547316 39 H 6.419042 4.489470 4.494647 2.348310 3.909146 40 H 6.954445 2.580191 2.608400 5.832409 4.986756 41 H 8.326223 5.190388 2.590311 4.773606 5.423319 42 H 5.678140 2.970641 5.834069 4.872689 2.128573 43 H 2.451378 6.819464 11.090355 6.079002 6.631214 44 H 7.964987 5.998660 6.591548 4.682995 3.127547 45 H 4.424013 8.706428 12.639576 6.988053 8.073780 46 H 4.904936 7.434787 10.098800 3.924138 6.122181 47 H 6.774502 10.870069 14.500124 8.468464 9.802290 48 H 7.116493 9.901237 12.364633 6.202816 8.290163 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050560 2.253753 0.000000 9 N 7.614917 10.961660 13.053393 0.000000 10 C 3.213015 2.969889 4.411977 10.375390 0.000000 11 C 2.488334 4.469042 5.834451 10.047120 1.555562 12 C 3.591857 2.427778 3.601611 10.461402 1.547727 13 C 4.647754 3.294024 4.151070 11.798180 1.531823 14 C 2.992565 5.403209 6.895971 10.063240 2.546838 15 C 1.296372 4.946058 6.476777 8.869482 2.534488 16 C 5.514888 4.082818 4.243676 12.912059 2.561590 17 C 5.450030 3.618735 4.525152 12.160169 2.551340 18 C 1.380664 6.099187 7.854023 6.862615 4.405224 19 C 6.840253 4.972888 4.702942 14.201795 3.854640 20 C 6.787294 4.587616 4.959585 13.510379 3.842477 21 C 6.102285 2.198889 1.322884 12.519922 3.526184 22 C 2.315815 6.493650 7.949220 7.761745 4.760267 23 C 7.360933 5.157849 5.022038 14.446035 4.320756 24 C 2.460670 6.876059 8.792993 5.387731 5.527262 25 C 6.533002 1.321992 1.355537 12.114293 4.072709 26 C 3.739888 8.073933 9.903722 4.831544 6.815690 27 C 2.842165 6.700563 8.798366 4.832249 5.589735 28 C 4.878115 8.966667 10.885102 3.509109 7.921709 29 C 4.226461 7.748149 9.886533 3.508771 6.890830 30 C 5.071104 8.820016 10.876324 2.595985 7.953025 31 C 6.475042 9.979710 12.061782 1.158054 9.283231 32 H 3.328726 4.933639 5.913541 10.941380 2.140798 33 H 3.036077 2.721163 4.204821 9.490990 2.159727 34 H 3.997843 3.302552 3.914442 11.069088 2.200615 35 H 2.752184 5.337382 7.093706 9.272766 2.810000 36 H 4.032611 5.492250 6.787098 11.025760 2.769229 37 H 3.215119 6.409205 7.848720 10.085251 3.494362 38 H 3.798608 2.054950 4.152477 9.742893 1.936758 39 H 5.212534 3.575638 4.906677 11.446104 2.725144 40 H 7.583317 5.776815 5.185202 15.052503 4.715148 41 H 7.523226 5.201950 5.603922 13.908996 4.717967 42 H 6.402004 3.226326 2.155210 13.075770 3.916645 43 H 3.358726 7.324276 8.676915 7.724880 5.770727 44 H 7.266049 2.101914 2.151016 12.363394 4.910839 45 H 4.092522 8.464603 10.136522 5.635981 7.100451 46 H 2.469932 5.935516 8.095180 5.651433 4.806779 47 H 5.842848 9.923475 11.779780 3.488965 8.902719 48 H 4.861745 7.896833 10.098074 3.487767 7.225409 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840430 4.494160 17 C 3.548721 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425494 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829519 20 C 4.723228 4.816232 2.436807 4.643017 6.145021 21 C 4.797925 2.527923 3.431176 6.002909 5.394143 22 C 3.914101 4.506453 6.162372 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161710 6.512798 24 C 4.940130 5.573225 7.019832 5.312446 3.585360 25 C 5.598243 3.473894 4.010403 6.515987 6.180259 26 C 6.159325 6.718541 8.317242 6.569409 4.720261 27 C 5.225436 5.825480 7.025055 5.364886 4.127872 28 C 7.354486 7.858205 9.422651 7.643696 5.971465 29 C 6.588828 7.107244 8.299313 6.631944 5.513515 30 C 7.537653 8.026570 9.413854 7.669600 6.301485 31 C 8.921572 9.364568 10.722445 8.981610 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721694 1.089874 2.897557 4.203640 3.033774 35 H 2.160619 4.172501 3.509752 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685730 3.766532 3.750314 39 H 3.735347 3.917147 2.133605 3.577870 4.908520 40 H 5.159343 5.044443 3.426075 5.645406 6.479982 41 H 5.604231 5.735566 3.423561 5.339521 6.999166 42 H 4.942066 2.860788 3.752210 6.229837 5.529016 43 H 4.948849 5.364159 7.159072 5.825736 3.494276 44 H 6.457697 4.456991 4.797613 7.243169 7.037810 45 H 6.334158 6.888491 8.583721 6.863460 4.839118 46 H 4.581200 5.216559 6.173965 4.623375 3.728222 47 H 8.291626 8.766151 10.410432 8.612443 6.866410 48 H 7.060605 7.544459 8.550619 6.972576 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402346 4.185103 6.870464 4.129380 4.804881 22 C 6.652443 7.247174 1.368380 8.008081 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745841 1.475048 9.258358 9.117001 25 C 4.534498 4.153209 7.384873 5.130983 4.785569 26 C 9.126022 9.106639 2.508039 10.487483 10.473718 27 C 8.099621 7.516348 2.484433 9.395693 8.888632 28 C 10.322054 10.101083 3.778904 11.674912 11.479506 29 C 9.423134 8.687901 3.763851 10.700842 10.047469 30 C 10.454442 9.913562 4.266656 11.771161 11.286221 31 C 11.808447 11.139271 5.704570 13.109707 12.500546 32 H 2.766010 3.846957 4.314984 3.986053 4.811899 33 H 4.123140 4.470986 3.660360 5.449163 5.722577 34 H 2.941984 4.210033 4.681541 4.229804 5.209821 35 H 4.551005 3.774221 4.071748 5.567077 4.933138 36 H 3.380587 2.959060 5.335421 4.155648 3.803338 37 H 4.574049 4.589827 4.289931 5.531756 5.540669 38 H 3.962582 2.851110 4.918157 5.012433 4.165157 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335826 4.693596 7.095673 3.997773 5.204833 43 H 7.568030 8.282265 2.213721 8.915171 9.545097 44 H 5.408738 4.672481 8.125406 5.877644 5.188093 45 H 9.249412 9.498269 2.735433 10.614256 10.840254 46 H 7.331021 6.551323 2.673530 8.582149 7.912589 47 H 11.258033 11.134459 4.655150 12.619841 12.511579 48 H 9.762342 8.771807 4.633909 10.984347 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756483 8.826321 0.000000 24 C 7.935174 2.536642 9.768460 0.000000 25 C 2.091578 7.702574 5.217702 8.163414 0.000000 26 C 9.018951 3.022462 11.072258 1.401382 9.328789 27 C 8.101117 3.766793 9.714268 1.400870 7.981306 28 C 10.095392 4.404269 12.175056 2.421977 10.203091 29 C 9.282006 4.948106 10.949105 2.422059 8.982852 30 C 10.213317 5.202951 12.118632 2.791746 10.045066 31 C 11.475718 6.616685 13.395648 4.229676 11.164098 32 H 4.769702 4.230426 4.838897 5.697233 5.924828 33 H 3.245652 3.817525 6.102002 4.693252 3.888716 34 H 2.642699 4.445460 5.187965 5.972830 4.134719 35 H 6.321395 4.870228 5.693614 4.863816 6.510946 36 H 5.984401 5.798425 4.302193 6.375511 6.461831 37 H 6.875089 4.677660 5.930528 5.330748 7.535808 38 H 3.770804 5.622417 5.056710 5.623462 3.250874 39 H 4.680248 7.217228 3.372224 7.354263 4.237609 40 H 4.581644 8.524819 2.163075 9.987063 5.829756 41 H 5.641574 9.388894 2.141564 9.781133 5.299656 42 H 1.081186 6.862532 4.882252 8.274447 3.152496 43 H 7.558058 1.079927 9.796975 2.941673 8.488661 44 H 3.135929 8.551848 5.751150 8.775388 1.080509 45 H 9.163382 2.726811 11.317340 2.162018 9.695119 46 H 7.455848 4.031226 8.803509 2.146726 7.219665 47 H 10.969770 5.068015 13.169675 3.406306 11.139790 48 H 9.611270 5.890362 11.100869 3.406729 9.087155 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152686 8.075678 7.531707 8.391817 33 H 5.793267 4.972690 6.892837 6.217045 7.073929 34 H 7.003611 6.440597 8.236069 7.761904 8.569078 35 H 6.184227 4.662866 7.124715 5.846245 6.978731 36 H 7.651226 6.349739 8.708954 7.585325 8.679112 37 H 6.461399 5.534631 7.555057 6.775390 7.690702 38 H 6.962325 5.267840 7.825232 6.357865 7.561288 39 H 8.745062 6.945650 9.631577 8.025274 9.311013 40 H 11.157978 10.231103 12.393771 11.563088 12.578292 41 H 11.162397 9.422333 12.094473 10.502118 11.793594 42 H 9.288467 8.601716 10.444509 9.837283 10.692724 43 H 2.915979 4.304283 4.246653 5.302436 5.276819 44 H 9.947485 8.449290 10.720980 9.341899 10.443032 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399588 3.328945 0.000000 34 H 9.947788 2.561957 1.782522 0.000000 35 H 8.227313 3.061646 4.270104 4.699877 0.000000 36 H 9.963706 2.502275 4.748158 4.521660 1.777465 37 H 9.003303 2.488041 4.909277 4.831443 1.774747 38 H 8.741804 4.038728 2.568322 3.507204 3.450933 39 H 10.468005 4.301446 4.513824 4.670692 3.444676 40 H 13.943331 4.520773 6.127507 4.696194 6.453146 41 H 12.943792 5.786137 6.577152 6.217229 5.484381 42 H 12.001814 4.678403 3.636344 2.534594 6.707240 43 H 6.618868 5.166484 4.632389 5.207300 5.932827 44 H 11.473966 6.864974 4.778355 5.186518 7.124873 45 H 4.587330 6.825710 5.997506 7.007489 6.639639 46 H 4.600625 5.592880 4.469304 5.940823 3.822500 47 H 2.674411 8.950986 7.787413 9.076055 8.139430 48 H 2.673186 8.068172 6.702815 8.301830 6.074613 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096279 4.633119 2.389500 0.000000 40 H 4.974719 6.200474 5.988230 4.955803 0.000000 41 H 4.460772 6.230383 4.724364 2.501723 4.297704 42 H 6.205031 6.991426 4.582135 5.346077 4.212814 43 H 6.842647 5.654766 6.600761 8.272187 9.365787 44 H 7.148660 8.296914 3.767893 4.598412 6.605080 45 H 7.950906 6.661131 7.482265 9.248854 11.196938 46 H 5.533750 4.945378 4.346690 5.923817 9.469183 47 H 9.689196 8.460561 8.859441 10.691158 13.301582 48 H 7.840864 7.199128 6.450473 8.003919 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127695 0.000000 43 H 10.431291 7.513833 0.000000 44 H 5.502431 4.168940 9.341246 0.000000 45 H 11.600564 9.311161 2.266880 10.393122 0.000000 46 H 8.400486 8.023776 4.774193 7.656023 4.295454 47 H 13.147592 11.272101 4.702549 11.668184 2.461195 48 H 10.446487 10.257028 6.322321 9.331719 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6308671103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1310 824. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000796 -0.000003215 -0.000001990 2 9 0.000000478 -0.000002398 -0.000000135 3 9 -0.000000305 0.000001280 0.000000661 4 8 -0.000000382 0.000001381 0.000000676 5 7 0.000000019 -0.000001118 0.000003103 6 7 0.000000173 -0.000000265 -0.000001584 7 7 -0.000000309 0.000000174 0.000003976 8 7 -0.000000022 -0.000001127 0.000005367 9 7 -0.000000465 0.000002760 -0.000001172 10 6 0.000000039 -0.000000010 0.000000276 11 6 0.000000164 -0.000000445 -0.000001562 12 6 0.000000190 -0.000001374 0.000001470 13 6 -0.000000115 0.000000340 0.000000366 14 6 -0.000000037 0.000001007 -0.000002752 15 6 0.000000285 -0.000001029 -0.000001656 16 6 0.000000192 -0.000000887 0.000000181 17 6 -0.000000439 0.000001943 0.000000707 18 6 0.000000328 -0.000001121 -0.000001713 19 6 0.000000127 -0.000000600 0.000000270 20 6 -0.000000510 0.000002257 0.000000788 21 6 0.000000195 -0.000002047 0.000003897 22 6 0.000000692 -0.000002713 -0.000001921 23 6 -0.000000250 0.000000973 0.000000571 24 6 0.000000148 -0.000000312 -0.000001617 25 6 -0.000000396 0.000000089 0.000005290 26 6 0.000000385 -0.000001111 -0.000001999 27 6 -0.000000211 0.000001301 -0.000001093 28 6 0.000000212 -0.000000299 -0.000001981 29 6 -0.000000287 0.000002091 -0.000000927 30 6 -0.000000114 0.000001292 -0.000001402 31 6 -0.000000521 0.000002042 -0.000001179 32 1 0.000000441 -0.000001431 -0.000001933 33 1 0.000000198 -0.000001440 0.000001604 34 1 0.000000470 -0.000002591 0.000001032 35 1 -0.000000270 0.000002008 -0.000002392 36 1 -0.000000140 0.000001477 -0.000002682 37 1 0.000000113 0.000000659 -0.000004020 38 1 -0.000000436 0.000001548 0.000001877 39 1 -0.000000643 0.000002905 0.000000839 40 1 0.000000325 -0.000001597 0.000000096 41 1 -0.000000790 0.000003477 0.000001023 42 1 0.000000442 -0.000003133 0.000003474 43 1 0.000000904 -0.000003724 -0.000002084 44 1 -0.000000587 0.000001038 0.000006236 45 1 0.000000635 -0.000002364 -0.000002448 46 1 -0.000000370 0.000001932 -0.000000769 47 1 0.000000323 -0.000000968 -0.000002228 48 1 -0.000000674 0.000003344 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000050 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 86 DE= 1.32D-11 DEPred=-1.06D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00103 0.00263 0.00371 0.00464 0.00567 Eigenvalues --- 0.00851 0.00946 0.01327 0.01487 0.01488 Eigenvalues --- 0.01577 0.01841 0.01952 0.02094 0.02111 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02195 Eigenvalues --- 0.02199 0.02211 0.02216 0.02235 0.02240 Eigenvalues --- 0.02271 0.02276 0.02285 0.02308 0.02463 Eigenvalues --- 0.02495 0.02529 0.02775 0.02807 0.04057 Eigenvalues --- 0.04877 0.05100 0.05284 0.05637 0.05688 Eigenvalues --- 0.05719 0.05829 0.06734 0.07016 0.07118 Eigenvalues --- 0.07802 0.08479 0.08729 0.09245 0.12206 Eigenvalues --- 0.14284 0.15005 0.15059 0.15925 0.15980 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16015 Eigenvalues --- 0.16021 0.16039 0.16094 0.16309 0.17270 Eigenvalues --- 0.17630 0.20114 0.20339 0.20835 0.21983 Eigenvalues --- 0.22470 0.22746 0.23055 0.23700 0.24105 Eigenvalues --- 0.24281 0.24494 0.24903 0.24969 0.25064 Eigenvalues --- 0.25370 0.25966 0.26312 0.26891 0.27946 Eigenvalues --- 0.28410 0.28872 0.29694 0.30923 0.31552 Eigenvalues --- 0.32528 0.33630 0.34100 0.34213 0.34561 Eigenvalues --- 0.34575 0.34626 0.34919 0.35016 0.35179 Eigenvalues --- 0.35458 0.35483 0.35541 0.35610 0.35673 Eigenvalues --- 0.35706 0.35731 0.35936 0.36196 0.36517 Eigenvalues --- 0.37112 0.40087 0.40908 0.42034 0.42570 Eigenvalues --- 0.42955 0.43437 0.44344 0.45944 0.46232 Eigenvalues --- 0.46579 0.46831 0.47318 0.47514 0.47697 Eigenvalues --- 0.48276 0.49527 0.50190 0.50446 0.52332 Eigenvalues --- 0.52938 0.53362 0.55273 0.56511 0.60507 Eigenvalues --- 0.63494 0.65921 1.30004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.54837080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48508 0.51492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 -0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 -0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 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3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 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=-5.583270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550230 2.613104 2 9 0 -3.555637 -0.925040 1.740164 3 9 0 -6.938572 -0.986898 -1.491858 4 8 0 -0.783427 0.307267 -1.221413 5 7 0 -2.204347 2.004700 0.784769 6 7 0 1.569341 -1.036725 0.238606 7 7 0 -1.995101 2.742730 -0.324962 8 7 0 -3.830402 3.466190 0.764846 9 7 0 8.697222 0.779589 -1.731492 10 6 0 -1.506736 -0.179297 -0.116409 11 6 0 -0.867495 -1.537586 0.291258 12 6 0 -1.388214 0.834171 1.047334 13 6 0 -2.976247 -0.397455 -0.489807 14 6 0 -0.783598 -2.491043 -0.903357 15 6 0 0.498880 -1.349179 0.899714 16 6 0 -3.934664 -0.764736 0.452953 17 6 0 -3.420157 -0.237149 -1.803064 18 6 0 2.669321 -0.932468 1.066500 19 6 0 -5.270035 -0.968932 0.152500 20 6 0 -4.751861 -0.433002 -2.158326 21 6 0 -3.307281 2.438483 1.413064 22 6 0 2.416517 -1.173451 2.389558 23 6 0 -5.651667 -0.795629 -1.169314 24 6 0 3.974130 -0.574150 0.479262 25 6 0 -2.994010 3.608054 -0.292417 26 6 0 5.158276 -0.666270 1.223025 27 6 0 4.034623 -0.132284 -0.848719 28 6 0 6.375584 -0.316950 0.660462 29 6 0 5.247471 0.218046 -1.422684 30 6 0 6.421304 0.127372 -0.666621 31 6 0 7.681993 0.488632 -1.256366 32 1 0 -1.519275 -1.969135 1.058042 33 1 0 -0.343964 1.144540 1.132526 34 1 0 -1.719484 0.407369 1.993868 35 1 0 -0.125532 -2.073287 -1.665982 36 1 0 -1.773749 -2.651115 -1.336019 37 1 0 -0.383483 -3.455187 -0.582681 38 1 0 -1.026874 1.242008 -1.341421 39 1 0 -2.694953 0.040078 -2.559036 40 1 0 -5.980308 -1.249775 0.919858 41 1 0 -5.093321 -0.309575 -3.178866 42 1 0 -3.675403 1.985391 2.323095 43 1 0 3.095854 -1.143151 3.228501 44 1 0 -3.115505 4.364836 -1.054007 45 1 0 5.135490 -1.024534 2.246384 46 1 0 3.117834 -0.065133 -1.422340 47 1 0 7.289727 -0.391441 1.238444 48 1 0 5.291178 0.562167 -2.449896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445414 0.000000 3 F 8.741150 4.679107 0.000000 4 O 4.531038 4.239654 6.295539 0.000000 5 N 4.975617 3.364839 6.045294 2.987483 0.000000 6 N 2.561240 5.341587 8.682257 3.077904 4.877426 7 N 5.885760 4.489159 6.301562 2.864133 1.349064 8 N 7.045240 4.506622 5.880768 4.817475 2.186414 9 N 9.345176 12.848763 15.737089 9.506102 11.255073 10 C 3.802557 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114586 6.351436 2.387201 3.818183 12 C 3.569862 2.876205 6.369479 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826787 14 C 3.953181 4.138208 6.363371 2.816328 5.007994 15 C 1.744520 4.162374 7.820906 2.981159 4.309194 16 C 5.225497 1.351396 3.585403 3.725988 3.282358 17 C 6.219730 3.611926 3.610847 2.754460 3.633313 18 C 2.534987 6.261308 9.942825 4.323536 5.697277 19 C 6.536940 2.337041 2.342702 4.862712 4.317486 20 C 7.373944 4.107466 2.352166 4.144185 4.592823 21 C 5.820457 3.388504 5.775646 4.225208 1.341412 22 C 1.715252 6.012490 10.130049 5.046908 5.833384 23 C 7.480773 3.588196 1.340426 4.991879 4.852247 24 C 3.981017 7.642668 11.096970 5.128698 6.702042 25 C 7.009187 4.999575 6.173477 4.079816 2.086778 26 C 4.698377 8.733079 12.401900 6.498222 7.844384 27 C 4.972928 8.058711 11.025199 4.852393 6.794095 28 C 6.073654 10.008231 13.503632 7.428496 8.889361 29 C 6.290336 9.423638 12.245666 6.034915 7.974620 30 C 6.755900 10.316954 13.431639 7.228299 8.946102 31 C 8.189582 11.715886 14.696720 8.467435 10.208057 32 H 2.789336 2.387927 6.069231 3.304451 4.041704 33 H 3.266277 3.868750 7.410755 2.536766 2.078903 34 H 3.217818 2.282791 6.429086 3.350262 2.061184 35 H 4.400577 4.968493 6.901310 2.509483 5.192074 36 H 4.818513 3.951880 5.428564 3.121842 5.134176 37 H 3.891689 4.675448 7.063162 3.837186 5.915727 38 H 5.159574 4.537280 6.319718 0.973349 2.547318 39 H 6.419041 4.489470 4.494647 2.348309 3.909151 40 H 6.954443 2.580191 2.608400 5.832409 4.986756 41 H 8.326220 5.190388 2.590311 4.773605 5.423324 42 H 5.678131 2.970650 5.834094 4.872695 2.128573 43 H 2.451378 6.819461 11.090352 6.079002 6.631208 44 H 7.964984 5.998658 6.591557 4.682999 3.127547 45 H 4.424012 8.706426 12.639575 6.988054 8.073771 46 H 4.904936 7.434789 10.098802 3.924143 6.122185 47 H 6.774502 10.870067 14.500124 8.468465 9.802283 48 H 7.116493 9.901238 12.364636 6.202820 8.290166 6 7 8 9 10 6 N 0.000000 7 N 5.225623 0.000000 8 N 7.050560 2.253753 0.000000 9 N 7.614917 10.961662 13.053386 0.000000 10 C 3.213016 2.969888 4.411984 10.375390 0.000000 11 C 2.488334 4.469041 5.834456 10.047120 1.555562 12 C 3.591855 2.427778 3.601612 10.461399 1.547727 13 C 4.647754 3.294022 4.151083 11.798181 1.531823 14 C 2.992565 5.403208 6.895980 10.063240 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082814 4.243687 12.912059 2.561590 17 C 5.450031 3.618736 4.525172 12.160171 2.551339 18 C 1.380664 6.099187 7.854017 6.862615 4.405224 19 C 6.840254 4.972885 4.702958 14.201796 3.854640 20 C 6.787294 4.587616 4.959608 13.510381 3.842477 21 C 6.102284 2.198889 1.322884 12.519914 3.526190 22 C 2.315815 6.493648 7.949211 7.761745 4.760265 23 C 7.360933 5.157847 5.022059 14.446037 4.320756 24 C 2.460670 6.876059 8.792987 5.387731 5.527262 25 C 6.533003 1.321992 1.355537 12.114291 4.072712 26 C 3.739889 8.073930 9.903711 4.831544 6.815689 27 C 2.842165 6.700568 8.798365 4.832249 5.589736 28 C 4.878116 8.966665 10.885091 3.509109 7.921708 29 C 4.226461 7.748153 9.886531 3.508771 6.890831 30 C 5.071104 8.820018 10.876317 2.595985 7.953025 31 C 6.475042 9.979711 12.061774 1.158054 9.283231 32 H 3.328726 4.933638 5.913547 10.941380 2.140798 33 H 3.036074 2.721165 4.204819 9.490987 2.159727 34 H 3.997840 3.302551 3.914442 11.069084 2.200615 35 H 2.752183 5.337382 7.093715 9.272765 2.810000 36 H 4.032611 5.492249 6.787111 11.025759 2.769229 37 H 3.215119 6.409205 7.848728 10.085251 3.494362 38 H 3.798611 2.054950 4.152483 9.742896 1.936758 39 H 5.212534 3.575640 4.906697 11.446106 2.725144 40 H 7.583317 5.776811 5.185215 15.052503 4.715148 41 H 7.523226 5.201952 5.603948 13.908999 4.717967 42 H 6.402001 3.226326 2.155210 13.075759 3.916652 43 H 3.358726 7.324274 8.676903 7.724880 5.770725 44 H 7.266051 2.101914 2.151016 12.363393 4.910842 45 H 4.092522 8.464599 10.136507 5.635981 7.100450 46 H 2.469932 5.935524 8.095184 5.651433 4.806781 47 H 5.842848 9.923472 11.779765 3.488964 8.902718 48 H 4.861745 7.896839 10.098076 3.487766 7.225411 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507547 2.889625 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840433 4.494161 17 C 3.548719 3.660777 1.395492 3.583428 4.888811 18 C 3.670999 4.425491 5.880541 4.269912 2.216366 19 C 4.441281 4.372692 2.449614 4.853841 5.829519 20 C 4.723227 4.816233 2.436807 4.643015 6.145020 21 C 4.797930 2.527923 3.431187 6.002916 5.394142 22 C 3.914102 4.506449 6.162370 4.777036 2.434717 23 C 5.056884 5.074131 2.788933 5.161711 6.512797 24 C 4.940130 5.573222 7.019832 5.312447 3.585361 25 C 5.598246 3.473894 4.010409 6.515992 6.180260 26 C 6.159326 6.718536 8.317242 6.569411 4.720261 27 C 5.225436 5.825480 7.025057 5.364884 4.127872 28 C 7.354486 7.858201 9.422651 7.643697 5.971465 29 C 6.588828 7.107243 8.299315 6.631942 5.513515 30 C 7.537653 8.026567 9.413855 7.669600 6.301485 31 C 8.921572 9.364566 10.722446 8.981610 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642578 34 H 2.721694 1.089874 2.897557 4.203640 3.033772 35 H 2.160619 4.172500 3.509754 1.090490 2.738069 36 H 2.170086 4.239838 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722376 38 H 3.227567 2.450112 2.685729 3.766531 3.750315 39 H 3.735345 3.917148 2.133605 3.577866 4.908519 40 H 5.159344 5.044443 3.426075 5.645410 6.479982 41 H 5.604229 5.735568 3.423561 5.339518 6.999165 42 H 4.942072 2.860788 3.752225 6.229846 5.529015 43 H 4.948849 5.364155 7.159070 5.825737 3.494277 44 H 6.457700 4.456991 4.797618 7.243174 7.037811 45 H 6.334159 6.888485 8.583720 6.863463 4.839119 46 H 4.581199 5.216561 6.173968 4.623371 3.728221 47 H 8.291627 8.766145 10.410432 8.612445 6.866411 48 H 7.060605 7.544460 8.550621 6.972573 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402357 4.185119 6.870458 4.129394 4.804900 22 C 6.652442 7.247172 1.368380 8.008079 8.521570 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745841 1.475048 9.258358 9.117001 25 C 4.534501 4.153221 7.384871 5.130988 4.785581 26 C 9.126021 9.106639 2.508039 10.487482 10.473718 27 C 8.099622 7.516350 2.484433 9.395694 8.888634 28 C 10.322054 10.101083 3.778905 11.674911 11.479507 29 C 9.423135 8.687904 3.763852 10.700843 10.047471 30 C 10.454443 9.913563 4.266656 11.771162 11.286223 31 C 11.808447 11.139272 5.704570 13.109707 12.500547 32 H 2.766011 3.846955 4.314984 3.986053 4.811896 33 H 4.123140 4.470987 3.660356 5.449164 5.722579 34 H 2.941984 4.210034 4.681536 4.229805 5.209822 35 H 4.551008 3.774222 4.071748 5.567081 4.933139 36 H 3.380591 2.959058 5.335421 4.155652 3.803337 37 H 4.574052 4.589825 4.289932 5.531758 5.540667 38 H 3.962580 2.851110 4.918159 5.012432 4.165156 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335843 4.693615 7.095664 3.997794 5.204855 43 H 7.568028 8.282263 2.213721 8.915168 9.545096 44 H 5.408740 4.672491 8.125404 5.877647 5.188105 45 H 9.249410 9.498269 2.735433 10.614254 10.840254 46 H 7.331023 6.551326 2.673530 8.582151 7.912592 47 H 11.258032 11.134459 4.655150 12.619840 12.511579 48 H 9.762344 8.771810 4.633909 10.984350 10.096435 21 22 23 24 25 21 C 0.000000 22 C 6.838236 0.000000 23 C 4.756501 8.826320 0.000000 24 C 7.935167 2.536642 9.768461 0.000000 25 C 2.091578 7.702570 5.217711 8.163411 0.000000 26 C 9.018939 3.022462 11.072258 1.401382 9.328782 27 C 8.101115 3.766794 9.714269 1.400870 7.981308 28 C 10.095380 4.404269 12.175057 2.421977 10.203085 29 C 9.282003 4.948106 10.949107 2.422059 8.982854 30 C 10.213309 5.202951 12.118633 2.791746 10.045064 31 C 11.475710 6.616685 13.395649 4.229676 11.164096 32 H 4.769707 4.230426 4.838895 5.697233 5.924831 33 H 3.245649 3.817520 6.102003 4.693248 3.888716 34 H 2.642699 4.445454 5.187966 5.972826 4.134719 35 H 6.321401 4.870229 5.693616 4.863816 6.510951 36 H 5.984412 5.798426 4.302194 6.375511 6.461837 37 H 6.875095 4.677662 5.930528 5.330749 7.535813 38 H 3.770808 5.622419 5.056709 5.623465 3.250878 39 H 4.680263 7.217226 3.372224 7.354263 4.237622 40 H 4.581656 8.524817 2.163075 9.987063 5.829759 41 H 5.641594 9.388892 2.141564 9.781133 5.299671 42 H 1.081186 6.862520 4.882276 8.274437 3.152496 43 H 7.558045 1.079927 9.796973 2.941673 8.488654 44 H 3.135929 8.551844 5.751158 8.775387 1.080509 45 H 9.163367 2.726810 11.317339 2.162018 9.695110 46 H 7.455851 4.031227 8.803511 2.146726 7.219672 47 H 10.969755 5.068015 13.169675 3.406306 11.139782 48 H 9.611270 5.890362 11.100872 3.406729 9.087160 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805465 6.152685 8.075679 7.531707 8.391817 33 H 5.793260 4.972689 6.892831 6.217044 7.073925 34 H 7.003605 6.440596 8.236064 7.761903 8.569074 35 H 6.184228 4.662864 7.124716 5.846243 6.978731 36 H 7.651227 6.349737 8.708955 7.585323 8.679112 37 H 6.461402 5.534629 7.555060 6.775388 7.690702 38 H 6.962326 5.267845 7.825233 6.357869 7.561291 39 H 8.745062 6.945652 9.631578 8.025277 9.311015 40 H 11.157977 10.231104 12.393770 11.563089 12.578292 41 H 11.162398 9.422335 12.094474 10.502121 11.793596 42 H 9.288452 8.601712 10.444494 9.837278 10.692713 43 H 2.915979 4.304283 4.246653 5.302436 5.276819 44 H 9.947480 8.449294 10.720975 9.341903 10.443031 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399584 3.328945 0.000000 34 H 9.947784 2.561958 1.782522 0.000000 35 H 8.227312 3.061646 4.270102 4.699877 0.000000 36 H 9.963705 2.502275 4.748157 4.521661 1.777465 37 H 9.003303 2.488040 4.909275 4.831443 1.774747 38 H 8.741806 4.038728 2.568323 3.507205 3.450933 39 H 10.468007 4.301443 4.513825 4.670693 3.444674 40 H 13.943331 4.520774 6.127508 4.696195 6.453150 41 H 12.943794 5.786134 6.577154 6.217231 5.484380 42 H 12.001803 4.678411 3.636340 2.534593 6.707249 43 H 6.618868 5.166484 4.632384 5.207294 5.932828 44 H 11.473966 6.864977 4.778355 5.186518 7.124878 45 H 4.587330 6.825711 5.997497 7.007481 6.639642 46 H 4.600625 5.592879 4.469306 5.940824 3.822495 47 H 2.674411 8.950987 7.787406 9.076048 8.139432 48 H 2.673186 8.068171 6.702815 8.301830 6.074609 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801383 0.000000 39 H 3.096274 4.633115 2.389500 0.000000 40 H 4.974723 6.200477 5.988228 4.955803 0.000000 41 H 4.460769 6.230380 4.724363 2.501723 4.297704 42 H 6.205045 6.991435 4.582139 5.346094 4.212833 43 H 6.842648 5.654768 6.600762 8.272186 9.365785 44 H 7.148665 8.296919 3.767896 4.598425 6.605082 45 H 7.950910 6.661137 7.482265 9.248854 11.196936 46 H 5.533746 4.945373 4.346696 5.923820 9.469185 47 H 9.689199 8.460566 8.859442 10.691159 13.301581 48 H 7.840860 7.199125 6.450479 8.003922 11.903141 41 42 43 44 45 41 H 0.000000 42 H 6.127719 0.000000 43 H 10.431289 7.513817 0.000000 44 H 5.502446 4.168940 9.341241 0.000000 45 H 11.600564 9.311142 2.266879 10.393114 0.000000 46 H 8.400489 8.023777 4.774194 7.656031 4.295454 47 H 13.147593 11.272083 4.702548 11.668177 2.461195 48 H 10.446490 10.257026 6.322321 9.331726 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305286833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1464 433. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000783 -0.000003141 -0.000001988 2 9 0.000000525 -0.000002433 -0.000000124 3 9 -0.000000327 0.000001282 0.000000660 4 8 -0.000000317 0.000001418 0.000000673 5 7 0.000000038 -0.000001148 0.000003140 6 7 0.000000133 -0.000000164 -0.000001564 7 7 -0.000000215 0.000000338 0.000004040 8 7 -0.000000145 -0.000001356 0.000005259 9 7 -0.000000543 0.000002730 -0.000001142 10 6 -0.000000057 0.000000029 0.000000278 11 6 0.000000208 -0.000000445 -0.000001556 12 6 0.000000222 -0.000001415 0.000001477 13 6 -0.000000092 0.000000349 0.000000371 14 6 -0.000000046 0.000001034 -0.000002730 15 6 0.000000335 -0.000001098 -0.000001658 16 6 0.000000171 -0.000000867 0.000000180 17 6 -0.000000430 0.000001921 0.000000689 18 6 0.000000352 -0.000001131 -0.000001710 19 6 0.000000097 -0.000000614 0.000000248 20 6 -0.000000538 0.000002263 0.000000778 21 6 0.000000167 -0.000001996 0.000003925 22 6 0.000000687 -0.000002779 -0.000001952 23 6 -0.000000209 0.000000981 0.000000591 24 6 0.000000175 -0.000000306 -0.000001604 25 6 -0.000000313 0.000000102 0.000005244 26 6 0.000000334 -0.000001140 -0.000002028 27 6 -0.000000218 0.000001323 -0.000001061 28 6 0.000000168 -0.000000383 -0.000001852 29 6 -0.000000440 0.000002120 -0.000000999 30 6 -0.000000224 0.000001259 -0.000001351 31 6 -0.000000213 0.000002142 -0.000001314 32 1 0.000000400 -0.000001441 -0.000001898 33 1 0.000000204 -0.000001435 0.000001592 34 1 0.000000475 -0.000002587 0.000001047 35 1 -0.000000271 0.000002001 -0.000002401 36 1 -0.000000144 0.000001478 -0.000002683 37 1 0.000000109 0.000000662 -0.000004024 38 1 -0.000000431 0.000001543 0.000001889 39 1 -0.000000665 0.000002916 0.000000843 40 1 0.000000330 -0.000001602 0.000000102 41 1 -0.000000785 0.000003491 0.000001025 42 1 0.000000422 -0.000003157 0.000003453 43 1 0.000000903 -0.000003743 -0.000002083 44 1 -0.000000608 0.000001035 0.000006234 45 1 0.000000653 -0.000002387 -0.000002459 46 1 -0.000000353 0.000001960 -0.000000771 47 1 0.000000359 -0.000000995 -0.000002222 48 1 -0.000000665 0.000003382 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000053 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 87 DE= -6.14D-11 DEPred=-5.58D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00251 0.00265 0.00460 0.00598 Eigenvalues --- 0.00850 0.00941 0.01301 0.01475 0.01492 Eigenvalues --- 0.01581 0.01841 0.01963 0.02093 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02189 0.02197 Eigenvalues --- 0.02199 0.02211 0.02216 0.02235 0.02241 Eigenvalues --- 0.02272 0.02276 0.02285 0.02308 0.02454 Eigenvalues --- 0.02497 0.02514 0.02791 0.02848 0.04057 Eigenvalues --- 0.04887 0.05143 0.05291 0.05635 0.05695 Eigenvalues --- 0.05717 0.05845 0.06719 0.06989 0.07240 Eigenvalues --- 0.07796 0.08446 0.08776 0.09247 0.12284 Eigenvalues --- 0.14208 0.15043 0.15173 0.15925 0.15978 Eigenvalues --- 0.15995 0.16000 0.16004 0.16008 0.16014 Eigenvalues --- 0.16020 0.16041 0.16096 0.16294 0.17282 Eigenvalues --- 0.17534 0.19947 0.20394 0.21064 0.21981 Eigenvalues --- 0.22472 0.22747 0.23086 0.23713 0.24070 Eigenvalues --- 0.24273 0.24434 0.24904 0.24976 0.25100 Eigenvalues --- 0.25324 0.25963 0.26306 0.26824 0.27921 Eigenvalues --- 0.28421 0.28890 0.29716 0.30971 0.31538 Eigenvalues --- 0.32531 0.33722 0.34087 0.34211 0.34557 Eigenvalues --- 0.34575 0.34617 0.34917 0.35058 0.35147 Eigenvalues --- 0.35452 0.35483 0.35531 0.35609 0.35669 Eigenvalues --- 0.35701 0.35734 0.35938 0.36193 0.36517 Eigenvalues --- 0.37047 0.40088 0.40718 0.42025 0.42546 Eigenvalues --- 0.42967 0.43480 0.44358 0.45909 0.46191 Eigenvalues --- 0.46619 0.46848 0.47289 0.47510 0.47705 Eigenvalues --- 0.48266 0.49492 0.49948 0.50437 0.52345 Eigenvalues --- 0.52937 0.53335 0.55276 0.56525 0.60540 Eigenvalues --- 0.63550 0.65872 1.30043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.12370198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41751513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92744 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-0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.043384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758168 -1.550218 2.613117 2 9 0 -3.555638 -0.925050 1.740164 3 9 0 -6.938562 -0.986895 -1.491871 4 8 0 -0.783419 0.307277 -1.221394 5 7 0 -2.204357 2.004705 0.784775 6 7 0 1.569344 -1.036717 0.238614 7 7 0 -1.995091 2.742745 -0.324946 8 7 0 -3.830450 3.466152 0.764798 9 7 0 8.697223 0.779570 -1.731513 10 6 0 -1.506734 -0.179289 -0.116395 11 6 0 -0.867491 -1.537577 0.291275 12 6 0 -1.388221 0.834179 1.047349 13 6 0 -2.976241 -0.397450 -0.489802 14 6 0 -0.783597 -2.491037 -0.903337 15 6 0 0.498885 -1.349168 0.899727 16 6 0 -3.934661 -0.764740 0.452952 17 6 0 -3.420148 -0.237135 -1.803059 18 6 0 2.669328 -0.932464 1.066505 19 6 0 -5.270030 -0.968937 0.152493 20 6 0 -4.751850 -0.432988 -2.158327 21 6 0 -3.307326 2.438456 1.413030 22 6 0 2.416528 -1.173445 2.389564 23 6 0 -5.651659 -0.795625 -1.169321 24 6 0 3.974135 -0.574150 0.479261 25 6 0 -2.994023 3.608042 -0.292434 26 6 0 5.158287 -0.666297 1.223011 27 6 0 4.034621 -0.132263 -0.848713 28 6 0 6.375594 -0.316982 0.660444 29 6 0 5.247468 0.218063 -1.422683 30 6 0 6.421307 0.127363 -0.666633 31 6 0 7.681996 0.488617 -1.256382 32 1 0 -1.519270 -1.969124 1.058062 33 1 0 -0.343973 1.144552 1.132547 34 1 0 -1.719496 0.407378 1.993881 35 1 0 -0.125535 -2.073282 -1.665967 36 1 0 -1.773749 -2.651113 -1.335995 37 1 0 -0.383478 -3.455179 -0.582660 38 1 0 -1.026863 1.242019 -1.341402 39 1 0 -2.694942 0.040100 -2.559026 40 1 0 -5.980306 -1.249787 0.919847 41 1 0 -5.093307 -0.309555 -3.178867 42 1 0 -3.675469 1.985351 2.323046 43 1 0 3.095869 -1.143146 3.228503 44 1 0 -3.115510 4.364826 -1.054024 45 1 0 5.135506 -1.024580 2.246364 46 1 0 3.117828 -0.065091 -1.422325 47 1 0 7.289741 -0.391495 1.238415 48 1 0 5.291169 0.562201 -2.449890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445425 0.000000 3 F 8.741162 4.679107 0.000000 4 O 4.531032 4.239653 6.295540 0.000000 5 N 4.975626 3.364847 6.045286 2.987480 0.000000 6 N 2.561240 5.341589 8.682254 3.077895 4.877433 7 N 5.885760 4.489176 6.301574 2.864135 1.349065 8 N 7.045258 4.506608 5.880693 4.817452 2.186414 9 N 9.345176 12.848770 15.737077 9.506096 11.255092 10 C 3.802559 2.863736 5.661177 1.407464 2.463456 11 C 2.834409 3.114579 6.351438 2.387200 3.818182 12 C 3.569869 2.876209 6.369476 2.406368 1.450914 13 C 4.990269 2.363643 4.129355 2.416679 2.826783 14 C 3.953180 4.138191 6.363365 2.816332 5.007991 15 C 1.744520 4.162375 7.820908 2.981153 4.309199 16 C 5.225508 1.351396 3.585403 3.725988 3.282360 17 C 6.219736 3.611926 3.610848 2.754461 3.633301 18 C 2.534987 6.261316 9.942826 4.323529 5.697291 19 C 6.536951 2.337042 2.342702 4.862712 4.317485 20 C 7.373952 4.107466 2.352166 4.144186 4.592812 21 C 5.820478 3.388488 5.775583 4.225189 1.341412 22 C 1.715252 6.012503 10.130056 5.046902 5.833400 23 C 7.480784 3.588197 1.340426 4.991880 4.852240 24 C 3.981016 7.642676 11.096967 5.128690 6.702059 25 C 7.009194 4.999579 6.173450 4.079802 2.086778 26 C 4.698378 8.733092 12.401900 6.498218 7.844414 27 C 4.972927 8.058712 11.025190 4.852381 6.794098 28 C 6.073655 10.008243 13.503629 7.428492 8.889390 29 C 6.290335 9.423640 12.245654 6.034905 7.974625 30 C 6.755899 10.316961 13.431630 7.228292 8.946121 31 C 8.189582 11.715894 14.696711 8.467429 10.208076 32 H 2.789337 2.387918 6.069239 3.304451 4.041701 33 H 3.266280 3.868753 7.410752 2.536766 2.078902 34 H 3.217833 2.282796 6.429084 3.350262 2.061184 35 H 4.400577 4.968478 6.901296 2.509486 5.192072 36 H 4.818512 3.951857 5.428555 3.121852 5.134172 37 H 3.891686 4.675432 7.063159 3.837188 5.915726 38 H 5.159567 4.537283 6.319722 0.973349 2.547314 39 H 6.419045 4.489471 4.494647 2.348310 3.909137 40 H 6.954456 2.580192 2.608399 5.832409 4.986758 41 H 8.326228 5.190388 2.590312 4.773606 5.423310 42 H 5.678162 2.970614 5.834005 4.872673 2.128573 43 H 2.451378 6.819477 11.090363 6.078996 6.631226 44 H 7.964988 5.998666 6.591537 4.682986 3.127548 45 H 4.424013 8.706443 12.639579 6.988052 8.073809 46 H 4.904935 7.434785 10.098789 3.924126 6.122173 47 H 6.774503 10.870082 14.500123 8.468463 9.802319 48 H 7.116492 9.901236 12.364620 6.202807 8.290162 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050566 2.253753 0.000000 9 N 7.614917 10.961663 13.053424 0.000000 10 C 3.213016 2.969893 4.411961 10.375391 0.000000 11 C 2.488333 4.469045 5.834437 10.047119 1.555562 12 C 3.591865 2.427778 3.601610 10.461417 1.547728 13 C 4.647752 3.294034 4.151038 11.798177 1.531822 14 C 2.992563 5.403214 6.895947 10.063235 2.546838 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082831 4.243649 12.912060 2.561590 17 C 5.450027 3.618741 4.525105 12.160159 2.551340 18 C 1.380664 6.099188 7.854041 6.862615 4.405225 19 C 6.840253 4.972902 4.702906 14.201793 3.854640 20 C 6.787291 4.587623 4.959530 13.510368 3.842477 21 C 6.102294 2.198889 1.322884 12.519954 3.526168 22 C 2.315815 6.493649 7.949242 7.761744 4.760268 23 C 7.360930 5.157860 5.021988 14.446027 4.320756 24 C 2.460670 6.876060 8.793015 5.387731 5.527263 25 C 6.533002 1.321992 1.355538 12.114307 4.072701 26 C 3.739887 8.073943 9.903761 4.831544 6.815694 27 C 2.842166 6.700554 8.798372 4.832249 5.589733 28 C 4.878114 8.966677 10.885143 3.509109 7.921713 29 C 4.226461 7.748142 9.886544 3.508771 6.890828 30 C 5.071104 8.820018 10.876352 2.595985 7.953026 31 C 6.475042 9.979713 12.061811 1.158054 9.283233 32 H 3.328726 4.933642 5.913526 10.941379 2.140798 33 H 3.036088 2.721157 4.204829 9.491010 2.159727 34 H 3.997855 3.302552 3.914444 11.069107 2.200616 35 H 2.752183 5.337386 7.093683 9.272762 2.809999 36 H 4.032610 5.492259 6.787067 11.025755 2.769230 37 H 3.215116 6.409210 7.848699 10.085242 3.494362 38 H 3.798602 2.054952 4.152463 9.742889 1.936758 39 H 5.212529 3.575639 4.906630 11.446092 2.725145 40 H 7.583317 5.776830 5.185172 15.052504 4.715148 41 H 7.523222 5.201955 5.603862 13.908980 4.717967 42 H 6.402016 3.226326 2.155210 13.075812 3.916625 43 H 3.358726 7.324276 8.676944 7.724880 5.770729 44 H 7.266047 2.101914 2.151016 12.363402 4.910834 45 H 4.092520 8.464619 10.136571 5.635982 7.100457 46 H 2.469935 5.935497 8.095168 5.651433 4.806773 47 H 5.842846 9.923490 11.779830 3.488965 8.902725 48 H 4.861746 7.896819 10.098074 3.487767 7.225406 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507546 2.889631 3.861743 2.489913 0.000000 16 C 3.167167 3.064997 1.393648 3.840420 4.494162 17 C 3.548723 3.660773 1.395492 3.583430 4.888812 18 C 3.670999 4.425505 5.880542 4.269908 2.216366 19 C 4.441279 4.372692 2.449614 4.853829 5.829521 20 C 4.723231 4.816229 2.436807 4.643016 6.145022 21 C 4.797913 2.527922 3.431144 6.002889 5.394147 22 C 3.914101 4.506463 6.162375 4.777033 2.434717 23 C 5.056886 5.074129 2.788933 5.161705 6.512800 24 C 4.940129 5.573238 7.019831 5.312443 3.585360 25 C 5.598237 3.473893 4.010392 6.515977 6.180258 26 C 6.159323 6.718561 8.317244 6.569400 4.720260 27 C 5.225437 5.825486 7.025051 5.364889 4.127873 28 C 7.354484 7.858225 9.422652 7.643687 5.971464 29 C 6.588828 7.107252 8.299308 6.631945 5.513515 30 C 7.537652 8.026584 9.413852 7.669595 6.301485 31 C 8.921571 9.364584 10.722442 8.981606 7.721615 32 H 1.094993 2.806385 2.643635 2.158864 2.117159 33 H 2.859306 1.092724 3.455231 4.189941 2.642585 34 H 2.721696 1.089874 2.897557 4.203640 3.033783 35 H 2.160619 4.172504 3.509744 1.090490 2.738070 36 H 2.170086 4.239837 2.690915 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722374 38 H 3.227567 2.450110 2.685732 3.766535 3.750309 39 H 3.735352 3.917144 2.133605 3.577876 4.908520 40 H 5.159341 5.044444 3.426075 5.645395 6.479984 41 H 5.604234 5.735563 3.423560 5.339522 6.999167 42 H 4.942050 2.860787 3.752169 6.229809 5.529022 43 H 4.948849 5.364169 7.159076 5.825734 3.494276 44 H 6.457691 4.456990 4.797606 7.243161 7.037807 45 H 6.334155 6.888515 8.583725 6.863447 4.839116 46 H 4.581202 5.216556 6.173957 4.623384 3.728223 47 H 8.291623 8.766174 10.410435 8.612431 6.866409 48 H 7.060606 7.544462 8.550612 6.972581 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767539 0.000000 19 C 1.383901 2.789585 7.991880 0.000000 20 C 2.756200 1.392123 8.106966 2.428094 0.000000 21 C 3.402318 4.185062 6.870485 4.129345 4.804834 22 C 6.652451 7.247175 1.368380 8.008089 8.521574 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911136 7.745836 1.475048 9.258360 9.116996 25 C 4.534493 4.153187 7.384880 5.130975 4.785545 26 C 9.126028 9.106636 2.508038 10.487488 10.473714 27 C 8.099619 7.516339 2.484433 9.395690 8.888622 28 C 10.322059 10.101078 3.778904 11.674915 11.479501 29 C 9.423131 8.687891 3.763851 10.700837 10.047457 30 C 10.454444 9.913554 4.266655 11.771160 11.286212 31 C 11.808448 11.139262 5.704570 13.109705 12.500535 32 H 2.766010 3.846964 4.314984 3.986055 4.811906 33 H 4.123141 4.470983 3.660374 5.449164 5.722575 34 H 2.941986 4.210032 4.681557 4.229805 5.209820 35 H 4.550994 3.774215 4.071747 5.567065 4.933130 36 H 3.380573 2.959065 5.335418 4.155634 3.803340 37 H 4.574041 4.589830 4.289926 5.531749 5.540671 38 H 3.962585 2.851111 4.918151 5.012436 4.165158 39 H 3.355098 1.083637 6.547193 3.873187 2.148312 40 H 2.153584 3.872221 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335781 4.693546 7.095702 3.997717 5.204773 43 H 7.568040 8.282267 2.213721 8.915181 9.545101 44 H 5.408737 4.672462 8.125408 5.877642 5.188074 45 H 9.249420 9.498269 2.735432 10.614263 10.840253 46 H 7.331015 6.551312 2.673530 8.582142 7.912577 47 H 11.258040 11.134456 4.655150 12.619846 12.511574 48 H 9.762337 8.771794 4.633909 10.984340 10.096418 21 22 23 24 25 21 C 0.000000 22 C 6.838271 0.000000 23 C 4.756439 8.826327 0.000000 24 C 7.935200 2.536642 9.768458 0.000000 25 C 2.091578 7.702583 5.217686 8.163423 0.000000 26 C 9.018991 3.022464 11.072258 1.401382 9.328811 27 C 8.101128 3.766792 9.714261 1.400870 7.981301 28 C 10.095433 4.404270 12.175055 2.421976 10.203113 29 C 9.282021 4.948105 10.949097 2.422059 8.982850 30 C 10.213347 5.202950 12.118626 2.791746 10.045078 31 C 11.475750 6.616685 13.395641 4.229676 11.164111 32 H 4.769687 4.230426 4.838902 5.697233 5.924823 33 H 3.245662 3.817534 6.102001 4.693269 3.888717 34 H 2.642701 4.445476 5.187964 5.972847 4.134720 35 H 6.321376 4.870227 5.693603 4.863814 6.510934 36 H 5.984372 5.798423 4.302185 6.375508 6.461820 37 H 6.875071 4.677655 5.930525 5.330741 7.535799 38 H 3.770792 5.622411 5.056713 5.623456 3.250864 39 H 4.680209 7.217226 3.372224 7.354256 4.237582 40 H 4.581615 8.524830 2.163075 9.987067 5.829753 41 H 5.641526 9.388895 2.141564 9.781125 5.299628 42 H 1.081186 6.862568 4.882191 8.274480 3.152496 43 H 7.558090 1.079927 9.796982 2.941673 8.488673 44 H 3.135929 8.551852 5.751139 8.775392 1.080509 45 H 9.163432 2.726813 11.317343 2.162018 9.695150 46 H 7.455843 4.031224 8.803499 2.146726 7.219646 47 H 10.969820 5.068017 13.169675 3.406306 11.139820 48 H 9.611275 5.890361 11.100858 3.406729 9.087144 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805463 6.152687 8.075677 7.531708 8.391817 33 H 5.793291 4.972699 6.892862 6.217056 7.073947 34 H 7.003636 6.440607 8.236094 7.761916 8.569096 35 H 6.184219 4.662870 7.124707 5.846247 6.978728 36 H 7.651217 6.349742 8.708946 7.585326 8.679108 37 H 6.461383 5.534633 7.555042 6.775390 7.690693 38 H 6.962324 5.267828 7.825231 6.357855 7.561283 39 H 8.745056 6.945639 9.631569 8.025261 9.311002 40 H 11.157985 10.231102 12.393777 11.563085 12.578294 41 H 11.162391 9.422321 12.094464 10.502104 11.793581 42 H 9.288517 8.601734 10.444561 9.837306 10.692763 43 H 2.915982 4.304281 4.246655 5.302434 5.276819 44 H 9.947502 8.449280 10.720997 9.341892 10.443038 45 H 1.084498 3.404068 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399607 3.328942 0.000000 34 H 9.947807 2.561955 1.782523 0.000000 35 H 8.227309 3.061646 4.270111 4.699880 0.000000 36 H 9.963702 2.502274 4.748161 4.521657 1.777465 37 H 9.003294 2.488041 4.909279 4.831445 1.774747 38 H 8.741800 4.038729 2.568318 3.507204 3.450935 39 H 10.467993 4.301454 4.513821 4.670691 3.444676 40 H 13.943332 4.520774 6.127508 4.696196 6.453133 41 H 12.943778 5.786145 6.577149 6.217228 5.484374 42 H 12.001855 4.678382 3.636358 2.534596 6.707217 43 H 6.618868 5.166484 4.632398 5.207317 5.932826 44 H 11.473973 6.864970 4.778354 5.186519 7.124862 45 H 4.587331 6.825707 5.997534 7.007518 6.639628 46 H 4.600625 5.592883 4.469303 5.940825 3.822511 47 H 2.674411 8.950984 7.787441 9.076082 8.139420 48 H 2.673186 8.068173 6.702821 8.301837 6.074618 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964132 4.801385 0.000000 39 H 3.096293 4.633127 2.389499 0.000000 40 H 4.974702 6.200465 5.988234 4.955803 0.000000 41 H 4.460778 6.230388 4.724365 2.501723 4.297704 42 H 6.204991 6.991402 4.582121 5.346033 4.212762 43 H 6.842645 5.654761 6.600754 8.272185 9.365800 44 H 7.148652 8.296907 3.767885 4.598387 6.605082 45 H 7.950894 6.661110 7.482267 9.248850 11.196948 46 H 5.533759 4.945390 4.346671 5.923803 9.469178 47 H 9.689185 8.460542 8.859443 10.691152 13.301590 48 H 7.840869 7.199133 6.450460 8.003904 11.903134 41 42 43 44 45 41 H 0.000000 42 H 6.127635 0.000000 43 H 10.431293 7.513878 0.000000 44 H 5.502406 4.168940 9.341254 0.000000 45 H 11.600561 9.311221 2.266887 10.393148 0.000000 46 H 8.400473 8.023777 4.774190 7.655998 4.295454 47 H 13.147584 11.272162 4.702552 11.668209 2.461195 48 H 10.446469 10.257041 6.322318 9.331701 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894092 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6314393316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000002 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1537 403. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000696 -0.000003260 -0.000002021 2 9 0.000000457 -0.000002379 -0.000000058 3 9 -0.000000263 0.000001285 0.000000676 4 8 -0.000000483 0.000001331 0.000000665 5 7 -0.000000262 -0.000001175 0.000003010 6 7 0.000000069 -0.000000424 -0.000001466 7 7 -0.000000259 0.000000069 0.000003415 8 7 0.000000288 -0.000001131 0.000005430 9 7 -0.000000399 0.000002794 -0.000001170 10 6 0.000000381 -0.000000114 0.000000245 11 6 0.000000114 -0.000000351 -0.000001483 12 6 0.000000360 -0.000001464 0.000001403 13 6 -0.000000108 0.000000419 0.000000378 14 6 -0.000000030 0.000000934 -0.000002819 15 6 0.000000419 -0.000000903 -0.000001784 16 6 0.000000186 -0.000000943 0.000000339 17 6 -0.000000630 0.000001991 0.000000510 18 6 0.000000216 -0.000001043 -0.000001809 19 6 -0.000000067 -0.000000578 0.000000078 20 6 -0.000000487 0.000002234 0.000000870 21 6 0.000000085 -0.000001712 0.000004067 22 6 0.000000768 -0.000002731 -0.000001792 23 6 -0.000000183 0.000000992 0.000000575 24 6 0.000000195 -0.000000340 -0.000001601 25 6 -0.000000558 0.000000040 0.000005680 26 6 0.000000453 -0.000001103 -0.000001989 27 6 -0.000000239 0.000001319 -0.000001165 28 6 0.000000186 -0.000000210 -0.000002126 29 6 -0.000000054 0.000002053 -0.000000779 30 6 0.000000048 0.000001362 -0.000001494 31 6 -0.000000866 0.000001927 -0.000001074 32 1 0.000000458 -0.000001435 -0.000001962 33 1 0.000000191 -0.000001379 0.000001656 34 1 0.000000379 -0.000002658 0.000001036 35 1 -0.000000274 0.000002024 -0.000002363 36 1 -0.000000151 0.000001466 -0.000002689 37 1 0.000000115 0.000000675 -0.000004024 38 1 -0.000000429 0.000001607 0.000001909 39 1 -0.000000584 0.000002873 0.000000867 40 1 0.000000373 -0.000001589 0.000000121 41 1 -0.000000779 0.000003463 0.000001059 42 1 0.000000445 -0.000003130 0.000003464 43 1 0.000000953 -0.000003697 -0.000002080 44 1 -0.000000546 0.000000972 0.000006250 45 1 0.000000607 -0.000002353 -0.000002437 46 1 -0.000000397 0.000001904 -0.000000763 47 1 0.000000300 -0.000000948 -0.000002229 48 1 -0.000000696 0.000003320 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000965 RMS 0.000000151 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 88 DE= 8.82D-11 DEPred=-2.04D-11 R=-4.32D+00 Trust test=-4.32D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00165 0.00250 0.00369 0.00476 0.00578 Eigenvalues --- 0.00848 0.00946 0.01323 0.01470 0.01492 Eigenvalues --- 0.01580 0.01841 0.01972 0.02094 0.02111 Eigenvalues --- 0.02149 0.02155 0.02186 0.02190 0.02196 Eigenvalues --- 0.02199 0.02211 0.02215 0.02235 0.02241 Eigenvalues --- 0.02271 0.02276 0.02285 0.02308 0.02468 Eigenvalues --- 0.02502 0.02575 0.02786 0.02910 0.04058 Eigenvalues --- 0.04900 0.05142 0.05303 0.05637 0.05692 Eigenvalues --- 0.05719 0.05842 0.06753 0.07016 0.07173 Eigenvalues --- 0.07789 0.08477 0.08718 0.09260 0.12294 Eigenvalues --- 0.14154 0.14866 0.15093 0.15929 0.15982 Eigenvalues --- 0.15994 0.16000 0.16004 0.16008 0.16016 Eigenvalues --- 0.16025 0.16041 0.16097 0.16303 0.17256 Eigenvalues --- 0.17621 0.19820 0.20494 0.20674 0.21988 Eigenvalues --- 0.22460 0.22758 0.23068 0.23710 0.24086 Eigenvalues --- 0.24274 0.24505 0.24913 0.24984 0.25099 Eigenvalues --- 0.25461 0.25963 0.26312 0.26920 0.27924 Eigenvalues --- 0.28296 0.28928 0.29772 0.31008 0.31539 Eigenvalues --- 0.32509 0.33713 0.34109 0.34238 0.34559 Eigenvalues --- 0.34575 0.34635 0.34914 0.35039 0.35177 Eigenvalues --- 0.35459 0.35483 0.35534 0.35612 0.35667 Eigenvalues --- 0.35702 0.35728 0.35938 0.36192 0.36548 Eigenvalues --- 0.37184 0.40211 0.40968 0.42079 0.42530 Eigenvalues --- 0.42865 0.43400 0.44328 0.45939 0.46247 Eigenvalues --- 0.46630 0.46860 0.47317 0.47523 0.47716 Eigenvalues --- 0.48302 0.49496 0.50053 0.50569 0.52368 Eigenvalues --- 0.52942 0.53396 0.55293 0.56535 0.60511 Eigenvalues --- 0.63591 0.65985 1.30119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.70522970D-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= 1.65224592D-03 Quartic linear search produced a step of -0.90445. Iteration 1 RMS(Cart)= 0.00002481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 0.00000 -0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91107 0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87772 -0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91861 0.00000 -0.00000 0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 0.00000 1.89553 A36 1.98878 0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 -0.00000 0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 -0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 -0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06351 -0.00000 -0.00000 0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A45 2.00346 0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 -0.00000 -0.00000 0.00000 0.00000 2.20326 A48 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 A49 2.11464 -0.00000 -0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 0.00000 -0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 0.00000 2.12463 A53 2.09171 -0.00000 -0.00000 0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 0.00000 -0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 -0.00000 -0.00000 0.00000 0.00000 1.92124 A58 2.10960 0.00000 0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 -0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 0.00000 2.06663 A61 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 -0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 -0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 0.00000 0.00000 -0.00000 0.00000 2.00085 A67 2.12476 -0.00000 -0.00000 0.00000 -0.00000 2.12476 A68 2.15756 -0.00000 0.00000 -0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 -0.00000 -0.00000 0.00000 0.00000 2.09992 A71 2.07693 0.00000 -0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 -0.00000 -0.00000 0.00000 0.00000 2.10574 A73 2.07700 -0.00000 -0.00000 0.00000 -0.00000 2.07700 A74 2.10043 0.00000 0.00000 -0.00000 0.00000 2.10043 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 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-0.00000 -0.00000 0.01399 D10 -1.01984 0.00000 0.00002 -0.00000 0.00002 -1.01983 D11 1.05756 0.00000 0.00002 0.00000 0.00002 1.05758 D12 3.12687 0.00000 0.00002 0.00000 0.00002 3.12689 D13 1.96653 0.00000 0.00004 0.00000 0.00005 1.96658 D14 -2.23925 0.00000 0.00005 0.00000 0.00005 -2.23920 D15 -0.16994 0.00000 0.00005 0.00000 0.00005 -0.16989 D16 -0.01981 -0.00000 0.00000 0.00000 0.00000 -0.01980 D17 3.12901 0.00000 0.00000 -0.00000 -0.00000 3.12901 D18 -3.01906 -0.00000 -0.00002 -0.00000 -0.00002 -3.01908 D19 0.12976 -0.00000 -0.00003 -0.00000 -0.00003 0.12973 D20 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D21 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D22 -0.00052 0.00000 0.00000 -0.00000 0.00000 -0.00052 D23 -3.13490 0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 -0.00405 -0.00000 0.00000 0.00000 0.00000 -0.00405 D25 3.13233 -0.00000 0.00000 0.00000 0.00000 3.13233 D26 0.01599 0.00000 -0.00000 -0.00000 -0.00000 0.01599 D27 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92925 0.00000 0.00001 -0.00000 0.00000 -0.92924 D31 1.22418 0.00000 0.00001 -0.00000 0.00001 1.22419 D32 -3.00951 -0.00000 0.00001 -0.00000 0.00000 -3.00950 D33 -2.99534 0.00000 0.00001 -0.00000 0.00000 -2.99533 D34 -0.84190 0.00000 0.00001 -0.00000 0.00000 -0.84190 D35 1.20759 0.00000 0.00001 -0.00000 0.00000 1.20759 D36 1.16469 -0.00000 0.00001 -0.00000 0.00000 1.16470 D37 -2.96506 0.00000 0.00001 -0.00000 0.00000 -2.96506 D38 -0.91557 -0.00000 0.00001 -0.00000 0.00000 -0.91556 D39 1.29046 -0.00000 0.00000 -0.00000 -0.00000 1.29046 D40 -0.78996 -0.00000 -0.00000 -0.00000 -0.00000 -0.78996 D41 -2.90126 0.00000 -0.00000 -0.00000 -0.00000 -2.90126 D42 -2.94496 -0.00000 0.00000 -0.00000 0.00000 -2.94496 D43 1.25780 -0.00000 -0.00000 -0.00000 -0.00000 1.25780 D44 -0.85350 0.00000 0.00000 -0.00000 -0.00000 -0.85350 D45 -0.83213 0.00000 -0.00000 -0.00000 -0.00000 -0.83213 D46 -2.91255 0.00000 -0.00000 -0.00000 -0.00000 -2.91256 D47 1.25933 0.00000 -0.00000 -0.00000 -0.00000 1.25933 D48 -3.04282 0.00000 0.00001 -0.00000 0.00000 -3.04281 D49 0.09997 0.00000 0.00001 -0.00000 0.00001 0.09997 D50 1.18202 -0.00000 0.00001 -0.00000 0.00000 1.18203 D51 -1.95838 -0.00000 0.00001 -0.00000 0.00001 -1.95837 D52 -0.93679 0.00000 0.00001 -0.00000 0.00000 -0.93679 D53 2.20599 0.00000 0.00001 -0.00000 0.00001 2.20600 D54 1.10601 -0.00000 0.00000 0.00000 0.00000 1.10602 D55 -0.99515 -0.00000 0.00000 0.00000 0.00000 -0.99515 D56 -3.08743 -0.00000 0.00000 0.00000 0.00000 -3.08742 D57 -1.06322 0.00000 0.00000 0.00000 0.00000 -1.06321 D58 3.11880 0.00000 0.00000 0.00000 0.00000 3.11881 D59 1.02653 0.00000 0.00000 0.00000 0.00000 1.02653 D60 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D61 1.05303 0.00000 0.00000 0.00000 0.00000 1.05303 D62 -1.03924 -0.00000 0.00000 0.00000 0.00000 -1.03924 D63 1.86191 -0.00000 -0.00000 -0.00000 -0.00000 1.86191 D64 -1.28312 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0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 0.00000 -0.00000 -0.00699 D85 0.00515 0.00000 0.00000 -0.00000 0.00000 0.00515 D86 -3.12667 0.00000 -0.00000 -0.00000 -0.00000 -3.12667 D87 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95725 -0.00000 -0.00002 -0.00001 -0.00003 -2.95729 D90 0.18440 -0.00000 -0.00002 -0.00001 -0.00003 0.18437 D91 0.19247 -0.00000 -0.00002 -0.00002 -0.00003 0.19243 D92 -2.94906 -0.00000 -0.00002 -0.00002 -0.00003 -2.94909 D93 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 0.00000 0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 0.00000 -0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 -0.00000 -0.00000 -0.00000 -3.12063 D105 3.13521 -0.00000 -0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 -0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.919734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550223 2.613107 2 9 0 -3.555639 -0.925051 1.740160 3 9 0 -6.938567 -0.986902 -1.491870 4 8 0 -0.783425 0.307279 -1.221403 5 7 0 -2.204358 2.004700 0.784776 6 7 0 1.569344 -1.036718 0.238608 7 7 0 -1.995109 2.742735 -0.324951 8 7 0 -3.830421 3.466181 0.764846 9 7 0 8.697227 0.779568 -1.731504 10 6 0 -1.506736 -0.179291 -0.116403 11 6 0 -0.867493 -1.537580 0.291262 12 6 0 -1.388222 0.834174 1.047343 13 6 0 -2.976245 -0.397453 -0.489807 14 6 0 -0.783595 -2.491034 -0.903355 15 6 0 0.498882 -1.349172 0.899717 16 6 0 -3.934663 -0.764741 0.452949 17 6 0 -3.420153 -0.237141 -1.803064 18 6 0 2.669324 -0.932464 1.066501 19 6 0 -5.270033 -0.968939 0.152492 20 6 0 -4.751855 -0.432996 -2.158330 21 6 0 -3.307299 2.438476 1.413065 22 6 0 2.416521 -1.173447 2.389560 23 6 0 -5.651663 -0.795631 -1.169322 24 6 0 3.974133 -0.574150 0.479261 25 6 0 -2.994022 3.608053 -0.292411 26 6 0 5.158279 -0.666260 1.223026 27 6 0 4.034628 -0.132300 -0.848725 28 6 0 6.375588 -0.316945 0.660461 29 6 0 5.247476 0.218025 -1.422693 30 6 0 6.421308 0.127361 -0.666628 31 6 0 7.681998 0.488615 -1.256375 32 1 0 -1.519271 -1.969131 1.058045 33 1 0 -0.343973 1.144546 1.132542 34 1 0 -1.719496 0.407368 1.993874 35 1 0 -0.125529 -2.073276 -1.665980 36 1 0 -1.773745 -2.651107 -1.336017 37 1 0 -0.383478 -3.455178 -0.582681 38 1 0 -1.026874 1.242019 -1.341410 39 1 0 -2.694948 0.040093 -2.559032 40 1 0 -5.980307 -1.249789 0.919847 41 1 0 -5.093314 -0.309565 -3.178870 42 1 0 -3.675425 1.985380 2.323092 43 1 0 3.095859 -1.143150 3.228501 44 1 0 -3.115516 4.364837 -1.054000 45 1 0 5.135492 -1.024510 2.246389 46 1 0 3.117840 -0.065156 -1.422349 47 1 0 7.289729 -0.391429 1.238445 48 1 0 5.291183 0.562133 -2.449910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531034 4.239654 6.295540 0.000000 5 N 4.975620 3.364842 6.045290 2.987482 0.000000 6 N 2.561240 5.341589 8.682256 3.077902 4.877433 7 N 5.885759 4.489164 6.301561 2.864132 1.349064 8 N 7.045244 4.506625 5.880756 4.817472 2.186414 9 N 9.345177 12.848770 15.737086 9.506104 11.255095 10 C 3.802557 2.863737 5.661177 1.407464 2.463456 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569863 2.876206 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826785 14 C 3.953181 4.138201 6.363367 2.816330 5.007992 15 C 1.744520 4.162375 7.820907 2.981156 4.309197 16 C 5.225501 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261313 9.942826 4.323534 5.697287 19 C 6.536944 2.337041 2.342702 4.862712 4.317485 20 C 7.373947 4.107466 2.352166 4.144186 4.592818 21 C 5.820463 3.388507 5.775636 4.225206 1.341412 22 C 1.715252 6.012497 10.130052 5.046906 5.833393 23 C 7.480777 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642674 11.096970 5.128697 6.702057 25 C 7.009189 4.999579 6.173471 4.079813 2.086778 26 C 4.698378 8.733084 12.401901 6.498219 7.844394 27 C 4.972929 8.058718 11.025197 4.852397 6.794118 28 C 6.073655 10.008237 13.503632 7.428495 8.889373 29 C 6.290336 9.423646 12.245663 6.034919 7.974645 30 C 6.755900 10.316961 13.431637 7.228301 8.946122 31 C 8.189583 11.715894 14.696718 8.467438 10.208078 32 H 2.789337 2.387923 6.069234 3.304451 4.041702 33 H 3.266275 3.868750 7.410754 2.536768 2.078903 34 H 3.217825 2.282791 6.429082 3.350262 2.061184 35 H 4.400577 4.968487 6.901304 2.509485 5.192073 36 H 4.818514 3.951870 5.428559 3.121845 5.134173 37 H 3.891690 4.675440 7.063158 3.837187 5.915726 38 H 5.159571 4.537281 6.319718 0.973349 2.547316 39 H 6.419041 4.489471 4.494647 2.348310 3.909145 40 H 6.954448 2.580191 2.608400 5.832409 4.986756 41 H 8.326223 5.190388 2.590311 4.773606 5.423318 42 H 5.678140 2.970650 5.834080 4.872692 2.128573 43 H 2.451378 6.819469 11.090357 6.079000 6.631218 44 H 7.964985 5.998662 6.591552 4.682996 3.127547 45 H 4.424012 8.706430 12.639577 6.988049 8.073775 46 H 4.904937 7.434797 10.098800 3.924150 6.122213 47 H 6.774502 10.870073 14.500124 8.468463 9.802292 48 H 7.116494 9.901246 12.364633 6.202826 8.290195 6 7 8 9 10 6 N 0.000000 7 N 5.225628 0.000000 8 N 7.050567 2.253753 0.000000 9 N 7.614917 10.961681 13.053414 0.000000 10 C 3.213018 2.969888 4.411981 10.375395 0.000000 11 C 2.488334 4.469041 5.834454 10.047119 1.555562 12 C 3.591863 2.427778 3.601612 10.461417 1.547727 13 C 4.647755 3.294022 4.151077 11.798183 1.531823 14 C 2.992563 5.403208 6.895975 10.063232 2.546838 15 C 1.296372 4.946059 6.476780 8.869482 2.534488 16 C 5.514889 4.082816 4.243684 12.912063 2.561590 17 C 5.450029 3.618733 4.525160 12.160169 2.551340 18 C 1.380664 6.099193 7.854029 6.862616 4.405226 19 C 6.840254 4.972887 4.702952 14.201798 3.854640 20 C 6.787293 4.587614 4.959595 13.510378 3.842477 21 C 6.102292 2.198889 1.322884 12.519941 3.526188 22 C 2.315815 6.493652 7.949222 7.761746 4.760267 23 C 7.360932 5.157847 5.022049 14.446035 4.320756 24 C 2.460670 6.876069 8.793003 5.387731 5.527265 25 C 6.533008 1.321992 1.355537 12.114315 4.072710 26 C 3.739890 8.073935 9.903723 4.831544 6.815690 27 C 2.842163 6.700588 8.798390 4.832249 5.589742 28 C 4.878116 8.966673 10.885107 3.509109 7.921710 29 C 4.226459 7.748176 9.886559 3.508771 6.890837 30 C 5.071104 8.820034 10.876341 2.595985 7.953029 31 C 6.475042 9.979730 12.061800 1.158054 9.283236 32 H 3.328726 4.933638 5.913544 10.941379 2.140798 33 H 3.036085 2.721165 4.204820 9.491010 2.159728 34 H 3.997851 3.302552 3.914442 11.069105 2.200615 35 H 2.752181 5.337382 7.093710 9.272757 2.810000 36 H 4.032609 5.492248 6.787102 11.025751 2.769229 37 H 3.215116 6.409205 7.848724 10.085240 3.494362 38 H 3.798611 2.054949 4.152479 9.742904 1.936758 39 H 5.212532 3.575635 4.906684 11.446103 2.725144 40 H 7.583318 5.776814 5.185211 15.052507 4.715148 41 H 7.523225 5.201948 5.603932 13.908993 4.717967 42 H 6.402011 3.226326 2.155210 13.075788 3.916649 43 H 3.358726 7.324280 8.676917 7.724882 5.770727 44 H 7.266054 2.101914 2.151016 12.363416 4.910841 45 H 4.092524 8.464597 10.136513 5.635981 7.100450 46 H 2.469929 5.935552 8.095214 5.651433 4.806789 47 H 5.842849 9.923477 11.779779 3.488965 8.902720 48 H 4.861743 7.896868 10.098110 3.487767 7.225419 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064995 1.393648 3.840427 4.494162 17 C 3.548720 3.660775 1.395492 3.583427 4.888811 18 C 3.670999 4.425501 5.880543 4.269909 2.216366 19 C 4.441280 4.372691 2.449614 4.853835 5.829520 20 C 4.723228 4.816232 2.436807 4.643014 6.145021 21 C 4.797928 2.527923 3.431182 6.002912 5.394146 22 C 3.914102 4.506457 6.162373 4.777035 2.434717 23 C 5.056884 5.074130 2.788933 5.161707 6.512798 24 C 4.940130 5.573235 7.019834 5.312443 3.585361 25 C 5.598244 3.473894 4.010406 6.515989 6.180261 26 C 6.159326 6.718544 8.317243 6.569411 4.720262 27 C 5.225434 5.825500 7.025060 5.364875 4.127871 28 C 7.354486 7.858212 9.422652 7.643695 5.971465 29 C 6.588826 7.107264 8.299318 6.631932 5.513514 30 C 7.537652 8.026584 9.413857 7.669593 6.301485 31 C 8.921571 9.364583 10.722448 8.981603 7.721615 32 H 1.094993 2.806387 2.643632 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897555 4.203639 3.033779 35 H 2.160619 4.172502 3.509750 1.090490 2.738068 36 H 2.170086 4.239836 2.690917 1.092345 3.443600 37 H 2.162228 4.697342 4.010081 1.092016 2.722375 38 H 3.227567 2.450112 2.685729 3.766533 3.750314 39 H 3.735347 3.917147 2.133605 3.577869 4.908519 40 H 5.159343 5.044443 3.426075 5.645403 6.479983 41 H 5.604231 5.735566 3.423561 5.339519 6.999165 42 H 4.942070 2.860788 3.752218 6.229841 5.529020 43 H 4.948849 5.364163 7.159073 5.825735 3.494276 44 H 6.457698 4.456991 4.797615 7.243171 7.037811 45 H 6.334161 6.888488 8.583720 6.863467 4.839120 46 H 4.581197 5.216585 6.173971 4.623357 3.728220 47 H 8.291627 8.766154 10.410433 8.612445 6.866411 48 H 7.060602 7.544484 8.550625 6.972560 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767541 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402354 4.185110 6.870470 4.129389 4.804889 22 C 6.652446 7.247173 1.368381 8.008084 8.521572 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911136 7.745841 1.475048 9.258361 9.117000 25 C 4.534501 4.153213 7.384878 5.130987 4.785573 26 C 9.126024 9.106638 2.508039 10.487485 10.473717 27 C 8.099626 7.516349 2.484433 9.395696 8.888632 28 C 10.322057 10.101082 3.778905 11.674914 11.479505 29 C 9.423139 8.687902 3.763852 10.700845 10.047468 30 C 10.454446 9.913562 4.266656 11.771164 11.286220 31 C 11.808451 11.139270 5.704570 13.109709 12.500544 32 H 2.766011 3.846958 4.314984 3.986054 4.811900 33 H 4.123139 4.470987 3.660368 5.449163 5.722578 34 H 2.941982 4.210031 4.681550 4.229802 5.209819 35 H 4.551003 3.774219 4.071745 5.567074 4.933135 36 H 3.380583 2.959058 5.335419 4.155644 3.803335 37 H 4.574046 4.589825 4.289929 5.531752 5.540666 38 H 3.962581 2.851109 4.918160 5.012432 4.165155 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335836 4.693604 7.095679 3.997785 5.204842 43 H 7.568034 8.282265 2.213722 8.915175 9.545098 44 H 5.408740 4.672484 8.125411 5.877647 5.188097 45 H 9.249413 9.498268 2.735433 10.614257 10.840253 46 H 7.331027 6.551326 2.673530 8.582153 7.912590 47 H 11.258035 11.134458 4.655150 12.619843 12.511577 48 H 9.762348 8.771809 4.633909 10.984351 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756492 8.826323 0.000000 24 C 7.935185 2.536642 9.768461 0.000000 25 C 2.091578 7.702576 5.217706 8.163424 0.000000 26 C 9.018952 3.022462 11.072258 1.401382 9.328789 27 C 8.101140 3.766795 9.714269 1.400870 7.981331 28 C 10.095397 4.404269 12.175057 2.421977 10.203096 29 C 9.282031 4.948108 10.949106 2.422059 8.982879 30 C 10.213333 5.202952 12.118632 2.791746 10.045084 31 C 11.475736 6.616686 13.395648 4.229677 11.164118 32 H 4.769705 4.230426 4.838898 5.697233 5.924830 33 H 3.245650 3.817527 6.102002 4.693265 3.888717 34 H 2.642699 4.445467 5.187962 5.972842 4.134719 35 H 6.321399 4.870227 5.693611 4.863812 6.510948 36 H 5.984404 5.798425 4.302188 6.375507 6.461832 37 H 6.875092 4.677660 5.930524 5.330743 7.535810 38 H 3.770806 5.622418 5.056709 5.623467 3.250875 39 H 4.680253 7.217226 3.372224 7.354261 4.237612 40 H 4.581653 8.524823 2.163075 9.987066 5.829760 41 H 5.641582 9.388893 2.141564 9.781131 5.299660 42 H 1.081186 6.862536 4.882263 8.274457 3.152496 43 H 7.558061 1.079927 9.796977 2.941674 8.488663 44 H 3.135930 8.551849 5.751154 8.775398 1.080509 45 H 9.163374 2.726809 11.317340 2.162018 9.695110 46 H 7.455880 4.031228 8.803510 2.146726 7.219701 47 H 10.969770 5.068015 13.169675 3.406306 11.139790 48 H 9.611302 5.890364 11.100870 3.406729 9.087192 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805466 6.152684 8.075679 7.531705 8.391817 33 H 5.793270 4.972716 6.892845 6.217071 7.073946 34 H 7.003618 6.440617 8.236079 7.761925 8.569094 35 H 6.184228 4.662853 7.124713 5.846232 6.978724 36 H 7.651227 6.349728 8.708953 7.585313 8.679106 37 H 6.461401 5.534614 7.555056 6.775373 7.690692 38 H 6.962325 5.267855 7.825235 6.357880 7.561297 39 H 8.745059 6.945650 9.631574 8.025274 9.311011 40 H 11.157980 10.231107 12.393773 11.563092 12.578295 41 H 11.162395 9.422331 12.094470 10.502116 11.793591 42 H 9.288469 8.601738 10.444515 9.837306 10.692739 43 H 2.915978 4.304286 4.246653 5.302439 5.276821 44 H 9.947485 8.449316 10.720984 9.341928 10.443049 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399607 3.328943 0.000000 34 H 9.947805 2.561955 1.782522 0.000000 35 H 8.227305 3.061646 4.270108 4.699878 0.000000 36 H 9.963698 2.502275 4.748159 4.521658 1.777465 37 H 9.003292 2.488040 4.909278 4.831443 1.774747 38 H 8.741814 4.038728 2.568325 3.507205 3.450935 39 H 10.468003 4.301447 4.513825 4.670691 3.444675 40 H 13.943335 4.520773 6.127507 4.696192 6.453143 41 H 12.943789 5.786138 6.577153 6.217228 5.484378 42 H 12.001831 4.678407 3.636341 2.534593 6.707245 43 H 6.618870 5.166484 4.632391 5.207308 5.932826 44 H 11.473987 6.864975 4.778356 5.186518 7.124875 45 H 4.587330 6.825713 5.997500 7.007489 6.639645 46 H 4.600625 5.592877 4.469340 5.940848 3.822478 47 H 2.674412 8.950987 7.787416 9.076061 8.139431 48 H 2.673186 8.068169 6.702847 8.301855 6.074595 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096278 4.633118 2.389498 0.000000 40 H 4.974714 6.200470 5.988229 4.955803 0.000000 41 H 4.460770 6.230380 4.724363 2.501723 4.297704 42 H 6.205036 6.991430 4.582137 5.346084 4.212826 43 H 6.842646 5.654765 6.600761 8.272185 9.365792 44 H 7.148661 8.296916 3.767893 4.598414 6.605083 45 H 7.950913 6.661142 7.482261 9.248851 11.196940 46 H 5.533733 4.945353 4.346713 5.923818 9.469188 47 H 9.689198 8.460565 8.859441 10.691156 13.301584 48 H 7.840848 7.199105 6.450494 8.003919 11.903144 41 42 43 44 45 41 H 0.000000 42 H 6.127705 0.000000 43 H 10.431291 7.513837 0.000000 44 H 5.502435 4.168940 9.341248 0.000000 45 H 11.600563 9.311153 2.266875 10.393112 0.000000 46 H 8.400485 8.023806 4.774197 7.656059 4.295454 47 H 13.147590 11.272101 4.702547 11.668183 2.461195 48 H 10.446484 10.257058 6.322324 9.331759 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302723781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1452 428. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000801 -0.000003173 -0.000001960 2 9 0.000000484 -0.000002400 -0.000000096 3 9 -0.000000279 0.000001282 0.000000672 4 8 -0.000000379 0.000001355 0.000000719 5 7 0.000000196 -0.000000989 0.000003227 6 7 0.000000211 -0.000000283 -0.000001590 7 7 -0.000000284 0.000000228 0.000003949 8 7 -0.000000039 -0.000001214 0.000005344 9 7 -0.000000465 0.000002758 -0.000001169 10 6 0.000000019 -0.000000024 0.000000249 11 6 0.000000157 -0.000000438 -0.000001570 12 6 0.000000123 -0.000001452 0.000001417 13 6 -0.000000094 0.000000349 0.000000365 14 6 -0.000000046 0.000001004 -0.000002762 15 6 0.000000288 -0.000001056 -0.000001660 16 6 0.000000145 -0.000000911 0.000000160 17 6 -0.000000469 0.000001974 0.000000691 18 6 0.000000326 -0.000001104 -0.000001701 19 6 0.000000134 -0.000000599 0.000000270 20 6 -0.000000512 0.000002258 0.000000810 21 6 0.000000032 -0.000002055 0.000003813 22 6 0.000000697 -0.000002738 -0.000001954 23 6 -0.000000266 0.000000978 0.000000546 24 6 0.000000143 -0.000000294 -0.000001617 25 6 -0.000000371 0.000000060 0.000005320 26 6 0.000000346 -0.000001160 -0.000002019 27 6 -0.000000226 0.000001327 -0.000001048 28 6 0.000000218 -0.000000322 -0.000001929 29 6 -0.000000350 0.000002104 -0.000000957 30 6 -0.000000142 0.000001287 -0.000001379 31 6 -0.000000442 0.000002064 -0.000001213 32 1 0.000000445 -0.000001418 -0.000001921 33 1 0.000000201 -0.000001429 0.000001542 34 1 0.000000500 -0.000002581 0.000001059 35 1 -0.000000273 0.000002013 -0.000002395 36 1 -0.000000137 0.000001468 -0.000002677 37 1 0.000000121 0.000000662 -0.000004019 38 1 -0.000000421 0.000001566 0.000001895 39 1 -0.000000646 0.000002895 0.000000836 40 1 0.000000326 -0.000001598 0.000000092 41 1 -0.000000787 0.000003477 0.000001025 42 1 0.000000456 -0.000003130 0.000003490 43 1 0.000000894 -0.000003722 -0.000002088 44 1 -0.000000588 0.000001027 0.000006243 45 1 0.000000642 -0.000002362 -0.000002462 46 1 -0.000000363 0.000001933 -0.000000766 47 1 0.000000339 -0.000000966 -0.000002233 48 1 -0.000000662 0.000003353 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000033 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 89 DE= -4.64D-11 DEPred=-7.92D-11 R= 5.86D-01 Trust test= 5.86D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00111 0.00264 0.00333 0.00460 0.00576 Eigenvalues --- 0.00848 0.00943 0.01318 0.01481 0.01495 Eigenvalues --- 0.01585 0.01841 0.01968 0.02093 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02196 Eigenvalues --- 0.02199 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02271 0.02275 0.02285 0.02308 0.02476 Eigenvalues --- 0.02500 0.02560 0.02783 0.02865 0.04066 Eigenvalues --- 0.04887 0.05127 0.05289 0.05636 0.05697 Eigenvalues --- 0.05719 0.05829 0.06740 0.07030 0.07178 Eigenvalues --- 0.07789 0.08473 0.08803 0.09252 0.12248 Eigenvalues --- 0.14237 0.15010 0.15116 0.15923 0.15976 Eigenvalues --- 0.15992 0.16000 0.16004 0.16007 0.16016 Eigenvalues --- 0.16022 0.16047 0.16095 0.16301 0.17284 Eigenvalues --- 0.17572 0.20020 0.20349 0.21063 0.21983 Eigenvalues --- 0.22468 0.22753 0.23013 0.23673 0.24088 Eigenvalues --- 0.24271 0.24509 0.24910 0.24983 0.25114 Eigenvalues --- 0.25451 0.25966 0.26326 0.26950 0.27929 Eigenvalues --- 0.28426 0.28954 0.29799 0.30995 0.31617 Eigenvalues --- 0.32542 0.33712 0.34089 0.34198 0.34562 Eigenvalues --- 0.34576 0.34624 0.34928 0.35029 0.35193 Eigenvalues --- 0.35461 0.35483 0.35539 0.35614 0.35675 Eigenvalues --- 0.35705 0.35738 0.35939 0.36196 0.36517 Eigenvalues --- 0.37088 0.40156 0.40966 0.42023 0.42556 Eigenvalues --- 0.42948 0.43508 0.44220 0.45932 0.46229 Eigenvalues --- 0.46611 0.46812 0.47305 0.47516 0.47699 Eigenvalues --- 0.48285 0.49556 0.50116 0.50488 0.52374 Eigenvalues --- 0.52939 0.53353 0.55261 0.56529 0.60483 Eigenvalues --- 0.63473 0.65959 1.30017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.75496130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10555084D-03 Quartic linear search produced a step of 0.00974. Iteration 1 RMS(Cart)= 0.00003372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 -0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 -0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 -0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 -0.00000 0.00000 0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 0.00000 0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 0.00000 0.00000 1.95337 A26 1.91133 0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 -0.00000 0.00000 0.00000 2.11380 A38 2.18060 0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 -0.00000 0.00000 0.00000 2.15989 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 -0.00000 -0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 0.00000 -0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 -0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 -0.00000 -0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 0.00000 -0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 -0.00000 -0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 -0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 -0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.142787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550224 2.613104 2 9 0 -3.555642 -0.925062 1.740155 3 9 0 -6.938563 -0.986888 -1.491882 4 8 0 -0.783422 0.307290 -1.221394 5 7 0 -2.204359 2.004697 0.784796 6 7 0 1.569345 -1.036722 0.238605 7 7 0 -1.995104 2.742744 -0.324922 8 7 0 -3.830436 3.466162 0.764859 9 7 0 8.697228 0.779554 -1.731514 10 6 0 -1.506736 -0.179288 -0.116399 11 6 0 -0.867492 -1.537579 0.291257 12 6 0 -1.388222 0.834169 1.047354 13 6 0 -2.976243 -0.397447 -0.489807 14 6 0 -0.783594 -2.491027 -0.903365 15 6 0 0.498883 -1.349174 0.899714 16 6 0 -3.934663 -0.764743 0.452944 17 6 0 -3.420149 -0.237124 -1.803064 18 6 0 2.669325 -0.932464 1.066499 19 6 0 -5.270032 -0.968939 0.152483 20 6 0 -4.751851 -0.432976 -2.158334 21 6 0 -3.307312 2.438455 1.413074 22 6 0 2.416520 -1.173446 2.389557 23 6 0 -5.651660 -0.795620 -1.169331 24 6 0 3.974134 -0.574151 0.479258 25 6 0 -2.994026 3.608052 -0.292386 26 6 0 5.158272 -0.666201 1.223042 27 6 0 4.034636 -0.132363 -0.848748 28 6 0 6.375581 -0.316890 0.660475 29 6 0 5.247484 0.217957 -1.422718 30 6 0 6.421310 0.127353 -0.666635 31 6 0 7.681999 0.488603 -1.256384 32 1 0 -1.519271 -1.969135 1.058038 33 1 0 -0.343974 1.144541 1.132554 34 1 0 -1.719494 0.407357 1.993883 35 1 0 -0.125530 -2.073263 -1.665988 36 1 0 -1.773745 -2.651099 -1.336026 37 1 0 -0.383475 -3.455172 -0.582697 38 1 0 -1.026871 1.242031 -1.341395 39 1 0 -2.694943 0.040116 -2.559029 40 1 0 -5.980309 -1.249795 0.919834 41 1 0 -5.093307 -0.309536 -3.178873 42 1 0 -3.675444 1.985347 2.323093 43 1 0 3.095857 -1.143151 3.228500 44 1 0 -3.115518 4.364842 -1.053969 45 1 0 5.135481 -1.024399 2.246424 46 1 0 3.117854 -0.065265 -1.422386 47 1 0 7.289717 -0.391327 1.238474 48 1 0 5.291198 0.562017 -2.449951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531028 4.239653 6.295540 0.000000 5 N 4.975610 3.364842 6.045291 2.987483 0.000000 6 N 2.561240 5.341592 8.682256 3.077902 4.877437 7 N 5.885749 4.489166 6.301567 2.864135 1.349064 8 N 7.045237 4.506613 5.880731 4.817465 2.186414 9 N 9.345178 12.848775 15.737081 9.506103 11.255105 10 C 3.802553 2.863736 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351437 2.387200 3.818182 12 C 3.569855 2.876207 6.369478 2.406367 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826785 14 C 3.953185 4.138199 6.363366 2.816331 5.007993 15 C 1.744520 4.162377 7.820907 2.981154 4.309197 16 C 5.225502 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611926 3.610847 2.754460 3.633308 18 C 2.534987 6.261316 9.942826 4.323530 5.697286 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373947 4.107466 2.352166 4.144186 4.592818 21 C 5.820456 3.388494 5.775615 4.225200 1.341412 22 C 1.715252 6.012498 10.130052 5.046898 5.833384 23 C 7.480778 3.588197 1.340426 4.991879 4.852244 24 C 3.981017 7.642677 11.096968 5.128694 6.702058 25 C 7.009179 4.999575 6.173462 4.079811 2.086778 26 C 4.698377 8.733081 12.401898 6.498207 7.844367 27 C 4.972931 8.058728 11.025196 4.852407 6.794156 28 C 6.073655 10.008235 13.503628 7.428483 8.889353 29 C 6.290338 9.423656 12.245660 6.034927 7.974680 30 C 6.755902 10.316965 13.431633 7.228298 8.946129 31 C 8.189584 11.715898 14.696713 8.467436 10.208087 32 H 2.789338 2.387923 6.069237 3.304451 4.041701 33 H 3.266266 3.868752 7.410753 2.536765 2.078903 34 H 3.217815 2.282795 6.429087 3.350262 2.061184 35 H 4.400580 4.968485 6.901300 2.509486 5.192074 36 H 4.818516 3.951867 5.428558 3.121849 5.134175 37 H 3.891696 4.675440 7.063160 3.837188 5.915727 38 H 5.159563 4.537281 6.319718 0.973349 2.547317 39 H 6.419039 4.489471 4.494647 2.348310 3.909145 40 H 6.954451 2.580192 2.608399 5.832409 4.986757 41 H 8.326223 5.190388 2.590312 4.773605 5.423318 42 H 5.678135 2.970631 5.834052 4.872685 2.128573 43 H 2.451376 6.819470 11.090357 6.078992 6.631208 44 H 7.964975 5.998660 6.591545 4.682994 3.127548 45 H 4.424012 8.706423 12.639576 6.988031 8.073725 46 H 4.904940 7.434813 10.098799 3.924175 6.122282 47 H 6.774502 10.870067 14.500120 8.468447 9.802256 48 H 7.116496 9.901260 12.364629 6.202842 8.290253 6 7 8 9 10 6 N 0.000000 7 N 5.225631 0.000000 8 N 7.050570 2.253753 0.000000 9 N 7.614916 10.961687 13.053433 0.000000 10 C 3.213019 2.969891 4.411973 10.375396 0.000000 11 C 2.488333 4.469044 5.834447 10.047118 1.555562 12 C 3.591867 2.427778 3.601611 10.461424 1.547728 13 C 4.647755 3.294028 4.151061 11.798182 1.531822 14 C 2.992561 5.403213 6.895964 10.063226 2.546839 15 C 1.296372 4.946059 6.476779 8.869481 2.534488 16 C 5.514891 4.082821 4.243668 12.912064 2.561590 17 C 5.450029 3.618738 4.525140 12.160164 2.551339 18 C 1.380665 6.099189 7.854031 6.862616 4.405225 19 C 6.840255 4.972892 4.702931 14.201797 3.854640 20 C 6.787293 4.587619 4.959571 13.510371 3.842477 21 C 6.102296 2.198889 1.322884 12.519959 3.526180 22 C 2.315814 6.493640 7.949218 7.761748 4.760263 23 C 7.360932 5.157853 5.022025 14.446031 4.320756 24 C 2.460670 6.876067 8.793010 5.387731 5.527265 25 C 6.533011 1.321992 1.355538 12.114327 4.072707 26 C 3.739893 8.073902 9.903699 4.831544 6.815682 27 C 2.842158 6.700627 8.798436 4.832249 5.589753 28 C 4.878119 8.966646 10.885090 3.509109 7.921703 29 C 4.226455 7.748212 9.886606 3.508771 6.890846 30 C 5.071104 8.820037 10.876356 2.595985 7.953030 31 C 6.475041 9.979734 12.061818 1.158054 9.283237 32 H 3.328725 4.933639 5.913535 10.941377 2.140798 33 H 3.036090 2.721161 4.204824 9.491018 2.159727 34 H 3.997853 3.302552 3.914443 11.069111 2.200616 35 H 2.752180 5.337386 7.093700 9.272751 2.810000 36 H 4.032608 5.492256 6.787090 11.025745 2.769230 37 H 3.215111 6.409209 7.848714 10.085229 3.494362 38 H 3.798611 2.054953 4.152475 9.742904 1.936758 39 H 5.212531 3.575640 4.906666 11.446096 2.725145 40 H 7.583320 5.776819 5.185192 15.052508 4.715148 41 H 7.523223 5.201953 5.603907 13.908984 4.717967 42 H 6.402015 3.226325 2.155210 13.075809 3.916639 43 H 3.358726 7.324266 8.676914 7.724888 5.770723 44 H 7.266057 2.101914 2.151016 12.363427 4.910838 45 H 4.092532 8.464540 10.136462 5.635980 7.100436 46 H 2.469919 5.935628 8.095292 5.651433 4.806811 47 H 5.842853 9.923432 11.779743 3.488965 8.902708 48 H 4.861737 7.896931 10.098182 3.487767 7.225434 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064997 1.393648 3.840426 4.494163 17 C 3.548721 3.660775 1.395492 3.583429 4.888811 18 C 3.670999 4.425500 5.880542 4.269910 2.216367 19 C 4.441281 4.372693 2.449614 4.853833 5.829521 20 C 4.723229 4.816232 2.436807 4.643015 6.145021 21 C 4.797922 2.527923 3.431167 6.002903 5.394145 22 C 3.914101 4.506450 6.162370 4.777037 2.434717 23 C 5.056885 5.074131 2.788933 5.161707 6.512799 24 C 4.940129 5.573236 7.019833 5.312441 3.585361 25 C 5.598242 3.473894 4.010400 6.515986 6.180260 26 C 6.159331 6.718524 8.317237 6.569427 4.720265 27 C 5.225429 5.825529 7.025065 5.364850 4.127868 28 C 7.354489 7.858197 9.422646 7.643707 5.971468 29 C 6.588821 7.107291 8.299322 6.631910 5.513511 30 C 7.537651 8.026589 9.413856 7.669589 6.301485 31 C 8.921570 9.364590 10.722447 8.981597 7.721615 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189939 2.642582 34 H 2.721695 1.089874 2.897558 4.203640 3.033778 35 H 2.160619 4.172503 3.509748 1.090490 2.738069 36 H 2.170086 4.239838 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722374 38 H 3.227567 2.450112 2.685729 3.766534 3.750312 39 H 3.735349 3.917146 2.133605 3.577872 4.908518 40 H 5.159343 5.044445 3.426075 5.645401 6.479985 41 H 5.604232 5.735566 3.423560 5.339520 6.999165 42 H 4.942061 2.860787 3.752199 6.229828 5.529019 43 H 4.948849 5.364155 7.159070 5.825737 3.494276 44 H 6.457696 4.456991 4.797611 7.243169 7.037809 45 H 6.334171 6.888451 8.583712 6.863499 4.839127 46 H 4.581186 5.216639 6.173983 4.623310 3.728214 47 H 8.291632 8.766128 10.410424 8.612465 6.866415 48 H 7.060594 7.544526 8.550633 6.972525 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767539 0.000000 19 C 1.383901 2.789585 7.991880 0.000000 20 C 2.756200 1.392123 8.106965 2.428094 0.000000 21 C 3.402337 4.185093 6.870474 4.129370 4.804869 22 C 6.652446 7.247170 1.368381 8.008084 8.521570 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911137 7.745838 1.475048 9.258361 9.116997 25 C 4.534496 4.153204 7.384877 5.130980 4.785563 26 C 9.126020 9.106631 2.508039 10.487482 10.473712 27 C 8.099632 7.516350 2.484433 9.395700 8.888630 28 C 10.322053 10.101075 3.778905 11.674911 11.479499 29 C 9.423144 8.687901 3.763852 10.700848 10.047465 30 C 10.454447 9.913557 4.266656 11.771163 11.286215 31 C 11.808452 11.139266 5.704571 13.109709 12.500538 32 H 2.766012 3.846961 4.314984 3.986055 4.811903 33 H 4.123141 4.470984 3.660367 5.449164 5.722577 34 H 2.941987 4.210034 4.681549 4.229807 5.209822 35 H 4.551000 3.774217 4.071747 5.567071 4.933132 36 H 3.380580 2.959062 5.335419 4.155641 3.803338 37 H 4.574046 4.589828 4.289928 5.531753 5.540669 38 H 3.962582 2.851108 4.918155 5.012432 4.165155 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335813 4.693583 7.095685 3.997758 5.204817 43 H 7.568033 8.282261 2.213722 8.915174 9.545095 44 H 5.408737 4.672477 8.125408 5.877642 5.188089 45 H 9.249406 9.498261 2.735435 10.614254 10.840250 46 H 7.331039 6.551330 2.673530 8.582160 7.912590 47 H 11.258029 11.134449 4.655151 12.619838 12.511570 48 H 9.762357 8.771810 4.633909 10.984356 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756472 8.826322 0.000000 24 C 7.935192 2.536643 9.768460 0.000000 25 C 2.091578 7.702568 5.217698 8.163425 0.000000 26 C 9.018932 3.022460 11.072255 1.401382 9.328759 27 C 8.101183 3.766799 9.714269 1.400870 7.981375 28 C 10.095383 4.404268 12.175053 2.421977 10.203071 29 C 9.282073 4.948112 10.949105 2.422060 8.982922 30 C 10.213348 5.202954 12.118629 2.791746 10.045092 31 C 11.475753 6.616689 13.395644 4.229677 11.164129 32 H 4.769696 4.230427 4.838900 5.697233 5.924826 33 H 3.245656 3.817519 6.102002 4.693267 3.888717 34 H 2.642700 4.445460 5.187967 5.972843 4.134719 35 H 6.321390 4.870230 5.693607 4.863812 6.510944 36 H 5.984392 5.798426 4.302188 6.375506 6.461830 37 H 6.875083 4.677663 5.930526 5.330739 7.535807 38 H 3.770802 5.622408 5.056709 5.623464 3.250873 39 H 4.680238 7.217222 3.372224 7.354257 4.237603 40 H 4.581635 8.524825 2.163075 9.987068 5.829754 41 H 5.641562 9.388891 2.141564 9.781127 5.299650 42 H 1.081186 6.862537 4.882236 8.274467 3.152496 43 H 7.558059 1.079927 9.796976 2.941677 8.488654 44 H 3.135929 8.551839 5.751147 8.775398 1.080509 45 H 9.163329 2.726803 11.317338 2.162019 9.695053 46 H 7.455951 4.031234 8.803512 2.146726 7.219781 47 H 10.969739 5.068013 13.169670 3.406306 11.139746 48 H 9.611367 5.890369 11.100870 3.406729 9.087264 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805472 6.152678 8.075683 7.531700 8.391816 33 H 5.793245 4.972753 6.892827 6.217104 7.073953 34 H 7.003599 6.440642 8.236065 7.761948 8.569098 35 H 6.184245 4.662827 7.124726 5.846209 6.978719 36 H 7.651242 6.349706 8.708964 7.585292 8.679101 37 H 6.461425 5.534577 7.555073 6.775339 7.690684 38 H 6.962304 5.267876 7.825217 6.357899 7.561296 39 H 8.745052 6.945649 9.631566 8.025271 9.311006 40 H 11.157979 10.231112 12.393772 11.563096 12.578297 41 H 11.162390 9.422326 12.094464 10.502109 11.793584 42 H 9.288453 8.601779 10.444506 9.837348 10.692757 43 H 2.915973 4.304294 4.246652 5.302447 5.276826 44 H 9.947451 8.449360 10.720956 9.341972 10.443056 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399614 3.328942 0.000000 34 H 9.947810 2.561954 1.782522 0.000000 35 H 8.227299 3.061646 4.270108 4.699879 0.000000 36 H 9.963693 2.502274 4.748160 4.521658 1.777465 37 H 9.003282 2.488041 4.909277 4.831443 1.774747 38 H 8.741813 4.038728 2.568321 3.507205 3.450935 39 H 10.467997 4.301450 4.513822 4.670693 3.444674 40 H 13.943336 4.520775 6.127509 4.696198 6.453140 41 H 12.943780 5.786141 6.577151 6.217231 5.484375 42 H 12.001850 4.678394 3.636349 2.534595 6.707233 43 H 6.618875 5.166484 4.632382 5.207299 5.932829 44 H 11.473996 6.864973 4.778355 5.186518 7.124872 45 H 4.587329 6.825724 5.997453 7.007453 6.639678 46 H 4.600625 5.592866 4.469407 5.940892 3.822425 47 H 2.674411 8.950994 7.787383 9.076036 8.139453 48 H 2.673186 8.068160 6.702898 8.301891 6.074557 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801385 0.000000 39 H 3.096285 4.633121 2.389497 0.000000 40 H 4.974710 6.200471 5.988230 4.955803 0.000000 41 H 4.460773 6.230384 4.724362 2.501723 4.297704 42 H 6.205018 6.991418 4.582132 5.346066 4.212800 43 H 6.842648 5.654769 6.600751 8.272181 9.365794 44 H 7.148661 8.296914 3.767892 4.598407 6.605079 45 H 7.950944 6.661190 7.482228 9.248844 11.196938 46 H 5.533691 4.945285 4.346760 5.923822 9.469195 47 H 9.689219 8.460596 8.859413 10.691146 13.301582 48 H 7.840814 7.199052 6.450528 8.003919 11.903150 41 42 43 44 45 41 H 0.000000 42 H 6.127680 0.000000 43 H 10.431287 7.513839 0.000000 44 H 5.502426 4.168940 9.341237 0.000000 45 H 11.600560 9.311115 2.266858 10.393051 0.000000 46 H 8.400481 8.023872 4.774208 7.656142 4.295454 47 H 13.147583 11.272077 4.702542 11.668134 2.461194 48 H 10.446477 10.257119 6.322336 9.331834 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617343 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307381517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000003141 -0.000002076 2 9 0.000000461 -0.000002401 -0.000000213 3 9 -0.000000427 0.000001262 0.000000627 4 8 -0.000000394 0.000001465 0.000000589 5 7 -0.000000273 -0.000001004 0.000002821 6 7 0.000000062 -0.000000307 -0.000001428 7 7 -0.000000299 -0.000000053 0.000004027 8 7 -0.000000290 -0.000001131 0.000005300 9 7 -0.000000543 0.000002736 -0.000001134 10 6 0.000000087 -0.000000025 0.000000466 11 6 0.000000237 -0.000000471 -0.000001422 12 6 0.000000187 -0.000001238 0.000001406 13 6 -0.000000294 0.000000317 0.000000317 14 6 -0.000000083 0.000000986 -0.000002760 15 6 0.000000305 -0.000000982 -0.000001750 16 6 0.000000452 -0.000000841 0.000000288 17 6 -0.000000419 0.000001942 0.000000745 18 6 0.000000398 -0.000001059 -0.000001730 19 6 -0.000000043 -0.000000604 0.000000140 20 6 -0.000000500 0.000002259 0.000000736 21 6 0.000000645 -0.000002198 0.000004066 22 6 0.000000797 -0.000002742 -0.000001912 23 6 -0.000000114 0.000000987 0.000000670 24 6 0.000000197 -0.000000348 -0.000001623 25 6 -0.000000118 0.000000091 0.000005371 26 6 0.000000330 -0.000001129 -0.000002086 27 6 -0.000000235 0.000001350 -0.000001039 28 6 0.000000130 -0.000000431 -0.000001756 29 6 -0.000000538 0.000002119 -0.000000965 30 6 -0.000000251 0.000001245 -0.000001318 31 6 -0.000000092 0.000002184 -0.000001400 32 1 0.000000445 -0.000001463 -0.000001950 33 1 0.000000164 -0.000001420 0.000001640 34 1 0.000000445 -0.000002603 0.000000995 35 1 -0.000000268 0.000002011 -0.000002403 36 1 -0.000000144 0.000001472 -0.000002695 37 1 0.000000112 0.000000675 -0.000004040 38 1 -0.000000371 0.000001557 0.000001894 39 1 -0.000000651 0.000002882 0.000000866 40 1 0.000000356 -0.000001600 0.000000143 41 1 -0.000000798 0.000003477 0.000001030 42 1 0.000000350 -0.000003103 0.000003475 43 1 0.000000970 -0.000003723 -0.000002092 44 1 -0.000000638 0.000001051 0.000006217 45 1 0.000000641 -0.000002446 -0.000002457 46 1 -0.000000338 0.000001992 -0.000000761 47 1 0.000000371 -0.000001017 -0.000002248 48 1 -0.000000655 0.000003422 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000069 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 90 DE= 1.41D-11 DEPred=-9.14D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00253 0.00345 0.00481 0.00571 Eigenvalues --- 0.00854 0.00942 0.01310 0.01470 0.01495 Eigenvalues --- 0.01586 0.01842 0.01968 0.02093 0.02110 Eigenvalues --- 0.02149 0.02155 0.02187 0.02189 0.02196 Eigenvalues --- 0.02201 0.02211 0.02215 0.02234 0.02240 Eigenvalues --- 0.02270 0.02275 0.02285 0.02308 0.02459 Eigenvalues --- 0.02501 0.02571 0.02784 0.02880 0.04063 Eigenvalues --- 0.04883 0.05120 0.05284 0.05635 0.05689 Eigenvalues --- 0.05716 0.05838 0.06717 0.06934 0.07102 Eigenvalues --- 0.07777 0.08453 0.08765 0.09249 0.12239 Eigenvalues --- 0.14176 0.14963 0.15019 0.15924 0.15979 Eigenvalues --- 0.15992 0.16000 0.16004 0.16007 0.16015 Eigenvalues --- 0.16023 0.16048 0.16095 0.16294 0.17263 Eigenvalues --- 0.17557 0.19938 0.20423 0.20866 0.21981 Eigenvalues --- 0.22458 0.22749 0.22995 0.23677 0.24078 Eigenvalues --- 0.24265 0.24473 0.24909 0.24977 0.25109 Eigenvalues --- 0.25401 0.25962 0.26337 0.26899 0.27903 Eigenvalues --- 0.28368 0.28960 0.29782 0.30946 0.31561 Eigenvalues --- 0.32504 0.33677 0.34073 0.34165 0.34557 Eigenvalues --- 0.34577 0.34602 0.34924 0.35033 0.35155 Eigenvalues --- 0.35457 0.35483 0.35529 0.35610 0.35665 Eigenvalues --- 0.35701 0.35732 0.35940 0.36188 0.36505 Eigenvalues --- 0.37054 0.40194 0.40803 0.42032 0.42525 Eigenvalues --- 0.42904 0.43449 0.44216 0.45917 0.46213 Eigenvalues --- 0.46587 0.46825 0.47301 0.47517 0.47726 Eigenvalues --- 0.48301 0.49509 0.49941 0.50405 0.52296 Eigenvalues --- 0.52935 0.53318 0.55278 0.56516 0.60462 Eigenvalues --- 0.63416 0.65906 1.30026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.78005834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17101 0.82899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 0.00000 2.49820 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.098432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550220 2.613106 2 9 0 -3.555640 -0.925054 1.740159 3 9 0 -6.938567 -0.986898 -1.491872 4 8 0 -0.783425 0.307279 -1.221402 5 7 0 -2.204357 2.004699 0.784781 6 7 0 1.569344 -1.036721 0.238606 7 7 0 -1.995105 2.742737 -0.324943 8 7 0 -3.830423 3.466177 0.764849 9 7 0 8.697227 0.779566 -1.731505 10 6 0 -1.506736 -0.179291 -0.116403 11 6 0 -0.867493 -1.537581 0.291260 12 6 0 -1.388221 0.834171 1.047345 13 6 0 -2.976245 -0.397452 -0.489807 14 6 0 -0.783595 -2.491034 -0.903357 15 6 0 0.498882 -1.349173 0.899716 16 6 0 -3.934664 -0.764742 0.452948 17 6 0 -3.420153 -0.237137 -1.803064 18 6 0 2.669324 -0.932464 1.066501 19 6 0 -5.270033 -0.968939 0.152490 20 6 0 -4.751855 -0.432991 -2.158330 21 6 0 -3.307301 2.438471 1.413066 22 6 0 2.416520 -1.173443 2.389559 23 6 0 -5.651663 -0.795628 -1.169324 24 6 0 3.974133 -0.574150 0.479260 25 6 0 -2.994020 3.608054 -0.292404 26 6 0 5.158277 -0.666247 1.223029 27 6 0 4.034629 -0.132313 -0.848730 28 6 0 6.375586 -0.316933 0.660464 29 6 0 5.247478 0.218011 -1.422698 30 6 0 6.421308 0.127360 -0.666629 31 6 0 7.681998 0.488613 -1.256376 32 1 0 -1.519271 -1.969133 1.058044 33 1 0 -0.343972 1.144543 1.132543 34 1 0 -1.719494 0.407365 1.993875 35 1 0 -0.125531 -2.073274 -1.665983 36 1 0 -1.773746 -2.651108 -1.336018 37 1 0 -0.383476 -3.455178 -0.582685 38 1 0 -1.026872 1.242021 -1.341407 39 1 0 -2.694947 0.040098 -2.559031 40 1 0 -5.980308 -1.249790 0.919844 41 1 0 -5.093313 -0.309557 -3.178870 42 1 0 -3.675429 1.985371 2.323090 43 1 0 3.095857 -1.143144 3.228501 44 1 0 -3.115513 4.364840 -1.053991 45 1 0 5.135489 -1.024487 2.246396 46 1 0 3.117842 -0.065179 -1.422357 47 1 0 7.289726 -0.391406 1.238451 48 1 0 5.291187 0.562109 -2.449918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531031 4.239654 6.295540 0.000000 5 N 4.975614 3.364843 6.045292 2.987482 0.000000 6 N 2.561240 5.341591 8.682257 3.077903 4.877434 7 N 5.885753 4.489166 6.301565 2.864134 1.349064 8 N 7.045239 4.506622 5.880751 4.817470 2.186414 9 N 9.345177 12.848771 15.737086 9.506104 11.255095 10 C 3.802555 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569858 2.876207 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826786 14 C 3.953183 4.138201 6.363368 2.816330 5.007993 15 C 1.744520 4.162376 7.820907 2.981156 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611926 3.610847 2.754460 3.633308 18 C 2.534987 6.261313 9.942826 4.323533 5.697285 19 C 6.536944 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144186 4.592819 21 C 5.820457 3.388504 5.775631 4.225204 1.341412 22 C 1.715252 6.012496 10.130052 5.046903 5.833387 23 C 7.480777 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642675 11.096970 5.128696 6.702055 25 C 7.009183 4.999579 6.173472 4.079813 2.086778 26 C 4.698377 8.733084 12.401900 6.498217 7.844386 27 C 4.972929 8.058720 11.025198 4.852399 6.794124 28 C 6.073655 10.008236 13.503631 7.428492 8.889367 29 C 6.290337 9.423648 12.245663 6.034921 7.974650 30 C 6.755900 10.316962 13.431637 7.228300 8.946121 31 C 8.189583 11.715895 14.696718 8.467437 10.208078 32 H 2.789337 2.387924 6.069236 3.304451 4.041703 33 H 3.266269 3.868751 7.410754 2.536767 2.078903 34 H 3.217819 2.282792 6.429084 3.350262 2.061184 35 H 4.400579 4.968487 6.901303 2.509484 5.192073 36 H 4.818515 3.951870 5.428560 3.121847 5.134176 37 H 3.891693 4.675442 7.063161 3.837187 5.915727 38 H 5.159566 4.537282 6.319719 0.973349 2.547317 39 H 6.419040 4.489471 4.494647 2.348309 3.909145 40 H 6.954448 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423319 42 H 5.678136 2.970644 5.834072 4.872690 2.128573 43 H 2.451377 6.819468 11.090356 6.078997 6.631211 44 H 7.964979 5.998663 6.591554 4.682997 3.127547 45 H 4.424012 8.706428 12.639577 6.988045 8.073762 46 H 4.904938 7.434801 10.098800 3.924155 6.122226 47 H 6.774502 10.870071 14.500124 8.468459 9.802282 48 H 7.116494 9.901249 12.364633 6.202830 8.290206 6 7 8 9 10 6 N 0.000000 7 N 5.225628 0.000000 8 N 7.050568 2.253753 0.000000 9 N 7.614917 10.961680 13.053416 0.000000 10 C 3.213018 2.969890 4.411979 10.375395 0.000000 11 C 2.488334 4.469043 5.834453 10.047119 1.555562 12 C 3.591864 2.427778 3.601611 10.461417 1.547727 13 C 4.647755 3.294026 4.151073 11.798183 1.531823 14 C 2.992562 5.403211 6.895973 10.063232 2.546839 15 C 1.296372 4.946059 6.476779 8.869482 2.534488 16 C 5.514890 4.082820 4.243681 12.912063 2.561590 17 C 5.450030 3.618736 4.525155 12.160168 2.551340 18 C 1.380664 6.099190 7.854027 6.862616 4.405225 19 C 6.840255 4.972891 4.702948 14.201798 3.854640 20 C 6.787294 4.587617 4.959589 13.510377 3.842477 21 C 6.102293 2.198889 1.322884 12.519943 3.526186 22 C 2.315815 6.493645 7.949217 7.761746 4.760265 23 C 7.360933 5.157851 5.022044 14.446035 4.320756 24 C 2.460670 6.876066 8.793002 5.387731 5.527265 25 C 6.533009 1.321992 1.355537 12.114314 4.072710 26 C 3.739890 8.073925 9.903715 4.831544 6.815688 27 C 2.842163 6.700594 8.798398 4.832249 5.589744 28 C 4.878116 8.966664 10.885101 3.509109 7.921709 29 C 4.226459 7.748181 9.886567 3.508771 6.890839 30 C 5.071104 8.820032 10.876342 2.595985 7.953029 31 C 6.475042 9.979728 12.061802 1.158054 9.283236 32 H 3.328725 4.933639 5.913542 10.941378 2.140798 33 H 3.036086 2.721163 4.204821 9.491010 2.159728 34 H 3.997851 3.302552 3.914442 11.069105 2.200615 35 H 2.752181 5.337383 7.093707 9.272758 2.810000 36 H 4.032609 5.492253 6.787101 11.025752 2.769230 37 H 3.215114 6.409207 7.848722 10.085237 3.494362 38 H 3.798611 2.054951 4.152479 9.742902 1.936758 39 H 5.212533 3.575638 4.906679 11.446102 2.725144 40 H 7.583319 5.776817 5.185208 15.052507 4.715148 41 H 7.523225 5.201951 5.603926 13.908992 4.717967 42 H 6.402012 3.226326 2.155210 13.075792 3.916646 43 H 3.358726 7.324270 8.676911 7.724883 5.770725 44 H 7.266055 2.101914 2.151016 12.363415 4.910841 45 H 4.092525 8.464582 10.136500 5.635981 7.100446 46 H 2.469928 5.935566 8.095229 5.651433 4.806794 47 H 5.842849 9.923464 11.779769 3.488965 8.902717 48 H 4.861742 7.896879 10.098123 3.487767 7.225422 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548721 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425499 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723229 4.816231 2.436807 4.643015 6.145021 21 C 4.797927 2.527923 3.431178 6.002910 5.394145 22 C 3.914102 4.506452 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512799 24 C 4.940130 5.573234 7.019834 5.312443 3.585361 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159327 6.718539 8.317241 6.569415 4.720262 27 C 5.225434 5.825504 7.025061 5.364871 4.127871 28 C 7.354487 7.858207 9.422651 7.643698 5.971466 29 C 6.588825 7.107268 8.299319 6.631929 5.513513 30 C 7.537652 8.026584 9.413857 7.669593 6.301485 31 C 8.921571 9.364584 10.722448 8.981603 7.721616 32 H 1.094993 2.806386 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642581 34 H 2.721695 1.089874 2.897556 4.203639 3.033778 35 H 2.160619 4.172502 3.509749 1.090490 2.738069 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766533 3.750313 39 H 3.735348 3.917146 2.133605 3.577870 4.908519 40 H 5.159343 5.044444 3.426075 5.645403 6.479984 41 H 5.604231 5.735566 3.423561 5.339520 6.999166 42 H 4.942067 2.860788 3.752212 6.229837 5.529019 43 H 4.948849 5.364157 7.159071 5.825737 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037810 45 H 6.334163 6.888479 8.583718 6.863474 4.839121 46 H 4.581195 5.216595 6.173974 4.623348 3.728219 47 H 8.291628 8.766147 10.410431 8.612450 6.866412 48 H 7.060601 7.544492 8.550627 6.972554 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402350 4.185105 6.870469 4.129384 4.804883 22 C 6.652445 7.247172 1.368380 8.008083 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911136 7.745840 1.475048 9.258361 9.117000 25 C 4.534502 4.153212 7.384876 5.130987 4.785572 26 C 9.126023 9.106636 2.508039 10.487484 10.473716 27 C 8.099627 7.516350 2.484433 9.395698 8.888632 28 C 10.322056 10.101081 3.778905 11.674913 11.479504 29 C 9.423140 8.687903 3.763852 10.700846 10.047468 30 C 10.454447 9.913561 4.266656 11.771164 11.286220 31 C 11.808451 11.139270 5.704570 13.109710 12.500544 32 H 2.766011 3.846959 4.314984 3.986055 4.811901 33 H 4.123140 4.470986 3.660365 5.449164 5.722578 34 H 2.941984 4.210032 4.681548 4.229804 5.209820 35 H 4.551002 3.774218 4.071747 5.567073 4.933134 36 H 3.380583 2.959061 5.335420 4.155644 3.803338 37 H 4.574048 4.589828 4.289929 5.531754 5.540669 38 H 3.962582 2.851109 4.918157 5.012433 4.165156 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335829 4.693597 7.095679 3.997776 5.204834 43 H 7.568032 8.282263 2.213722 8.915173 9.545096 44 H 5.408742 4.672484 8.125407 5.877649 5.188098 45 H 9.249411 9.498266 2.735433 10.614256 10.840252 46 H 7.331030 6.551327 2.673530 8.582155 7.912590 47 H 11.258033 11.134456 4.655150 12.619842 12.511576 48 H 9.762350 8.771810 4.633909 10.984353 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756486 8.826322 0.000000 24 C 7.935184 2.536642 9.768461 0.000000 25 C 2.091578 7.702570 5.217707 8.163421 0.000000 26 C 9.018946 3.022461 11.072258 1.401382 9.328780 27 C 8.101147 3.766795 9.714269 1.400870 7.981338 28 C 10.095393 4.404269 12.175056 2.421977 10.203087 29 C 9.282038 4.948108 10.949106 2.422059 8.982886 30 C 10.213334 5.202952 12.118632 2.791746 10.045083 31 C 11.475738 6.616687 13.395648 4.229677 11.164118 32 H 4.769703 4.230426 4.838899 5.697232 5.924830 33 H 3.245652 3.817521 6.102002 4.693263 3.888716 34 H 2.642699 4.445462 5.187964 5.972840 4.134719 35 H 6.321396 4.870229 5.693609 4.863814 6.510947 36 H 5.984402 5.798426 4.302190 6.375508 6.461835 37 H 6.875090 4.677662 5.930527 5.330742 7.535811 38 H 3.770805 5.622412 5.056710 5.623465 3.250875 39 H 4.680248 7.217224 3.372224 7.354261 4.237611 40 H 4.581649 8.524823 2.163075 9.987066 5.829761 41 H 5.641576 9.388892 2.141564 9.781130 5.299660 42 H 1.081186 6.862533 4.882255 8.274458 3.152496 43 H 7.558055 1.079927 9.796976 2.941674 8.488655 44 H 3.135929 8.551842 5.751155 8.775395 1.080509 45 H 9.163363 2.726808 11.317340 2.162018 9.695095 46 H 7.455894 4.031229 8.803511 2.146726 7.219716 47 H 10.969762 5.068014 13.169674 3.406306 11.139777 48 H 9.611314 5.890365 11.100871 3.406729 9.087205 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152683 8.075680 7.531704 8.391817 33 H 5.793263 4.972721 6.892839 6.217076 7.073946 34 H 7.003612 6.440621 8.236074 7.761928 8.569093 35 H 6.184233 4.662849 7.124718 5.846229 6.978725 36 H 7.651231 6.349725 8.708956 7.585311 8.679106 37 H 6.461406 5.534606 7.555059 6.775366 7.690690 38 H 6.962319 5.267857 7.825229 6.357882 7.561295 39 H 8.745058 6.945650 9.631573 8.025274 9.311011 40 H 11.157980 10.231108 12.393773 11.563093 12.578296 41 H 11.162394 9.422330 12.094469 10.502115 11.793590 42 H 9.288464 8.601746 10.444512 9.837314 10.692742 43 H 2.915977 4.304287 4.246652 5.302440 5.276821 44 H 9.947475 8.449322 10.720975 9.341934 10.443047 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399606 3.328942 0.000000 34 H 9.947804 2.561955 1.782522 0.000000 35 H 8.227305 3.061646 4.270107 4.699878 0.000000 36 H 9.963699 2.502275 4.748159 4.521658 1.777465 37 H 9.003290 2.488041 4.909277 4.831443 1.774747 38 H 8.741812 4.038728 2.568323 3.507205 3.450934 39 H 10.468003 4.301448 4.513824 4.670691 3.444674 40 H 13.943335 4.520774 6.127508 4.696194 6.453142 41 H 12.943788 5.786139 6.577152 6.217228 5.484377 42 H 12.001834 4.678404 3.636344 2.534593 6.707241 43 H 6.618871 5.166484 4.632384 5.207302 5.932829 44 H 11.473985 6.864976 4.778355 5.186518 7.124875 45 H 4.587330 6.825715 5.997488 7.007480 6.639654 46 H 4.600625 5.592875 4.469352 5.940856 3.822469 47 H 2.674412 8.950989 7.787407 9.076054 8.139438 48 H 2.673186 8.068167 6.702856 8.301861 6.074589 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801384 0.000000 39 H 3.096283 4.633120 2.389498 0.000000 40 H 4.974713 6.200472 5.988230 4.955803 0.000000 41 H 4.460773 6.230383 4.724363 2.501723 4.297704 42 H 6.205031 6.991427 4.582135 5.346077 4.212818 43 H 6.842648 5.654768 6.600755 8.272183 9.365791 44 H 7.148665 8.296917 3.767894 4.598414 6.605085 45 H 7.950920 6.661152 7.482252 9.248850 11.196939 46 H 5.533726 4.945339 4.346721 5.923820 9.469190 47 H 9.689203 8.460571 8.859433 10.691154 13.301584 48 H 7.840842 7.199094 6.450500 8.003920 11.903145 41 42 43 44 45 41 H 0.000000 42 H 6.127696 0.000000 43 H 10.431289 7.513833 0.000000 44 H 5.502436 4.168940 9.341239 0.000000 45 H 11.600562 9.311144 2.266872 10.393096 0.000000 46 H 8.400484 8.023819 4.774199 7.656074 4.295454 47 H 13.147589 11.272095 4.702546 11.668169 2.461195 48 H 10.446483 10.257070 6.322326 9.331772 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304112653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2474. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000815 -0.000003153 -0.000001942 2 9 0.000000510 -0.000002422 -0.000000127 3 9 -0.000000329 0.000001277 0.000000659 4 8 -0.000000351 0.000001434 0.000000688 5 7 -0.000000023 -0.000001209 0.000003185 6 7 0.000000118 -0.000000185 -0.000001618 7 7 -0.000000163 0.000000235 0.000003882 8 7 -0.000000025 -0.000001316 0.000005303 9 7 -0.000000526 0.000002740 -0.000001145 10 6 -0.000000023 0.000000005 0.000000273 11 6 0.000000131 -0.000000473 -0.000001570 12 6 0.000000190 -0.000001438 0.000001438 13 6 -0.000000121 0.000000364 0.000000375 14 6 -0.000000057 0.000001034 -0.000002762 15 6 0.000000399 -0.000001047 -0.000001687 16 6 0.000000187 -0.000000852 0.000000145 17 6 -0.000000410 0.000001920 0.000000727 18 6 0.000000219 -0.000001171 -0.000001731 19 6 0.000000120 -0.000000609 0.000000271 20 6 -0.000000512 0.000002267 0.000000780 21 6 0.000000144 -0.000001962 0.000003941 22 6 0.000000690 -0.000002754 -0.000001843 23 6 -0.000000231 0.000000974 0.000000591 24 6 0.000000229 -0.000000301 -0.000001602 25 6 -0.000000455 0.000000159 0.000005337 26 6 0.000000387 -0.000001133 -0.000001977 27 6 -0.000000246 0.000001320 -0.000001109 28 6 0.000000187 -0.000000337 -0.000001887 29 6 -0.000000340 0.000002107 -0.000000974 30 6 -0.000000188 0.000001277 -0.000001385 31 6 -0.000000319 0.000002105 -0.000001271 32 1 0.000000418 -0.000001444 -0.000001915 33 1 0.000000218 -0.000001415 0.000001590 34 1 0.000000474 -0.000002576 0.000001045 35 1 -0.000000276 0.000002003 -0.000002387 36 1 -0.000000130 0.000001482 -0.000002674 37 1 0.000000113 0.000000669 -0.000004015 38 1 -0.000000413 0.000001538 0.000001890 39 1 -0.000000662 0.000002898 0.000000845 40 1 0.000000328 -0.000001597 0.000000098 41 1 -0.000000795 0.000003483 0.000001017 42 1 0.000000453 -0.000003128 0.000003440 43 1 0.000000900 -0.000003733 -0.000002103 44 1 -0.000000579 0.000001017 0.000006228 45 1 0.000000636 -0.000002371 -0.000002467 46 1 -0.000000369 0.000001936 -0.000000770 47 1 0.000000345 -0.000000972 -0.000002227 48 1 -0.000000668 0.000003357 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000023 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 91 DE= -3.82D-11 DEPred=-4.10D-11 R= 9.32D-01 Trust test= 9.32D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00104 0.00259 0.00328 0.00461 0.00578 Eigenvalues --- 0.00849 0.00945 0.01335 0.01483 0.01493 Eigenvalues --- 0.01583 0.01842 0.01967 0.02093 0.02110 Eigenvalues --- 0.02148 0.02154 0.02186 0.02189 0.02196 Eigenvalues --- 0.02199 0.02211 0.02215 0.02234 0.02241 Eigenvalues --- 0.02272 0.02276 0.02285 0.02309 0.02478 Eigenvalues --- 0.02500 0.02573 0.02781 0.02873 0.04062 Eigenvalues --- 0.04883 0.05137 0.05294 0.05635 0.05694 Eigenvalues --- 0.05718 0.05829 0.06731 0.07026 0.07222 Eigenvalues --- 0.07799 0.08477 0.08788 0.09254 0.12297 Eigenvalues --- 0.14299 0.14932 0.15023 0.15923 0.15979 Eigenvalues --- 0.15992 0.16000 0.16004 0.16008 0.16016 Eigenvalues --- 0.16022 0.16046 0.16094 0.16295 0.17264 Eigenvalues --- 0.17645 0.20056 0.20355 0.20829 0.21978 Eigenvalues --- 0.22466 0.22747 0.23031 0.23678 0.24095 Eigenvalues --- 0.24276 0.24481 0.24908 0.24978 0.25104 Eigenvalues --- 0.25426 0.25968 0.26336 0.26920 0.27955 Eigenvalues --- 0.28418 0.28954 0.29778 0.30982 0.31564 Eigenvalues --- 0.32499 0.33677 0.34081 0.34186 0.34559 Eigenvalues --- 0.34576 0.34617 0.34925 0.35027 0.35190 Eigenvalues --- 0.35462 0.35483 0.35542 0.35613 0.35671 Eigenvalues --- 0.35705 0.35733 0.35937 0.36189 0.36526 Eigenvalues --- 0.37104 0.40144 0.40921 0.42040 0.42579 Eigenvalues --- 0.42949 0.43443 0.44254 0.45947 0.46252 Eigenvalues --- 0.46617 0.46869 0.47326 0.47529 0.47711 Eigenvalues --- 0.48298 0.49490 0.50107 0.50558 0.52314 Eigenvalues --- 0.52941 0.53357 0.55276 0.56532 0.60522 Eigenvalues --- 0.63414 0.65948 1.30062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.04354079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78878 0.21122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 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2.64409 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 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0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 -0.00000 -0.00000 0.00000 0.00000 2.13965 A56 2.21850 0.00000 0.00000 -0.00000 0.00000 2.21850 A57 1.92124 -0.00000 0.00000 -0.00000 0.00000 1.92124 A58 2.10960 0.00000 -0.00000 0.00000 -0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 0.00000 2.25230 A60 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 0.00000 -0.00000 0.00000 2.08189 A62 2.13466 -0.00000 -0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 0.00000 2.11788 A64 2.08544 -0.00000 -0.00000 0.00000 -0.00000 2.08544 A65 2.07987 0.00000 -0.00000 0.00000 -0.00000 2.07987 A66 2.00085 0.00000 -0.00000 0.00000 -0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 0.00000 2.09992 A71 2.07693 0.00000 -0.00000 0.00000 -0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 0.00000 2.10574 A73 2.07700 -0.00000 -0.00000 0.00000 -0.00000 2.07700 A74 2.10043 0.00000 -0.00000 0.00000 0.00000 2.10043 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 0.00000 -0.00000 0.00000 -0.00000 2.10246 A77 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 0.00000 -0.00000 0.00000 0.00000 2.08713 A79 2.10315 -0.00000 0.00000 -0.00000 0.00000 2.10315 A80 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 0.00000 -0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09166 -0.00000 0.00000 -0.00000 0.00000 2.09166 A84 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 A85 3.14163 0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 0.00000 0.00000 -0.00000 0.00000 -3.13846 D3 -0.00612 -0.00000 -0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 -0.00000 0.00000 0.00000 0.00000 3.12663 D5 -2.90048 0.00000 -0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 0.00000 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0.00000 -0.00000 -0.00000 -0.00405 D25 3.13233 0.00000 -0.00000 0.00000 0.00000 3.13233 D26 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D27 -3.13323 0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92924 -0.00000 -0.00000 -0.00000 -0.00000 -0.92925 D31 1.22419 -0.00000 -0.00000 -0.00000 -0.00000 1.22419 D32 -3.00950 -0.00000 -0.00000 -0.00000 -0.00000 -3.00951 D33 -2.99533 -0.00000 -0.00000 -0.00000 -0.00000 -2.99533 D34 -0.84190 -0.00000 -0.00000 -0.00000 -0.00000 -0.84190 D35 1.20759 -0.00000 -0.00000 -0.00000 -0.00000 1.20759 D36 1.16470 0.00000 -0.00000 -0.00000 -0.00000 1.16470 D37 -2.96506 0.00000 -0.00000 -0.00000 -0.00000 -2.96506 D38 -0.91556 -0.00000 -0.00000 -0.00000 -0.00000 -0.91556 D39 1.29046 0.00000 0.00000 0.00000 0.00000 1.29046 D40 -0.78996 0.00000 0.00000 0.00000 0.00000 -0.78996 D41 -2.90126 -0.00000 0.00000 0.00000 0.00000 -2.90126 D42 -2.94496 0.00000 0.00000 0.00000 0.00000 -2.94496 D43 1.25780 0.00000 0.00000 0.00000 0.00000 1.25780 D44 -0.85350 -0.00000 0.00000 0.00000 0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 0.00000 0.00000 -0.83213 D46 -2.91256 0.00000 0.00000 0.00000 0.00000 -2.91256 D47 1.25933 -0.00000 0.00000 -0.00000 0.00000 1.25933 D48 -3.04281 0.00000 -0.00000 -0.00000 -0.00000 -3.04281 D49 0.09997 0.00000 -0.00000 0.00000 -0.00000 0.09997 D50 1.18203 -0.00000 -0.00000 -0.00000 -0.00000 1.18203 D51 -1.95837 -0.00000 -0.00000 -0.00000 -0.00000 -1.95837 D52 -0.93679 0.00000 -0.00000 -0.00000 -0.00000 -0.93679 D53 2.20599 0.00000 -0.00000 -0.00000 -0.00000 2.20599 D54 1.10601 -0.00000 -0.00000 -0.00000 -0.00000 1.10601 D55 -0.99515 -0.00000 -0.00000 -0.00000 -0.00000 -0.99515 D56 -3.08743 -0.00000 -0.00000 -0.00000 -0.00000 -3.08743 D57 -1.06321 0.00000 -0.00000 -0.00000 -0.00000 -1.06322 D58 3.11881 0.00000 -0.00000 -0.00000 -0.00000 3.11881 D59 1.02653 0.00000 -0.00000 -0.00000 -0.00000 1.02653 D60 -3.12899 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-0.00403 0.00000 -0.00000 0.00000 0.00000 -0.00403 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12667 0.00000 -0.00000 0.00000 -0.00000 -3.12667 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95729 -0.00000 -0.00001 -0.00000 -0.00001 -2.95730 D90 0.18436 -0.00000 -0.00001 -0.00000 -0.00001 0.18436 D91 0.19242 -0.00000 -0.00001 -0.00000 -0.00001 0.19241 D92 -2.94910 -0.00000 -0.00001 -0.00000 -0.00001 -2.94911 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 0.00000 -0.00000 0.00000 -0.00000 -0.00217 D96 3.13855 0.00000 -0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 -0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 0.00000 -0.00000 0.00000 -0.00000 -3.13350 D102 0.02102 -0.00000 -0.00000 0.00000 -0.00000 0.02102 D103 0.00803 0.00000 -0.00000 0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 -0.00000 0.00000 -0.00000 -3.12063 D105 3.13521 0.00000 0.00000 -0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 -0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 -0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 -0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.192911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550217 2.613106 2 9 0 -3.555641 -0.925057 1.740157 3 9 0 -6.938565 -0.986898 -1.491876 4 8 0 -0.783424 0.307283 -1.221399 5 7 0 -2.204359 2.004699 0.784785 6 7 0 1.569344 -1.036721 0.238606 7 7 0 -1.995107 2.742739 -0.324938 8 7 0 -3.830427 3.466174 0.764853 9 7 0 8.697229 0.779559 -1.731508 10 6 0 -1.506736 -0.179290 -0.116402 11 6 0 -0.867492 -1.537580 0.291260 12 6 0 -1.388223 0.834171 1.047348 13 6 0 -2.976245 -0.397451 -0.489807 14 6 0 -0.783594 -2.491031 -0.903359 15 6 0 0.498883 -1.349172 0.899715 16 6 0 -3.934664 -0.764743 0.452946 17 6 0 -3.420151 -0.237134 -1.803064 18 6 0 2.669324 -0.932463 1.066500 19 6 0 -5.270033 -0.968941 0.152487 20 6 0 -4.751854 -0.432987 -2.158332 21 6 0 -3.307305 2.438467 1.413070 22 6 0 2.416520 -1.173441 2.389559 23 6 0 -5.651662 -0.795627 -1.169327 24 6 0 3.974134 -0.574150 0.479259 25 6 0 -2.994024 3.608053 -0.292398 26 6 0 5.158276 -0.666237 1.223032 27 6 0 4.034632 -0.132326 -0.848735 28 6 0 6.375585 -0.316924 0.660466 29 6 0 5.247480 0.217996 -1.422704 30 6 0 6.421310 0.127356 -0.666631 31 6 0 7.682000 0.488608 -1.256379 32 1 0 -1.519271 -1.969133 1.058042 33 1 0 -0.343975 1.144544 1.132547 34 1 0 -1.719496 0.407363 1.993878 35 1 0 -0.125531 -2.073269 -1.665984 36 1 0 -1.773745 -2.651106 -1.336020 37 1 0 -0.383474 -3.455175 -0.582688 38 1 0 -1.026872 1.242025 -1.341403 39 1 0 -2.694946 0.040103 -2.559031 40 1 0 -5.980308 -1.249794 0.919840 41 1 0 -5.093311 -0.309552 -3.178872 42 1 0 -3.675434 1.985365 2.323093 43 1 0 3.095857 -1.143141 3.228501 44 1 0 -3.115516 4.364841 -1.053984 45 1 0 5.135488 -1.024466 2.246403 46 1 0 3.117846 -0.065200 -1.422365 47 1 0 7.289724 -0.391389 1.238456 48 1 0 5.291191 0.562085 -2.449927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531029 4.239654 6.295540 0.000000 5 N 4.975611 3.364842 6.045291 2.987482 0.000000 6 N 2.561240 5.341591 8.682257 3.077903 4.877436 7 N 5.885750 4.489166 6.301564 2.864134 1.349064 8 N 7.045236 4.506621 5.880748 4.817470 2.186414 9 N 9.345177 12.848774 15.737085 9.506105 11.255102 10 C 3.802553 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569855 2.876207 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953184 4.138200 6.363367 2.816330 5.007993 15 C 1.744521 4.162376 7.820907 2.981155 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261314 9.942826 4.323532 5.697286 19 C 6.536944 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592818 21 C 5.820455 3.388503 5.775629 4.225203 1.341412 22 C 1.715252 6.012497 10.130052 5.046901 5.833386 23 C 7.480777 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642676 11.096970 5.128696 6.702058 25 C 7.009179 4.999579 6.173470 4.079813 2.086778 26 C 4.698377 8.733084 12.401900 6.498215 7.844384 27 C 4.972930 8.058723 11.025198 4.852402 6.794135 28 C 6.073655 10.008237 13.503631 7.428491 8.889367 29 C 6.290337 9.423651 12.245663 6.034924 7.974662 30 C 6.755901 10.316964 13.431636 7.228301 8.946127 31 C 8.189584 11.715897 14.696717 8.467438 10.208084 32 H 2.789338 2.387924 6.069236 3.304451 4.041702 33 H 3.266266 3.868751 7.410754 2.536767 2.078903 34 H 3.217817 2.282793 6.429084 3.350262 2.061184 35 H 4.400581 4.968485 6.901301 2.509484 5.192073 36 H 4.818516 3.951868 5.428558 3.121849 5.134175 37 H 3.891696 4.675441 7.063160 3.837187 5.915727 38 H 5.159563 4.537282 6.319720 0.973349 2.547317 39 H 6.419039 4.489471 4.494647 2.348309 3.909145 40 H 6.954449 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423318 42 H 5.678134 2.970643 5.834069 4.872689 2.128573 43 H 2.451377 6.819469 11.090357 6.078994 6.631209 44 H 7.964975 5.998663 6.591552 4.682996 3.127547 45 H 4.424012 8.706427 12.639577 6.988042 8.073755 46 H 4.904938 7.434805 10.098800 3.924162 6.122243 47 H 6.774502 10.870071 14.500123 8.468457 9.802279 48 H 7.116495 9.901254 12.364633 6.202834 8.290221 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050570 2.253753 0.000000 9 N 7.614917 10.961686 13.053424 0.000000 10 C 3.213019 2.969889 4.411978 10.375397 0.000000 11 C 2.488334 4.469042 5.834452 10.047119 1.555562 12 C 3.591867 2.427778 3.601611 10.461423 1.547727 13 C 4.647756 3.294025 4.151072 11.798184 1.531822 14 C 2.992561 5.403211 6.895971 10.063230 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534488 16 C 5.514891 4.082819 4.243679 12.912065 2.561590 17 C 5.450030 3.618736 4.525153 12.160168 2.551339 18 C 1.380665 6.099191 7.854029 6.862616 4.405225 19 C 6.840255 4.972890 4.702946 14.201799 3.854640 20 C 6.787293 4.587616 4.959586 13.510376 3.842477 21 C 6.102295 2.198889 1.322884 12.519951 3.526185 22 C 2.315815 6.493643 7.949216 7.761746 4.760264 23 C 7.360933 5.157850 5.022041 14.446035 4.320756 24 C 2.460670 6.876069 8.793006 5.387731 5.527266 25 C 6.533010 1.321992 1.355537 12.114322 4.072710 26 C 3.739891 8.073922 9.903713 4.831544 6.815687 27 C 2.842162 6.700606 8.798410 4.832249 5.589748 28 C 4.878117 8.966663 10.885101 3.509109 7.921708 29 C 4.226458 7.748193 9.886580 3.508771 6.890842 30 C 5.071104 8.820037 10.876349 2.595985 7.953031 31 C 6.475042 9.979734 12.061810 1.158054 9.283238 32 H 3.328725 4.933639 5.913541 10.941378 2.140798 33 H 3.036089 2.721163 4.204821 9.491016 2.159728 34 H 3.997853 3.302551 3.914442 11.069110 2.200615 35 H 2.752181 5.337383 7.093706 9.272756 2.809999 36 H 4.032608 5.492253 6.787099 11.025750 2.769230 37 H 3.215112 6.409207 7.848721 10.085233 3.494362 38 H 3.798611 2.054951 4.152478 9.742905 1.936758 39 H 5.212532 3.575638 4.906677 11.446101 2.725144 40 H 7.583319 5.776817 5.185206 15.052508 4.715148 41 H 7.523225 5.201951 5.603923 13.908991 4.717967 42 H 6.402014 3.226326 2.155210 13.075799 3.916645 43 H 3.358726 7.324268 8.676910 7.724884 5.770724 44 H 7.266057 2.101914 2.151016 12.363423 4.910841 45 H 4.092527 8.464573 10.136492 5.635981 7.100444 46 H 2.469926 5.935584 8.095247 5.651433 4.806799 47 H 5.842850 9.923460 11.779765 3.488965 8.902716 48 H 4.861741 7.896896 10.098142 3.487767 7.225427 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840426 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425500 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853834 5.829521 20 C 4.723229 4.816231 2.436807 4.643015 6.145021 21 C 4.797926 2.527923 3.431176 6.002909 5.394146 22 C 3.914102 4.506451 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573236 7.019834 5.312442 3.585361 25 C 5.598244 3.473894 4.010405 6.515989 6.180260 26 C 6.159328 6.718537 8.317241 6.569417 4.720263 27 C 5.225433 5.825513 7.025063 5.364865 4.127871 28 C 7.354487 7.858207 9.422650 7.643700 5.971466 29 C 6.588824 7.107277 8.299321 6.631924 5.513513 30 C 7.537652 8.026588 9.413858 7.669592 6.301485 31 C 8.921571 9.364588 10.722449 8.981601 7.721616 32 H 1.094993 2.806386 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897556 4.203639 3.033778 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766533 3.750312 39 H 3.735348 3.917146 2.133605 3.577870 4.908518 40 H 5.159343 5.044444 3.426075 5.645402 6.479984 41 H 5.604231 5.735566 3.423561 5.339520 6.999165 42 H 4.942067 2.860788 3.752210 6.229836 5.529020 43 H 4.948849 5.364156 7.159070 5.825738 3.494276 44 H 6.457698 4.456991 4.797615 7.243171 7.037810 45 H 6.334164 6.888473 8.583717 6.863479 4.839122 46 H 4.581193 5.216609 6.173977 4.623339 3.728218 47 H 8.291629 8.766145 10.410430 8.612453 6.866413 48 H 7.060600 7.544503 8.550630 6.972546 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402348 4.185103 6.870471 4.129382 4.804881 22 C 6.652446 7.247171 1.368381 8.008084 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745840 1.475048 9.258361 9.116999 25 C 4.534500 4.153210 7.384877 5.130986 4.785570 26 C 9.126023 9.106635 2.508039 10.487484 10.473715 27 C 8.099630 7.516351 2.484433 9.395699 8.888632 28 C 10.322056 10.101080 3.778905 11.674913 11.479503 29 C 9.423142 8.687903 3.763852 10.700847 10.047468 30 C 10.454448 9.913561 4.266656 11.771165 11.286219 31 C 11.808453 11.139270 5.704571 13.109710 12.500543 32 H 2.766012 3.846960 4.314984 3.986055 4.811902 33 H 4.123140 4.470985 3.660367 5.449164 5.722577 34 H 2.941984 4.210032 4.681550 4.229804 5.209820 35 H 4.551000 3.774217 4.071747 5.567071 4.933132 36 H 3.380581 2.959061 5.335419 4.155642 3.803338 37 H 4.574047 4.589827 4.289927 5.531754 5.540669 38 H 3.962582 2.851110 4.918156 5.012434 4.165156 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335828 4.693596 7.095682 3.997774 5.204832 43 H 7.568032 8.282262 2.213722 8.915174 9.545096 44 H 5.408741 4.672482 8.125408 5.877648 5.188096 45 H 9.249410 9.498265 2.735433 10.614256 10.840252 46 H 7.331033 6.551329 2.673530 8.582157 7.912591 47 H 11.258033 11.134455 4.655150 12.619841 12.511575 48 H 9.762353 8.771811 4.633909 10.984355 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756484 8.826322 0.000000 24 C 7.935188 2.536642 9.768461 0.000000 25 C 2.091578 7.702569 5.217705 8.163425 0.000000 26 C 9.018945 3.022461 11.072257 1.401382 9.328777 27 C 8.101159 3.766796 9.714270 1.400870 7.981350 28 C 10.095393 4.404269 12.175056 2.421977 10.203087 29 C 9.282050 4.948109 10.949107 2.422059 8.982899 30 C 10.213341 5.202952 12.118632 2.791746 10.045089 31 C 11.475745 6.616687 13.395648 4.229677 11.164125 32 H 4.769701 4.230427 4.838899 5.697233 5.924829 33 H 3.245652 3.817520 6.102002 4.693267 3.888716 34 H 2.642699 4.445462 5.187964 5.972843 4.134719 35 H 6.321394 4.870230 5.693607 4.863813 6.510946 36 H 5.984400 5.798426 4.302189 6.375507 6.461834 37 H 6.875089 4.677663 5.930526 5.330739 7.535810 38 H 3.770804 5.622410 5.056710 5.623465 3.250875 39 H 4.680247 7.217223 3.372224 7.354260 4.237610 40 H 4.581647 8.524824 2.163075 9.987067 5.829759 41 H 5.641574 9.388892 2.141564 9.781129 5.299657 42 H 1.081186 6.862534 4.882253 8.274462 3.152496 43 H 7.558055 1.079927 9.796976 2.941675 8.488653 44 H 3.135929 8.551840 5.751153 8.775398 1.080509 45 H 9.163356 2.726806 11.317339 2.162018 9.695086 46 H 7.455911 4.031230 8.803512 2.146726 7.219735 47 H 10.969759 5.068014 13.169674 3.406306 11.139772 48 H 9.611331 5.890366 11.100871 3.406729 9.087224 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805468 6.152682 8.075680 7.531703 8.391816 33 H 5.793261 4.972733 6.892839 6.217087 7.073951 34 H 7.003611 6.440629 8.236074 7.761936 8.569098 35 H 6.184236 4.662844 7.124720 5.846224 6.978723 36 H 7.651233 6.349720 8.708958 7.585306 8.679104 37 H 6.461408 5.534597 7.555060 6.775357 7.690687 38 H 6.962316 5.267863 7.825227 6.357888 7.561297 39 H 8.745056 6.945651 9.631571 8.025274 9.311010 40 H 11.157980 10.231110 12.393773 11.563094 12.578297 41 H 11.162393 9.422329 12.094468 10.502114 11.793589 42 H 9.288463 8.601757 10.444513 9.837326 10.692749 43 H 2.915976 4.304288 4.246652 5.302441 5.276822 44 H 9.947471 8.449335 10.720974 9.341948 10.443054 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399612 3.328942 0.000000 34 H 9.947809 2.561955 1.782522 0.000000 35 H 8.227304 3.061646 4.270107 4.699878 0.000000 36 H 9.963697 2.502274 4.748160 4.521658 1.777465 37 H 9.003286 2.488041 4.909277 4.831443 1.774747 38 H 8.741814 4.038729 2.568322 3.507204 3.450934 39 H 10.468002 4.301449 4.513823 4.670691 3.444673 40 H 13.943336 4.520775 6.127508 4.696194 6.453140 41 H 12.943787 5.786140 6.577152 6.217229 5.484375 42 H 12.001841 4.678402 3.636344 2.534594 6.707239 43 H 6.618871 5.166484 4.632383 5.207301 5.932830 44 H 11.473993 6.864975 4.778355 5.186518 7.124873 45 H 4.587330 6.825716 5.997481 7.007475 6.639659 46 H 4.600625 5.592873 4.469369 5.940868 3.822458 47 H 2.674412 8.950990 7.787404 9.076052 8.139441 48 H 2.673186 8.068166 6.702870 8.301872 6.074581 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096284 4.633120 2.389499 0.000000 40 H 4.974711 6.200471 5.988231 4.955803 0.000000 41 H 4.460773 6.230383 4.724364 2.501723 4.297704 42 H 6.205029 6.991426 4.582135 5.346076 4.212816 43 H 6.842648 5.654769 6.600752 8.272182 9.365792 44 H 7.148664 8.296916 3.767894 4.598412 6.605084 45 H 7.950925 6.661159 7.482246 9.248848 11.196939 46 H 5.533717 4.945324 4.346732 5.923821 9.469192 47 H 9.689206 8.460575 8.859429 10.691152 13.301584 48 H 7.840835 7.199082 6.450509 8.003921 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127694 0.000000 43 H 10.431288 7.513834 0.000000 44 H 5.502433 4.168940 9.341237 0.000000 45 H 11.600562 9.311138 2.266868 10.393086 0.000000 46 H 8.400484 8.023835 4.774201 7.656094 4.295454 47 H 13.147587 11.272093 4.702545 11.668163 2.461194 48 H 10.446482 10.257085 6.322328 9.331792 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304360980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3041 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000834 -0.000003183 -0.000001895 2 9 0.000000505 -0.000002402 -0.000000093 3 9 -0.000000323 0.000001284 0.000000665 4 8 -0.000000340 0.000001368 0.000000684 5 7 -0.000000029 -0.000001247 0.000003310 6 7 0.000000188 -0.000000218 -0.000001606 7 7 -0.000000175 0.000000243 0.000003751 8 7 0.000000119 -0.000001335 0.000005320 9 7 -0.000000560 0.000002747 -0.000001124 10 6 -0.000000011 0.000000008 0.000000247 11 6 0.000000096 -0.000000462 -0.000001610 12 6 0.000000237 -0.000001465 0.000001429 13 6 -0.000000110 0.000000363 0.000000386 14 6 -0.000000044 0.000001030 -0.000002758 15 6 0.000000430 -0.000001023 -0.000001707 16 6 0.000000158 -0.000000875 0.000000122 17 6 -0.000000423 0.000001925 0.000000711 18 6 0.000000149 -0.000001144 -0.000001721 19 6 0.000000112 -0.000000590 0.000000270 20 6 -0.000000506 0.000002255 0.000000776 21 6 0.000000050 -0.000001825 0.000003873 22 6 0.000000693 -0.000002768 -0.000001878 23 6 -0.000000231 0.000000971 0.000000604 24 6 0.000000256 -0.000000296 -0.000001592 25 6 -0.000000583 0.000000187 0.000005413 26 6 0.000000374 -0.000001191 -0.000002006 27 6 -0.000000258 0.000001363 -0.000001083 28 6 0.000000183 -0.000000419 -0.000001848 29 6 -0.000000422 0.000002181 -0.000000990 30 6 -0.000000262 0.000001257 -0.000001330 31 6 -0.000000158 0.000002139 -0.000001351 32 1 0.000000424 -0.000001443 -0.000001907 33 1 0.000000232 -0.000001414 0.000001600 34 1 0.000000465 -0.000002583 0.000001051 35 1 -0.000000273 0.000002002 -0.000002383 36 1 -0.000000131 0.000001481 -0.000002672 37 1 0.000000114 0.000000659 -0.000004013 38 1 -0.000000441 0.000001551 0.000001894 39 1 -0.000000652 0.000002894 0.000000838 40 1 0.000000328 -0.000001589 0.000000096 41 1 -0.000000793 0.000003474 0.000001017 42 1 0.000000475 -0.000003132 0.000003436 43 1 0.000000888 -0.000003734 -0.000002116 44 1 -0.000000564 0.000000996 0.000006233 45 1 0.000000647 -0.000002423 -0.000002498 46 1 -0.000000370 0.000001985 -0.000000747 47 1 0.000000368 -0.000001022 -0.000002251 48 1 -0.000000663 0.000003418 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000068 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 DE= 6.37D-12 DEPred=-3.19D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00149 0.00247 0.00360 0.00497 0.00574 Eigenvalues --- 0.00910 0.00938 0.01289 0.01473 0.01500 Eigenvalues --- 0.01591 0.01844 0.01967 0.02093 0.02111 Eigenvalues --- 0.02149 0.02155 0.02186 0.02189 0.02195 Eigenvalues --- 0.02202 0.02211 0.02216 0.02235 0.02240 Eigenvalues --- 0.02271 0.02276 0.02285 0.02308 0.02455 Eigenvalues --- 0.02502 0.02614 0.02784 0.02883 0.04063 Eigenvalues --- 0.04883 0.05119 0.05288 0.05634 0.05684 Eigenvalues --- 0.05715 0.05853 0.06701 0.06869 0.07061 Eigenvalues --- 0.07770 0.08438 0.08751 0.09247 0.12200 Eigenvalues --- 0.14120 0.14942 0.15029 0.15923 0.15980 Eigenvalues --- 0.15992 0.16000 0.16004 0.16009 0.16014 Eigenvalues --- 0.16022 0.16047 0.16094 0.16284 0.17256 Eigenvalues --- 0.17551 0.19900 0.20510 0.20855 0.21979 Eigenvalues --- 0.22453 0.22750 0.23002 0.23671 0.24075 Eigenvalues --- 0.24265 0.24456 0.24911 0.24978 0.25097 Eigenvalues --- 0.25401 0.25956 0.26331 0.26836 0.27900 Eigenvalues --- 0.28313 0.28949 0.29764 0.30962 0.31519 Eigenvalues --- 0.32458 0.33662 0.34068 0.34176 0.34556 Eigenvalues --- 0.34575 0.34615 0.34923 0.35015 0.35193 Eigenvalues --- 0.35457 0.35482 0.35526 0.35608 0.35663 Eigenvalues --- 0.35700 0.35733 0.35933 0.36185 0.36537 Eigenvalues --- 0.37022 0.40116 0.40733 0.42034 0.42500 Eigenvalues --- 0.42902 0.43426 0.44192 0.45906 0.46178 Eigenvalues --- 0.46643 0.46843 0.47278 0.47506 0.47694 Eigenvalues --- 0.48248 0.49461 0.49874 0.50425 0.52419 Eigenvalues --- 0.52934 0.53309 0.55259 0.56529 0.60439 Eigenvalues --- 0.63392 0.65890 1.30067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.29295194D-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: 0.17823 0.82177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 -0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 -0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 -0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71730 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 -0.00000 1.92929 A12 1.92117 0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 0.00000 -0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 0.00000 1.89917 A23 1.87771 0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 -0.00000 0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 0.00000 2.13219 A28 2.11554 0.00000 -0.00000 0.00000 -0.00000 2.11554 A29 2.03546 0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 -0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 -0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.970087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550219 2.613106 2 9 0 -3.555640 -0.925054 1.740159 3 9 0 -6.938566 -0.986897 -1.491873 4 8 0 -0.783425 0.307281 -1.221401 5 7 0 -2.204358 2.004699 0.784782 6 7 0 1.569344 -1.036722 0.238606 7 7 0 -1.995105 2.742738 -0.324941 8 7 0 -3.830425 3.466174 0.764849 9 7 0 8.697228 0.779564 -1.731506 10 6 0 -1.506736 -0.179291 -0.116402 11 6 0 -0.867492 -1.537581 0.291260 12 6 0 -1.388222 0.834171 1.047345 13 6 0 -2.976245 -0.397452 -0.489807 14 6 0 -0.783595 -2.491033 -0.903358 15 6 0 0.498883 -1.349173 0.899716 16 6 0 -3.934664 -0.764742 0.452948 17 6 0 -3.420152 -0.237136 -1.803064 18 6 0 2.669324 -0.932463 1.066500 19 6 0 -5.270033 -0.968939 0.152490 20 6 0 -4.751855 -0.432989 -2.158331 21 6 0 -3.307303 2.438468 1.413066 22 6 0 2.416520 -1.173442 2.389559 23 6 0 -5.651663 -0.795627 -1.169324 24 6 0 3.974133 -0.574150 0.479260 25 6 0 -2.994022 3.608053 -0.292403 26 6 0 5.158277 -0.666245 1.223030 27 6 0 4.034630 -0.132317 -0.848731 28 6 0 6.375586 -0.316931 0.660465 29 6 0 5.247479 0.218007 -1.422700 30 6 0 6.421309 0.127359 -0.666630 31 6 0 7.681999 0.488612 -1.256377 32 1 0 -1.519271 -1.969133 1.058043 33 1 0 -0.343973 1.144544 1.132544 34 1 0 -1.719494 0.407364 1.993876 35 1 0 -0.125531 -2.073273 -1.665983 36 1 0 -1.773746 -2.651107 -1.336019 37 1 0 -0.383475 -3.455177 -0.582686 38 1 0 -1.026872 1.242022 -1.341405 39 1 0 -2.694947 0.040099 -2.559031 40 1 0 -5.980308 -1.249790 0.919844 41 1 0 -5.093313 -0.309556 -3.178871 42 1 0 -3.675431 1.985367 2.323090 43 1 0 3.095857 -1.143142 3.228501 44 1 0 -3.115514 4.364839 -1.053989 45 1 0 5.135489 -1.024482 2.246398 46 1 0 3.117844 -0.065185 -1.422359 47 1 0 7.289726 -0.391402 1.238453 48 1 0 5.291188 0.562103 -2.449921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531031 4.239654 6.295540 0.000000 5 N 4.975612 3.364842 6.045291 2.987482 0.000000 6 N 2.561240 5.341591 8.682257 3.077903 4.877435 7 N 5.885752 4.489165 6.301564 2.864134 1.349064 8 N 7.045238 4.506620 5.880747 4.817470 2.186414 9 N 9.345177 12.848772 15.737086 9.506105 11.255098 10 C 3.802554 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569857 2.876207 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826785 14 C 3.953184 4.138201 6.363368 2.816330 5.007993 15 C 1.744521 4.162376 7.820907 2.981155 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282358 17 C 6.219730 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261314 9.942826 4.323532 5.697285 19 C 6.536944 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592818 21 C 5.820456 3.388502 5.775628 4.225203 1.341412 22 C 1.715252 6.012496 10.130052 5.046902 5.833386 23 C 7.480777 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642675 11.096970 5.128696 6.702056 25 C 7.009181 4.999578 6.173469 4.079813 2.086778 26 C 4.698377 8.733084 12.401900 6.498216 7.844386 27 C 4.972929 8.058721 11.025198 4.852400 6.794128 28 C 6.073655 10.008236 13.503631 7.428492 8.889367 29 C 6.290337 9.423649 12.245663 6.034922 7.974654 30 C 6.755900 10.316962 13.431637 7.228301 8.946123 31 C 8.189584 11.715895 14.696718 8.467438 10.208080 32 H 2.789337 2.387924 6.069236 3.304451 4.041702 33 H 3.266268 3.868751 7.410753 2.536767 2.078903 34 H 3.217817 2.282793 6.429084 3.350262 2.061184 35 H 4.400580 4.968486 6.901303 2.509484 5.192073 36 H 4.818515 3.951870 5.428560 3.121848 5.134175 37 H 3.891694 4.675442 7.063161 3.837187 5.915727 38 H 5.159565 4.537282 6.319720 0.973349 2.547317 39 H 6.419039 4.489471 4.494647 2.348309 3.909145 40 H 6.954448 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423318 42 H 5.678135 2.970642 5.834068 4.872689 2.128573 43 H 2.451377 6.819468 11.090356 6.078995 6.631210 44 H 7.964977 5.998662 6.591552 4.682996 3.127547 45 H 4.424012 8.706428 12.639577 6.988044 8.073760 46 H 4.904938 7.434802 10.098800 3.924157 6.122231 47 H 6.774502 10.870071 14.500124 8.468459 9.802282 48 H 7.116494 9.901251 12.364633 6.202831 8.290211 6 7 8 9 10 6 N 0.000000 7 N 5.225629 0.000000 8 N 7.050568 2.253753 0.000000 9 N 7.614917 10.961681 13.053419 0.000000 10 C 3.213019 2.969890 4.411978 10.375396 0.000000 11 C 2.488334 4.469043 5.834451 10.047120 1.555562 12 C 3.591865 2.427778 3.601611 10.461419 1.547727 13 C 4.647755 3.294026 4.151071 11.798184 1.531822 14 C 2.992562 5.403211 6.895971 10.063232 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534488 16 C 5.514890 4.082819 4.243678 12.912064 2.561590 17 C 5.450030 3.618736 4.525153 12.160168 2.551339 18 C 1.380664 6.099190 7.854028 6.862616 4.405225 19 C 6.840255 4.972890 4.702944 14.201798 3.854640 20 C 6.787294 4.587617 4.959586 13.510377 3.842477 21 C 6.102294 2.198889 1.322884 12.519946 3.526185 22 C 2.315815 6.493644 7.949217 7.761746 4.760264 23 C 7.360933 5.157850 5.022040 14.446035 4.320756 24 C 2.460670 6.876067 8.793004 5.387731 5.527265 25 C 6.533009 1.321992 1.355537 12.114317 4.072710 26 C 3.739890 8.073924 9.903716 4.831544 6.815688 27 C 2.842162 6.700597 8.798402 4.832249 5.589745 28 C 4.878117 8.966664 10.885102 3.509109 7.921709 29 C 4.226459 7.748184 9.886572 3.508771 6.890840 30 C 5.071104 8.820033 10.876345 2.595985 7.953030 31 C 6.475042 9.979730 12.061805 1.158054 9.283237 32 H 3.328725 4.933639 5.913541 10.941379 2.140798 33 H 3.036087 2.721163 4.204821 9.491012 2.159728 34 H 3.997851 3.302552 3.914442 11.069106 2.200615 35 H 2.752181 5.337383 7.093706 9.272758 2.809999 36 H 4.032609 5.492253 6.787099 11.025752 2.769230 37 H 3.215113 6.409207 7.848721 10.085236 3.494362 38 H 3.798611 2.054951 4.152478 9.742903 1.936758 39 H 5.212532 3.575638 4.906677 11.446102 2.725144 40 H 7.583319 5.776817 5.185204 15.052508 4.715148 41 H 7.523225 5.201951 5.603922 13.908992 4.717967 42 H 6.402013 3.226326 2.155210 13.075795 3.916645 43 H 3.358726 7.324269 8.676910 7.724883 5.770724 44 H 7.266056 2.101914 2.151016 12.363418 4.910841 45 H 4.092526 8.464579 10.136498 5.635981 7.100446 46 H 2.469927 5.935571 8.095234 5.651433 4.806795 47 H 5.842850 9.923463 11.779769 3.488965 8.902717 48 H 4.861742 7.896884 10.098129 3.487767 7.225424 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548721 3.660775 1.395492 3.583429 4.888811 18 C 3.670999 4.425499 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723229 4.816231 2.436807 4.643015 6.145021 21 C 4.797926 2.527923 3.431176 6.002909 5.394145 22 C 3.914102 4.506451 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512799 24 C 4.940130 5.573234 7.019834 5.312443 3.585361 25 C 5.598244 3.473894 4.010405 6.515989 6.180260 26 C 6.159328 6.718538 8.317241 6.569415 4.720262 27 C 5.225433 5.825507 7.025062 5.364869 4.127871 28 C 7.354487 7.858207 9.422650 7.643699 5.971466 29 C 6.588825 7.107271 8.299319 6.631927 5.513513 30 C 7.537652 8.026585 9.413857 7.669593 6.301485 31 C 8.921572 9.364585 10.722448 8.981603 7.721616 32 H 1.094993 2.806386 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642581 34 H 2.721694 1.089874 2.897556 4.203639 3.033778 35 H 2.160619 4.172502 3.509749 1.090490 2.738069 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766533 3.750312 39 H 3.735348 3.917146 2.133605 3.577870 4.908518 40 H 5.159343 5.044443 3.426075 5.645403 6.479984 41 H 5.604231 5.735566 3.423561 5.339520 6.999166 42 H 4.942066 2.860788 3.752210 6.229836 5.529019 43 H 4.948849 5.364156 7.159071 5.825738 3.494276 44 H 6.457698 4.456991 4.797615 7.243171 7.037810 45 H 6.334163 6.888477 8.583718 6.863475 4.839121 46 H 4.581195 5.216599 6.173975 4.623346 3.728219 47 H 8.291629 8.766146 10.410430 8.612451 6.866412 48 H 7.060601 7.544495 8.550628 6.972552 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402347 4.185103 6.870470 4.129381 4.804880 22 C 6.652445 7.247171 1.368381 8.008083 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745840 1.475048 9.258361 9.116999 25 C 4.534500 4.153211 7.384876 5.130985 4.785570 26 C 9.126023 9.106636 2.508039 10.487484 10.473715 27 C 8.099628 7.516350 2.484433 9.395698 8.888632 28 C 10.322056 10.101080 3.778905 11.674913 11.479504 29 C 9.423141 8.687903 3.763852 10.700846 10.047468 30 C 10.454447 9.913561 4.266656 11.771164 11.286220 31 C 11.808452 11.139270 5.704570 13.109710 12.500544 32 H 2.766012 3.846959 4.314984 3.986055 4.811902 33 H 4.123140 4.470985 3.660366 5.449164 5.722577 34 H 2.941984 4.210032 4.681548 4.229804 5.209820 35 H 4.551001 3.774218 4.071747 5.567073 4.933134 36 H 3.380583 2.959061 5.335420 4.155644 3.803338 37 H 4.574048 4.589827 4.289928 5.531754 5.540669 38 H 3.962582 2.851110 4.918156 5.012434 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335826 4.693595 7.095680 3.997773 5.204831 43 H 7.568032 8.282262 2.213722 8.915173 9.545096 44 H 5.408740 4.672483 8.125408 5.877647 5.188096 45 H 9.249411 9.498266 2.735433 10.614256 10.840252 46 H 7.331031 6.551328 2.673530 8.582156 7.912591 47 H 11.258033 11.134456 4.655150 12.619842 12.511576 48 H 9.762351 8.771810 4.633909 10.984353 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756483 8.826322 0.000000 24 C 7.935186 2.536642 9.768461 0.000000 25 C 2.091578 7.702569 5.217704 8.163423 0.000000 26 C 9.018947 3.022461 11.072258 1.401382 9.328780 27 C 8.101151 3.766796 9.714269 1.400870 7.981342 28 C 10.095393 4.404269 12.175056 2.421977 10.203088 29 C 9.282042 4.948108 10.949106 2.422059 8.982890 30 C 10.213337 5.202952 12.118632 2.791746 10.045085 31 C 11.475741 6.616687 13.395648 4.229677 11.164120 32 H 4.769701 4.230426 4.838899 5.697233 5.924829 33 H 3.245652 3.817521 6.102002 4.693264 3.888716 34 H 2.642699 4.445461 5.187964 5.972841 4.134719 35 H 6.321394 4.870230 5.693609 4.863814 6.510946 36 H 5.984400 5.798426 4.302190 6.375508 6.461834 37 H 6.875089 4.677663 5.930527 5.330741 7.535810 38 H 3.770804 5.622411 5.056710 5.623464 3.250875 39 H 4.680247 7.217224 3.372224 7.354260 4.237610 40 H 4.581645 8.524823 2.163075 9.987067 5.829759 41 H 5.641573 9.388892 2.141564 9.781130 5.299658 42 H 1.081186 6.862533 4.882251 8.274460 3.152496 43 H 7.558055 1.079927 9.796976 2.941674 8.488654 44 H 3.135929 8.551841 5.751153 8.775396 1.080509 45 H 9.163362 2.726807 11.317340 2.162018 9.695093 46 H 7.455899 4.031229 8.803511 2.146726 7.219721 47 H 10.969762 5.068014 13.169674 3.406306 11.139776 48 H 9.611320 5.890365 11.100871 3.406729 9.087211 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152683 8.075680 7.531704 8.391817 33 H 5.793263 4.972725 6.892839 6.217079 7.073947 34 H 7.003612 6.440623 8.236074 7.761930 8.569094 35 H 6.184234 4.662848 7.124719 5.846228 6.978725 36 H 7.651232 6.349723 8.708957 7.585310 8.679106 37 H 6.461406 5.534604 7.555059 6.775363 7.690689 38 H 6.962318 5.267859 7.825228 6.357884 7.561295 39 H 8.745057 6.945650 9.631572 8.025274 9.311011 40 H 11.157980 10.231109 12.393773 11.563093 12.578296 41 H 11.162394 9.422330 12.094469 10.502115 11.793590 42 H 9.288465 8.601749 10.444513 9.837318 10.692745 43 H 2.915977 4.304287 4.246652 5.302440 5.276821 44 H 9.947474 8.449326 10.720975 9.341939 10.443050 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399608 3.328943 0.000000 34 H 9.947805 2.561955 1.782522 0.000000 35 H 8.227305 3.061646 4.270107 4.699878 0.000000 36 H 9.963698 2.502274 4.748160 4.521658 1.777465 37 H 9.003289 2.488041 4.909277 4.831443 1.774747 38 H 8.741812 4.038729 2.568322 3.507204 3.450934 39 H 10.468002 4.301448 4.513823 4.670691 3.444673 40 H 13.943336 4.520775 6.127508 4.696194 6.453142 41 H 12.943788 5.786140 6.577152 6.217229 5.484376 42 H 12.001837 4.678402 3.636344 2.534594 6.707239 43 H 6.618871 5.166484 4.632383 5.207301 5.932829 44 H 11.473988 6.864975 4.778355 5.186518 7.124874 45 H 4.587330 6.825715 5.997486 7.007478 6.639655 46 H 4.600625 5.592875 4.469356 5.940859 3.822466 47 H 2.674412 8.950989 7.787406 9.076053 8.139439 48 H 2.673186 8.068167 6.702860 8.301864 6.074587 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801384 0.000000 39 H 3.096283 4.633120 2.389499 0.000000 40 H 4.974713 6.200472 5.988231 4.955803 0.000000 41 H 4.460773 6.230383 4.724364 2.501723 4.297704 42 H 6.205029 6.991425 4.582135 5.346076 4.212814 43 H 6.842648 5.654769 6.600753 8.272182 9.365791 44 H 7.148664 8.296916 3.767894 4.598413 6.605083 45 H 7.950921 6.661153 7.482249 9.248849 11.196939 46 H 5.533724 4.945334 4.346724 5.923820 9.469190 47 H 9.689204 8.460572 8.859431 10.691153 13.301584 48 H 7.840841 7.199091 6.450502 8.003920 11.903146 41 42 43 44 45 41 H 0.000000 42 H 6.127694 0.000000 43 H 10.431289 7.513833 0.000000 44 H 5.502434 4.168940 9.341238 0.000000 45 H 11.600562 9.311143 2.266871 10.393094 0.000000 46 H 8.400484 8.023823 4.774199 7.656080 4.295454 47 H 13.147588 11.272096 4.702546 11.668168 2.461195 48 H 10.446483 10.257075 6.322326 9.331778 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305055444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000762 -0.000003149 -0.000002014 2 9 0.000000497 -0.000002416 -0.000000134 3 9 -0.000000317 0.000001275 0.000000659 4 8 -0.000000346 0.000001416 0.000000674 5 7 0.000000031 -0.000001110 0.000003100 6 7 0.000000146 -0.000000230 -0.000001550 7 7 -0.000000301 0.000000194 0.000004006 8 7 -0.000000101 -0.000001188 0.000005301 9 7 -0.000000448 0.000002757 -0.000001182 10 6 -0.000000011 -0.000000000 0.000000305 11 6 0.000000197 -0.000000462 -0.000001536 12 6 0.000000188 -0.000001375 0.000001475 13 6 -0.000000108 0.000000349 0.000000360 14 6 -0.000000042 0.000001018 -0.000002738 15 6 0.000000278 -0.000001083 -0.000001655 16 6 0.000000196 -0.000000882 0.000000187 17 6 -0.000000440 0.000001939 0.000000699 18 6 0.000000362 -0.000001103 -0.000001714 19 6 0.000000106 -0.000000612 0.000000269 20 6 -0.000000523 0.000002261 0.000000784 21 6 0.000000240 -0.000002068 0.000003915 22 6 0.000000697 -0.000002758 -0.000001950 23 6 -0.000000226 0.000000983 0.000000564 24 6 0.000000153 -0.000000302 -0.000001615 25 6 -0.000000340 0.000000110 0.000005284 26 6 0.000000392 -0.000001102 -0.000002011 27 6 -0.000000194 0.000001305 -0.000001098 28 6 0.000000207 -0.000000295 -0.000001992 29 6 -0.000000288 0.000002085 -0.000000921 30 6 -0.000000125 0.000001287 -0.000001396 31 6 -0.000000558 0.000002040 -0.000001160 32 1 0.000000431 -0.000001426 -0.000001934 33 1 0.000000187 -0.000001437 0.000001594 34 1 0.000000483 -0.000002589 0.000001037 35 1 -0.000000268 0.000002005 -0.000002402 36 1 -0.000000143 0.000001476 -0.000002684 37 1 0.000000112 0.000000662 -0.000004023 38 1 -0.000000431 0.000001538 0.000001886 39 1 -0.000000656 0.000002906 0.000000840 40 1 0.000000326 -0.000001601 0.000000100 41 1 -0.000000789 0.000003480 0.000001028 42 1 0.000000430 -0.000003139 0.000003479 43 1 0.000000921 -0.000003733 -0.000002079 44 1 -0.000000598 0.000001039 0.000006227 45 1 0.000000636 -0.000002372 -0.000002443 46 1 -0.000000366 0.000001936 -0.000000770 47 1 0.000000319 -0.000000974 -0.000002229 48 1 -0.000000677 0.000003346 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000031 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 93 DE= -3.73D-11 DEPred=-9.97D-12 R= 3.74D+00 Trust test= 3.74D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00092 0.00258 0.00341 0.00459 0.00579 Eigenvalues --- 0.00859 0.00946 0.01353 0.01486 0.01492 Eigenvalues --- 0.01584 0.01842 0.01966 0.02093 0.02110 Eigenvalues --- 0.02148 0.02154 0.02186 0.02189 0.02196 Eigenvalues --- 0.02199 0.02211 0.02215 0.02235 0.02241 Eigenvalues --- 0.02272 0.02276 0.02285 0.02308 0.02473 Eigenvalues --- 0.02500 0.02595 0.02778 0.02870 0.04063 Eigenvalues --- 0.04883 0.05134 0.05290 0.05635 0.05687 Eigenvalues --- 0.05717 0.05825 0.06731 0.07029 0.07213 Eigenvalues --- 0.07805 0.08485 0.08786 0.09244 0.12303 Eigenvalues --- 0.14235 0.14842 0.15018 0.15921 0.15981 Eigenvalues --- 0.15993 0.16000 0.16005 0.16009 0.16015 Eigenvalues --- 0.16024 0.16046 0.16094 0.16301 0.17258 Eigenvalues --- 0.17660 0.20072 0.20347 0.20661 0.21976 Eigenvalues --- 0.22456 0.22749 0.23024 0.23675 0.24091 Eigenvalues --- 0.24275 0.24507 0.24908 0.24978 0.25101 Eigenvalues --- 0.25429 0.25970 0.26344 0.26957 0.27926 Eigenvalues --- 0.28362 0.28959 0.29783 0.30943 0.31575 Eigenvalues --- 0.32441 0.33634 0.34082 0.34205 0.34562 Eigenvalues --- 0.34576 0.34624 0.34929 0.35027 0.35234 Eigenvalues --- 0.35463 0.35484 0.35545 0.35617 0.35665 Eigenvalues --- 0.35703 0.35735 0.35938 0.36190 0.36537 Eigenvalues --- 0.37130 0.40084 0.40928 0.42046 0.42559 Eigenvalues --- 0.42922 0.43417 0.44261 0.45969 0.46287 Eigenvalues --- 0.46615 0.46860 0.47341 0.47532 0.47726 Eigenvalues --- 0.48281 0.49529 0.50132 0.50546 0.52360 Eigenvalues --- 0.52940 0.53360 0.55276 0.56526 0.60527 Eigenvalues --- 0.63401 0.65961 1.30018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.21157544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73900 0.26100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 -0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 -0.00000 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0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.830971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550216 2.613106 2 9 0 -3.555641 -0.925056 1.740158 3 9 0 -6.938566 -0.986899 -1.491875 4 8 0 -0.783425 0.307282 -1.221401 5 7 0 -2.204359 2.004699 0.784784 6 7 0 1.569344 -1.036721 0.238606 7 7 0 -1.995107 2.742738 -0.324940 8 7 0 -3.830425 3.466177 0.764854 9 7 0 8.697229 0.779560 -1.731507 10 6 0 -1.506737 -0.179290 -0.116402 11 6 0 -0.867492 -1.537580 0.291259 12 6 0 -1.388223 0.834171 1.047346 13 6 0 -2.976245 -0.397452 -0.489807 14 6 0 -0.783594 -2.491032 -0.903359 15 6 0 0.498883 -1.349172 0.899715 16 6 0 -3.934664 -0.764743 0.452947 17 6 0 -3.420152 -0.237135 -1.803064 18 6 0 2.669324 -0.932462 1.066500 19 6 0 -5.270033 -0.968941 0.152488 20 6 0 -4.751854 -0.432990 -2.158332 21 6 0 -3.307303 2.438469 1.413070 22 6 0 2.416519 -1.173440 2.389559 23 6 0 -5.651662 -0.795628 -1.169326 24 6 0 3.974134 -0.574150 0.479260 25 6 0 -2.994023 3.608054 -0.292400 26 6 0 5.158277 -0.666241 1.223031 27 6 0 4.034631 -0.132321 -0.848733 28 6 0 6.375586 -0.316928 0.660466 29 6 0 5.247480 0.218002 -1.422702 30 6 0 6.421310 0.127357 -0.666630 31 6 0 7.682000 0.488609 -1.256378 32 1 0 -1.519271 -1.969134 1.058042 33 1 0 -0.343974 1.144544 1.132545 34 1 0 -1.719496 0.407364 1.993877 35 1 0 -0.125531 -2.073271 -1.665984 36 1 0 -1.773745 -2.651107 -1.336020 37 1 0 -0.383474 -3.455176 -0.582687 38 1 0 -1.026873 1.242023 -1.341404 39 1 0 -2.694947 0.040101 -2.559031 40 1 0 -5.980308 -1.249793 0.919841 41 1 0 -5.093312 -0.309555 -3.178872 42 1 0 -3.675430 1.985369 2.323094 43 1 0 3.095857 -1.143139 3.228501 44 1 0 -3.115515 4.364841 -1.053986 45 1 0 5.135488 -1.024474 2.246400 46 1 0 3.117845 -0.065192 -1.422362 47 1 0 7.289725 -0.391397 1.238454 48 1 0 5.291190 0.562094 -2.449924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531030 4.239654 6.295540 0.000000 5 N 4.975611 3.364842 6.045292 2.987483 0.000000 6 N 2.561240 5.341591 8.682257 3.077903 4.877436 7 N 5.885750 4.489165 6.301564 2.864134 1.349064 8 N 7.045236 4.506623 5.880753 4.817471 2.186414 9 N 9.345177 12.848773 15.737086 9.506106 11.255101 10 C 3.802553 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351437 2.387200 3.818183 12 C 3.569855 2.876207 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826786 14 C 3.953185 4.138201 6.363368 2.816330 5.007993 15 C 1.744521 4.162376 7.820907 2.981155 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219729 3.611926 3.610847 2.754460 3.633308 18 C 2.534987 6.261314 9.942826 4.323532 5.697286 19 C 6.536944 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144186 4.592819 21 C 5.820454 3.388504 5.775632 4.225205 1.341412 22 C 1.715252 6.012496 10.130052 5.046901 5.833385 23 C 7.480777 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642676 11.096970 5.128697 6.702057 25 C 7.009179 4.999579 6.173472 4.079814 2.086778 26 C 4.698377 8.733084 12.401900 6.498216 7.844385 27 C 4.972929 8.058723 11.025198 4.852401 6.794132 28 C 6.073655 10.008237 13.503632 7.428492 8.889368 29 C 6.290337 9.423651 12.245664 6.034924 7.974658 30 C 6.755901 10.316964 13.431637 7.228302 8.946126 31 C 8.189583 11.715897 14.696718 8.467439 10.208083 32 H 2.789338 2.387924 6.069236 3.304451 4.041703 33 H 3.266266 3.868751 7.410754 2.536767 2.078903 34 H 3.217816 2.282793 6.429085 3.350262 2.061184 35 H 4.400581 4.968486 6.901302 2.509484 5.192073 36 H 4.818516 3.951869 5.428559 3.121848 5.134176 37 H 3.891696 4.675442 7.063161 3.837187 5.915727 38 H 5.159564 4.537282 6.319719 0.973349 2.547317 39 H 6.419039 4.489471 4.494647 2.348309 3.909145 40 H 6.954448 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423319 42 H 5.678133 2.970646 5.834074 4.872690 2.128573 43 H 2.451377 6.819468 11.090356 6.078995 6.631209 44 H 7.964975 5.998663 6.591554 4.682997 3.127547 45 H 4.424012 8.706428 12.639577 6.988044 8.073758 46 H 4.904938 7.434804 10.098801 3.924160 6.122238 47 H 6.774502 10.870072 14.500124 8.468459 9.802281 48 H 7.116494 9.901253 12.364633 6.202834 8.290217 6 7 8 9 10 6 N 0.000000 7 N 5.225631 0.000000 8 N 7.050570 2.253753 0.000000 9 N 7.614917 10.961685 13.053422 0.000000 10 C 3.213019 2.969890 4.411980 10.375397 0.000000 11 C 2.488334 4.469043 5.834453 10.047119 1.555562 12 C 3.591866 2.427778 3.601611 10.461421 1.547727 13 C 4.647756 3.294025 4.151075 11.798185 1.531822 14 C 2.992561 5.403211 6.895973 10.063230 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534488 16 C 5.514891 4.082819 4.243682 12.912065 2.561590 17 C 5.450030 3.618736 4.525157 12.160169 2.551339 18 C 1.380664 6.099191 7.854028 6.862616 4.405225 19 C 6.840256 4.972890 4.702950 14.201799 3.854640 20 C 6.787294 4.587617 4.959591 13.510377 3.842477 21 C 6.102295 2.198889 1.322884 12.519949 3.526186 22 C 2.315815 6.493643 7.949215 7.761746 4.760264 23 C 7.360933 5.157850 5.022045 14.446036 4.320756 24 C 2.460670 6.876069 8.793005 5.387731 5.527266 25 C 6.533011 1.321992 1.355537 12.114321 4.072711 26 C 3.739891 8.073924 9.903714 4.831544 6.815688 27 C 2.842162 6.700602 8.798406 4.832249 5.589747 28 C 4.878117 8.966665 10.885101 3.509109 7.921709 29 C 4.226459 7.748190 9.886576 3.508771 6.890842 30 C 5.071104 8.820037 10.876347 2.595985 7.953031 31 C 6.475042 9.979733 12.061808 1.158054 9.283238 32 H 3.328725 4.933639 5.913543 10.941378 2.140798 33 H 3.036088 2.721163 4.204820 9.491014 2.159728 34 H 3.997853 3.302552 3.914442 11.069108 2.200615 35 H 2.752180 5.337383 7.093708 9.272757 2.809999 36 H 4.032608 5.492253 6.787102 11.025750 2.769230 37 H 3.215112 6.409207 7.848723 10.085234 3.494362 38 H 3.798612 2.054951 4.152479 9.742905 1.936758 39 H 5.212533 3.575638 4.906681 11.446102 2.725144 40 H 7.583319 5.776817 5.185209 15.052508 4.715148 41 H 7.523225 5.201951 5.603928 13.908992 4.717967 42 H 6.402014 3.226326 2.155210 13.075796 3.916647 43 H 3.358726 7.324268 8.676908 7.724883 5.770724 44 H 7.266057 2.101914 2.151016 12.363422 4.910842 45 H 4.092526 8.464577 10.136494 5.635981 7.100445 46 H 2.469927 5.935578 8.095241 5.651433 4.806798 47 H 5.842850 9.923463 11.779766 3.488965 8.902717 48 H 4.861742 7.896891 10.098136 3.487767 7.225426 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425500 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723228 4.816231 2.436807 4.643015 6.145021 21 C 4.797927 2.527923 3.431179 6.002911 5.394146 22 C 3.914102 4.506451 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573236 7.019834 5.312442 3.585361 25 C 5.598245 3.473894 4.010407 6.515990 6.180260 26 C 6.159328 6.718538 8.317241 6.569416 4.720263 27 C 5.225433 5.825510 7.025063 5.364867 4.127871 28 C 7.354487 7.858208 9.422651 7.643699 5.971466 29 C 6.588825 7.107275 8.299321 6.631925 5.513513 30 C 7.537652 8.026587 9.413858 7.669592 6.301485 31 C 8.921571 9.364587 10.722449 8.981601 7.721616 32 H 1.094993 2.806386 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189939 2.642581 34 H 2.721695 1.089874 2.897556 4.203640 3.033778 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766533 3.750312 39 H 3.735348 3.917146 2.133605 3.577870 4.908518 40 H 5.159343 5.044444 3.426075 5.645403 6.479984 41 H 5.604231 5.735566 3.423561 5.339520 6.999165 42 H 4.942068 2.860788 3.752213 6.229838 5.529019 43 H 4.948849 5.364156 7.159070 5.825738 3.494276 44 H 6.457699 4.456991 4.797617 7.243173 7.037810 45 H 6.334164 6.888476 8.583717 6.863477 4.839122 46 H 4.581194 5.216604 6.173977 4.623342 3.728218 47 H 8.291629 8.766146 10.410431 8.612451 6.866412 48 H 7.060601 7.544500 8.550629 6.972549 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402351 4.185106 6.870470 4.129385 4.804885 22 C 6.652445 7.247171 1.368381 8.008083 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745840 1.475048 9.258362 9.117000 25 C 4.534502 4.153213 7.384876 5.130988 4.785573 26 C 9.126023 9.106636 2.508039 10.487485 10.473715 27 C 8.099629 7.516351 2.484433 9.395699 8.888632 28 C 10.322056 10.101080 3.778905 11.674913 11.479504 29 C 9.423142 8.687904 3.763852 10.700847 10.047469 30 C 10.454448 9.913562 4.266656 11.771165 11.286220 31 C 11.808453 11.139271 5.704570 13.109711 12.500544 32 H 2.766012 3.846960 4.314984 3.986055 4.811902 33 H 4.123140 4.470985 3.660366 5.449164 5.722577 34 H 2.941984 4.210032 4.681549 4.229804 5.209820 35 H 4.551001 3.774217 4.071747 5.567072 4.933133 36 H 3.380583 2.959062 5.335419 4.155643 3.803338 37 H 4.574048 4.589827 4.289928 5.531754 5.540669 38 H 3.962582 2.851110 4.918156 5.012433 4.165156 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335831 4.693599 7.095680 3.997779 5.204836 43 H 7.568032 8.282262 2.213722 8.915173 9.545096 44 H 5.408742 4.672485 8.125408 5.877649 5.188099 45 H 9.249410 9.498265 2.735433 10.614256 10.840252 46 H 7.331032 6.551329 2.673530 8.582157 7.912591 47 H 11.258033 11.134456 4.655150 12.619842 12.511576 48 H 9.762353 8.771811 4.633909 10.984355 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756488 8.826322 0.000000 24 C 7.935187 2.536642 9.768461 0.000000 25 C 2.091578 7.702568 5.217707 8.163424 0.000000 26 C 9.018945 3.022461 11.072258 1.401382 9.328779 27 C 8.101155 3.766796 9.714270 1.400870 7.981346 28 C 10.095393 4.404269 12.175056 2.421977 10.203088 29 C 9.282046 4.948109 10.949107 2.422059 8.982895 30 C 10.213339 5.202952 12.118633 2.791746 10.045088 31 C 11.475743 6.616687 13.395648 4.229677 11.164123 32 H 4.769703 4.230426 4.838899 5.697233 5.924830 33 H 3.245652 3.817520 6.102002 4.693266 3.888716 34 H 2.642699 4.445461 5.187964 5.972843 4.134719 35 H 6.321396 4.870230 5.693608 4.863813 6.510947 36 H 5.984403 5.798426 4.302189 6.375507 6.461835 37 H 6.875091 4.677663 5.930527 5.330740 7.535811 38 H 3.770805 5.622410 5.056710 5.623466 3.250876 39 H 4.680250 7.217223 3.372224 7.354260 4.237612 40 H 4.581650 8.524823 2.163075 9.987067 5.829761 41 H 5.641577 9.388892 2.141564 9.781130 5.299660 42 H 1.081186 6.862532 4.882257 8.274460 3.152496 43 H 7.558053 1.079927 9.796976 2.941674 8.488652 44 H 3.135929 8.551840 5.751156 8.775397 1.080509 45 H 9.163358 2.726807 11.317340 2.162018 9.695090 46 H 7.455905 4.031230 8.803512 2.146726 7.219729 47 H 10.969760 5.068014 13.169674 3.406306 11.139775 48 H 9.611326 5.890365 11.100872 3.406729 9.087218 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152682 8.075680 7.531704 8.391816 33 H 5.793263 4.972729 6.892840 6.217083 7.073950 34 H 7.003612 6.440626 8.236075 7.761934 8.569096 35 H 6.184235 4.662846 7.124719 5.846226 6.978724 36 H 7.651232 6.349722 8.708957 7.585308 8.679105 37 H 6.461407 5.534600 7.555059 6.775360 7.690687 38 H 6.962318 5.267862 7.825229 6.357887 7.561298 39 H 8.745057 6.945651 9.631572 8.025275 9.311011 40 H 11.157980 10.231110 12.393774 11.563094 12.578297 41 H 11.162394 9.422330 12.094469 10.502115 11.793590 42 H 9.288463 8.601752 10.444512 9.837322 10.692746 43 H 2.915976 4.304288 4.246652 5.302440 5.276822 44 H 9.947473 8.449331 10.720975 9.341944 10.443053 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399611 3.328943 0.000000 34 H 9.947807 2.561955 1.782522 0.000000 35 H 8.227304 3.061646 4.270107 4.699878 0.000000 36 H 9.963697 2.502274 4.748159 4.521658 1.777465 37 H 9.003286 2.488041 4.909277 4.831443 1.774747 38 H 8.741815 4.038729 2.568322 3.507204 3.450934 39 H 10.468003 4.301448 4.513823 4.670691 3.444673 40 H 13.943336 4.520775 6.127508 4.696194 6.453141 41 H 12.943788 5.786140 6.577152 6.217229 5.484375 42 H 12.001838 4.678404 3.636343 2.534593 6.707241 43 H 6.618871 5.166484 4.632382 5.207300 5.932830 44 H 11.473991 6.864976 4.778355 5.186518 7.124875 45 H 4.587330 6.825715 5.997484 7.007477 6.639657 46 H 4.600625 5.592874 4.469363 5.940864 3.822462 47 H 2.674411 8.950989 7.787406 9.076053 8.139440 48 H 2.673186 8.068166 6.702866 8.301868 6.074584 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096283 4.633120 2.389498 0.000000 40 H 4.974712 6.200472 5.988231 4.955803 0.000000 41 H 4.460773 6.230383 4.724364 2.501723 4.297704 42 H 6.205032 6.991428 4.582136 5.346079 4.212820 43 H 6.842648 5.654769 6.600753 8.272182 9.365792 44 H 7.148666 8.296917 3.767895 4.598415 6.605086 45 H 7.950922 6.661155 7.482249 9.248849 11.196939 46 H 5.533721 4.945329 4.346729 5.923821 9.469192 47 H 9.689205 8.460572 8.859432 10.691153 13.301584 48 H 7.840838 7.199086 6.450506 8.003921 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127699 0.000000 43 H 10.431288 7.513831 0.000000 44 H 5.502436 4.168940 9.341236 0.000000 45 H 11.600562 9.311139 2.266870 10.393090 0.000000 46 H 8.400485 8.023829 4.774199 7.656088 4.295454 47 H 13.147588 11.272093 4.702545 11.668166 2.461195 48 H 10.446483 10.257080 6.322327 9.331786 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303287211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3373 2499. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000791 -0.000003160 -0.000001994 2 9 0.000000515 -0.000002416 -0.000000121 3 9 -0.000000325 0.000001285 0.000000666 4 8 -0.000000338 0.000001418 0.000000676 5 7 0.000000005 -0.000001144 0.000003140 6 7 0.000000108 -0.000000176 -0.000001578 7 7 -0.000000222 0.000000260 0.000003971 8 7 -0.000000089 -0.000001304 0.000005286 9 7 -0.000000467 0.000002776 -0.000001170 10 6 -0.000000038 0.000000002 0.000000282 11 6 0.000000190 -0.000000437 -0.000001540 12 6 0.000000212 -0.000001410 0.000001468 13 6 -0.000000109 0.000000354 0.000000372 14 6 -0.000000048 0.000001032 -0.000002739 15 6 0.000000341 -0.000001089 -0.000001669 16 6 0.000000186 -0.000000858 0.000000163 17 6 -0.000000424 0.000001911 0.000000706 18 6 0.000000310 -0.000001151 -0.000001701 19 6 0.000000103 -0.000000600 0.000000268 20 6 -0.000000520 0.000002259 0.000000776 21 6 0.000000185 -0.000001997 0.000003932 22 6 0.000000683 -0.000002770 -0.000001910 23 6 -0.000000227 0.000000982 0.000000578 24 6 0.000000158 -0.000000314 -0.000001610 25 6 -0.000000364 0.000000105 0.000005284 26 6 0.000000445 -0.000001157 -0.000002001 27 6 -0.000000193 0.000001369 -0.000001147 28 6 0.000000209 -0.000000312 -0.000002075 29 6 -0.000000235 0.000002132 -0.000000875 30 6 -0.000000100 0.000001300 -0.000001405 31 6 -0.000000601 0.000002012 -0.000001140 32 1 0.000000417 -0.000001436 -0.000001916 33 1 0.000000201 -0.000001428 0.000001594 34 1 0.000000475 -0.000002587 0.000001039 35 1 -0.000000270 0.000002001 -0.000002398 36 1 -0.000000141 0.000001478 -0.000002683 37 1 0.000000110 0.000000661 -0.000004020 38 1 -0.000000425 0.000001545 0.000001885 39 1 -0.000000661 0.000002895 0.000000838 40 1 0.000000325 -0.000001592 0.000000102 41 1 -0.000000789 0.000003479 0.000001023 42 1 0.000000433 -0.000003141 0.000003459 43 1 0.000000913 -0.000003733 -0.000002082 44 1 -0.000000597 0.000001027 0.000006230 45 1 0.000000634 -0.000002409 -0.000002448 46 1 -0.000000382 0.000001962 -0.000000761 47 1 0.000000313 -0.000001008 -0.000002227 48 1 -0.000000696 0.000003381 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000046 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 94 DE= 3.73D-11 DEPred=-1.83D-12 R=-2.04D+01 Trust test=-2.04D+01 RLast= 9.20D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00252 0.00292 0.00463 0.00581 Eigenvalues --- 0.00882 0.00935 0.01288 0.01475 0.01498 Eigenvalues --- 0.01587 0.01843 0.01963 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02186 0.02189 0.02196 Eigenvalues --- 0.02200 0.02211 0.02215 0.02235 0.02241 Eigenvalues --- 0.02272 0.02277 0.02286 0.02308 0.02462 Eigenvalues --- 0.02502 0.02579 0.02779 0.02881 0.04061 Eigenvalues --- 0.04886 0.05138 0.05294 0.05634 0.05693 Eigenvalues --- 0.05717 0.05846 0.06710 0.06962 0.07108 Eigenvalues --- 0.07782 0.08432 0.08802 0.09251 0.12218 Eigenvalues --- 0.14132 0.15001 0.15110 0.15925 0.15980 Eigenvalues --- 0.15992 0.16000 0.16004 0.16008 0.16014 Eigenvalues --- 0.16023 0.16047 0.16096 0.16281 0.17264 Eigenvalues --- 0.17525 0.19845 0.20470 0.21083 0.21977 Eigenvalues --- 0.22454 0.22758 0.22998 0.23661 0.24069 Eigenvalues --- 0.24264 0.24465 0.24906 0.24977 0.25105 Eigenvalues --- 0.25385 0.25957 0.26333 0.26845 0.27928 Eigenvalues --- 0.28360 0.28953 0.29786 0.31032 0.31494 Eigenvalues --- 0.32498 0.33681 0.34070 0.34209 0.34555 Eigenvalues --- 0.34576 0.34622 0.34918 0.35015 0.35227 Eigenvalues --- 0.35450 0.35483 0.35523 0.35609 0.35666 Eigenvalues --- 0.35699 0.35737 0.35938 0.36197 0.36536 Eigenvalues --- 0.37004 0.40043 0.40748 0.42067 0.42508 Eigenvalues --- 0.42927 0.43451 0.44241 0.45921 0.46182 Eigenvalues --- 0.46599 0.46843 0.47279 0.47505 0.47701 Eigenvalues --- 0.48271 0.49437 0.49810 0.50452 0.52378 Eigenvalues --- 0.52936 0.53308 0.55274 0.56523 0.60483 Eigenvalues --- 0.63425 0.65908 1.29981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.86705239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44518 0.55482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 -0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 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0.00000 1.92501 A55 2.13965 0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 -0.00000 -0.00000 0.00000 -0.00000 1.92124 A58 2.10960 0.00000 0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 -0.00000 -0.00000 0.00000 0.00000 2.25230 A60 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 0.00000 -0.00000 0.00000 0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 -0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 -0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 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0.00000 -0.82161 D7 1.30042 -0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02897 -0.00000 -0.00000 -0.00000 -0.00000 3.02896 D9 0.01399 -0.00000 -0.00000 0.00000 0.00000 0.01399 D10 -1.01983 -0.00000 -0.00000 -0.00000 -0.00000 -1.01983 D11 1.05757 -0.00000 -0.00000 -0.00000 -0.00000 1.05757 D12 3.12688 0.00000 -0.00000 -0.00000 -0.00000 3.12688 D13 1.96657 -0.00000 -0.00000 -0.00001 -0.00001 1.96656 D14 -2.23921 -0.00000 -0.00000 -0.00001 -0.00001 -2.23922 D15 -0.16990 -0.00000 -0.00000 -0.00001 -0.00001 -0.16991 D16 -0.01981 0.00000 0.00000 -0.00000 -0.00000 -0.01981 D17 3.12901 -0.00000 -0.00000 -0.00000 -0.00000 3.12901 D18 -3.01908 0.00000 0.00000 0.00000 0.00000 -3.01908 D19 0.12973 0.00000 0.00000 0.00000 0.00000 0.12974 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D22 -0.00052 0.00000 -0.00000 0.00000 -0.00000 -0.00052 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13490 D24 -0.00405 0.00000 -0.00000 -0.00000 -0.00000 -0.00405 D25 3.13233 0.00000 -0.00000 -0.00000 -0.00000 3.13233 D26 0.01599 -0.00000 -0.00000 0.00000 0.00000 0.01599 D27 -3.13323 0.00000 0.00000 -0.00000 0.00000 -3.13323 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92925 0.00000 0.00000 -0.00000 -0.00000 -0.92925 D31 1.22419 -0.00000 0.00000 -0.00000 -0.00000 1.22418 D32 -3.00950 0.00000 0.00000 -0.00000 -0.00000 -3.00951 D33 -2.99533 -0.00000 0.00000 -0.00000 -0.00000 -2.99533 D34 -0.84190 -0.00000 0.00000 -0.00000 -0.00000 -0.84190 D35 1.20759 -0.00000 0.00000 -0.00000 -0.00000 1.20759 D36 1.16470 0.00000 0.00000 -0.00000 -0.00000 1.16470 D37 -2.96506 -0.00000 0.00000 -0.00000 -0.00000 -2.96506 D38 -0.91556 0.00000 0.00000 -0.00000 -0.00000 -0.91556 D39 1.29046 0.00000 0.00000 -0.00000 -0.00000 1.29046 D40 -0.78996 0.00000 0.00000 0.00000 0.00000 -0.78996 D41 -2.90126 -0.00000 0.00000 -0.00000 -0.00000 -2.90126 D42 -2.94496 0.00000 0.00000 -0.00000 0.00000 -2.94496 D43 1.25780 0.00000 0.00000 -0.00000 0.00000 1.25780 D44 -0.85350 -0.00000 0.00000 -0.00000 -0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 -0.00000 0.00000 -0.83213 D46 -2.91256 0.00000 0.00000 0.00000 0.00000 -2.91256 D47 1.25933 -0.00000 0.00000 -0.00000 0.00000 1.25933 D48 -3.04281 0.00000 0.00000 -0.00000 -0.00000 -3.04281 D49 0.09997 0.00000 0.00000 -0.00000 -0.00000 0.09997 D50 1.18203 0.00000 0.00000 -0.00000 -0.00000 1.18203 D51 -1.95837 0.00000 -0.00000 -0.00000 -0.00000 -1.95837 D52 -0.93679 -0.00000 0.00000 -0.00000 -0.00000 -0.93679 D53 2.20599 -0.00000 0.00000 -0.00000 -0.00000 2.20599 D54 1.10601 0.00000 0.00000 -0.00000 -0.00000 1.10601 D55 -0.99515 0.00000 0.00000 -0.00000 -0.00000 -0.99515 D56 -3.08743 0.00000 0.00000 -0.00000 -0.00000 -3.08743 D57 -1.06322 -0.00000 0.00000 -0.00000 -0.00000 -1.06322 D58 3.11881 -0.00000 0.00000 -0.00000 -0.00000 3.11880 D59 1.02653 -0.00000 0.00000 -0.00000 -0.00000 1.02653 D60 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D61 1.05303 0.00000 0.00000 -0.00000 -0.00000 1.05303 D62 -1.03924 0.00000 0.00000 -0.00000 -0.00000 -1.03924 D63 1.86190 0.00000 0.00000 0.00000 0.00000 1.86190 D64 -1.28313 0.00000 0.00000 -0.00000 0.00000 -1.28312 D65 -2.25655 0.00000 0.00000 -0.00000 0.00000 -2.25655 D66 0.88161 0.00000 0.00000 -0.00000 0.00000 0.88161 D67 -0.17299 0.00000 0.00000 -0.00000 0.00000 -0.17299 D68 2.96517 0.00000 0.00000 -0.00000 0.00000 2.96517 D69 0.00758 -0.00000 -0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 -0.00000 -0.00000 -0.00000 -0.00000 3.14040 D71 -3.13515 0.00000 -0.00000 0.00000 0.00000 -3.13515 D72 -0.00233 -0.00000 -0.00000 -0.00000 -0.00000 -0.00233 D73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D74 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13277 0.00000 -0.00000 -0.00000 -0.00000 -3.13277 D77 3.13594 -0.00000 0.00000 -0.00000 -0.00000 3.13594 D78 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D81 0.00139 0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13967 0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00699 -0.00000 0.00000 0.00000 0.00000 -0.00699 D85 0.00515 -0.00000 0.00000 -0.00000 0.00000 0.00515 D86 -3.12667 0.00000 0.00000 -0.00000 0.00000 -3.12667 D87 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95730 0.00000 0.00000 -0.00000 -0.00000 -2.95730 D90 0.18436 0.00000 0.00000 -0.00000 0.00000 0.18436 D91 0.19242 0.00000 0.00000 -0.00000 0.00000 0.19242 D92 -2.94911 0.00000 0.00000 -0.00000 0.00000 -2.94911 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02102 0.00000 0.00000 -0.00000 0.00000 0.02102 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 -0.00000 -0.00000 -3.12063 D105 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 -0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 0.00000 -0.00000 0.00000 0.00000 3.12441 D112 -0.01065 -0.00000 -0.00000 0.00000 0.00000 -0.01065 D113 0.00105 0.00000 -0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.401352D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550217 2.613108 2 9 0 -3.555641 -0.925057 1.740158 3 9 0 -6.938564 -0.986895 -1.491878 4 8 0 -0.783423 0.307283 -1.221397 5 7 0 -2.204359 2.004699 0.784785 6 7 0 1.569345 -1.036721 0.238607 7 7 0 -1.995104 2.742740 -0.324936 8 7 0 -3.830431 3.466170 0.764846 9 7 0 8.697227 0.779561 -1.731510 10 6 0 -1.506736 -0.179290 -0.116400 11 6 0 -0.867492 -1.537580 0.291262 12 6 0 -1.388223 0.834171 1.047349 13 6 0 -2.976244 -0.397451 -0.489806 14 6 0 -0.783595 -2.491032 -0.903356 15 6 0 0.498883 -1.349172 0.899717 16 6 0 -3.934664 -0.764743 0.452947 17 6 0 -3.420150 -0.237133 -1.803063 18 6 0 2.669325 -0.932463 1.066501 19 6 0 -5.270033 -0.968940 0.152487 20 6 0 -4.751852 -0.432986 -2.158332 21 6 0 -3.307310 2.438464 1.413064 22 6 0 2.416521 -1.173441 2.389560 23 6 0 -5.651661 -0.795626 -1.169327 24 6 0 3.974134 -0.574151 0.479259 25 6 0 -2.994023 3.608052 -0.292402 26 6 0 5.158278 -0.666242 1.223029 27 6 0 4.034631 -0.132321 -0.848733 28 6 0 6.375586 -0.316929 0.660463 29 6 0 5.247479 0.218002 -1.422703 30 6 0 6.421309 0.127357 -0.666632 31 6 0 7.681999 0.488609 -1.256381 32 1 0 -1.519270 -1.969133 1.058045 33 1 0 -0.343975 1.144544 1.132549 34 1 0 -1.719497 0.407364 1.993879 35 1 0 -0.125532 -2.073271 -1.665982 36 1 0 -1.773746 -2.651107 -1.336016 37 1 0 -0.383474 -3.455176 -0.582684 38 1 0 -1.026870 1.242024 -1.341401 39 1 0 -2.694944 0.040104 -2.559029 40 1 0 -5.980308 -1.249793 0.919840 41 1 0 -5.093309 -0.309550 -3.178872 42 1 0 -3.675441 1.985361 2.323085 43 1 0 3.095859 -1.143141 3.228501 44 1 0 -3.115514 4.364840 -1.053988 45 1 0 5.135490 -1.024476 2.246399 46 1 0 3.117844 -0.065191 -1.422361 47 1 0 7.289726 -0.391398 1.238451 48 1 0 5.291188 0.562095 -2.449925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531029 4.239654 6.295540 0.000000 5 N 4.975613 3.364843 6.045289 2.987482 0.000000 6 N 2.561240 5.341592 8.682256 3.077901 4.877437 7 N 5.885750 4.489168 6.301566 2.864134 1.349064 8 N 7.045239 4.506619 5.880738 4.817467 2.186414 9 N 9.345177 12.848774 15.737083 9.506103 11.255101 10 C 3.802554 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818182 12 C 3.569857 2.876207 6.369477 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826785 14 C 3.953184 4.138198 6.363367 2.816330 5.007993 15 C 1.744521 4.162377 7.820908 2.981154 4.309197 16 C 5.225502 1.351396 3.585403 3.725988 3.282359 17 C 6.219731 3.611926 3.610847 2.754460 3.633307 18 C 2.534987 6.261316 9.942827 4.323531 5.697287 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373947 4.107466 2.352166 4.144186 4.592817 21 C 5.820459 3.388500 5.775620 4.225201 1.341412 22 C 1.715252 6.012499 10.130053 5.046900 5.833388 23 C 7.480779 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642677 11.096969 5.128695 6.702059 25 C 7.009181 4.999579 6.173467 4.079812 2.086778 26 C 4.698378 8.733086 12.401900 6.498214 7.844387 27 C 4.972929 8.058723 11.025196 4.852399 6.794132 28 C 6.073655 10.008239 13.503631 7.428490 8.889369 29 C 6.290337 9.423651 12.245661 6.034921 7.974659 30 C 6.755901 10.316964 13.431635 7.228299 8.946127 31 C 8.189583 11.715897 14.696715 8.467436 10.208083 32 H 2.789338 2.387923 6.069238 3.304451 4.041702 33 H 3.266267 3.868752 7.410753 2.536767 2.078903 34 H 3.217819 2.282793 6.429084 3.350262 2.061184 35 H 4.400580 4.968484 6.901300 2.509484 5.192073 36 H 4.818516 3.951866 5.428558 3.121850 5.134175 37 H 3.891695 4.675440 7.063161 3.837187 5.915727 38 H 5.159563 4.537282 6.319720 0.973349 2.547316 39 H 6.419039 4.489471 4.494647 2.348309 3.909143 40 H 6.954451 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423316 42 H 5.678139 2.970638 5.834057 4.872686 2.128573 43 H 2.451377 6.819471 11.090358 6.078993 6.631211 44 H 7.964976 5.998664 6.591550 4.682995 3.127547 45 H 4.424012 8.706430 12.639577 6.988042 8.073760 46 H 4.904938 7.434803 10.098798 3.924157 6.122237 47 H 6.774502 10.870073 14.500123 8.468456 9.802283 48 H 7.116494 9.901252 12.364630 6.202831 8.290216 6 7 8 9 10 6 N 0.000000 7 N 5.225629 0.000000 8 N 7.050570 2.253753 0.000000 9 N 7.614916 10.961681 13.053424 0.000000 10 C 3.213019 2.969891 4.411976 10.375396 0.000000 11 C 2.488334 4.469043 5.834450 10.047119 1.555562 12 C 3.591868 2.427778 3.601611 10.461422 1.547728 13 C 4.647755 3.294028 4.151066 11.798183 1.531822 14 C 2.992561 5.403212 6.895968 10.063230 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514891 4.082822 4.243674 12.912064 2.561590 17 C 5.450029 3.618737 4.525145 12.160165 2.551339 18 C 1.380665 6.099189 7.854031 6.862616 4.405225 19 C 6.840255 4.972893 4.702939 14.201797 3.854640 20 C 6.787293 4.587618 4.959577 13.510373 3.842477 21 C 6.102296 2.198889 1.322884 12.519952 3.526182 22 C 2.315815 6.493643 7.949220 7.761746 4.760264 23 C 7.360933 5.157852 5.022032 14.446033 4.320756 24 C 2.460670 6.876067 8.793008 5.387731 5.527265 25 C 6.533010 1.321992 1.355537 12.114319 4.072709 26 C 3.739891 8.073923 9.903719 4.831544 6.815688 27 C 2.842162 6.700600 8.798407 4.832249 5.589746 28 C 4.878117 8.966663 10.885106 3.509108 7.921709 29 C 4.226459 7.748187 9.886577 3.508771 6.890841 30 C 5.071104 8.820033 10.876350 2.595985 7.953030 31 C 6.475041 9.979730 12.061810 1.158054 9.283237 32 H 3.328725 4.933640 5.913539 10.941378 2.140798 33 H 3.036090 2.721162 4.204822 9.491016 2.159728 34 H 3.997855 3.302552 3.914442 11.069110 2.200615 35 H 2.752181 5.337384 7.093702 9.272757 2.809999 36 H 4.032608 5.492255 6.787094 11.025750 2.769230 37 H 3.215112 6.409208 7.848718 10.085234 3.494362 38 H 3.798610 2.054951 4.152476 9.742901 1.936758 39 H 5.212531 3.575639 4.906669 11.446098 2.725144 40 H 7.583320 5.776819 5.185200 15.052507 4.715148 41 H 7.523224 5.201952 5.603912 13.908987 4.717967 42 H 6.402016 3.226326 2.155210 13.075803 3.916642 43 H 3.358726 7.324268 8.676915 7.724883 5.770724 44 H 7.266055 2.101914 2.151016 12.363418 4.910840 45 H 4.092526 8.464576 10.136501 5.635981 7.100445 46 H 2.469927 5.935575 8.095240 5.651433 4.806797 47 H 5.842850 9.923460 11.779772 3.488965 8.902716 48 H 4.861742 7.896888 10.098135 3.487766 7.225424 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840425 4.494163 17 C 3.548722 3.660774 1.395492 3.583429 4.888811 18 C 3.670999 4.425502 5.880542 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853833 5.829522 20 C 4.723229 4.816231 2.436807 4.643015 6.145021 21 C 4.797924 2.527923 3.431171 6.002905 5.394146 22 C 3.914102 4.506453 6.162372 4.777037 2.434717 23 C 5.056886 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573237 7.019834 5.312442 3.585361 25 C 5.598243 3.473894 4.010404 6.515987 6.180260 26 C 6.159328 6.718540 8.317241 6.569415 4.720263 27 C 5.225433 5.825511 7.025061 5.364867 4.127871 28 C 7.354487 7.858210 9.422650 7.643699 5.971466 29 C 6.588825 7.107275 8.299319 6.631925 5.513513 30 C 7.537652 8.026588 9.413856 7.669592 6.301485 31 C 8.921571 9.364588 10.722447 8.981601 7.721615 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189940 2.642582 34 H 2.721695 1.089874 2.897556 4.203640 3.033780 35 H 2.160619 4.172502 3.509747 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750311 39 H 3.735349 3.917145 2.133605 3.577871 4.908518 40 H 5.159343 5.044443 3.426075 5.645401 6.479985 41 H 5.604232 5.735565 3.423561 5.339520 6.999166 42 H 4.942064 2.860788 3.752203 6.229831 5.529021 43 H 4.948849 5.364158 7.159071 5.825737 3.494276 44 H 6.457697 4.456991 4.797615 7.243170 7.037809 45 H 6.334164 6.888478 8.583718 6.863476 4.839122 46 H 4.581194 5.216605 6.173975 4.623342 3.728218 47 H 8.291629 8.766148 10.410430 8.612451 6.866412 48 H 7.060600 7.544500 8.550627 6.972549 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767539 0.000000 19 C 1.383901 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402343 4.185096 6.870474 4.129375 4.804872 22 C 6.652447 7.247171 1.368381 8.008085 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745839 1.475048 9.258362 9.116998 25 C 4.534500 4.153207 7.384877 5.130985 4.785567 26 C 9.126024 9.106635 2.508039 10.487485 10.473714 27 C 8.099628 7.516348 2.484433 9.395698 8.888629 28 C 10.322057 10.101078 3.778905 11.674914 11.479502 29 C 9.423141 8.687900 3.763852 10.700846 10.047465 30 C 10.454447 9.913559 4.266656 11.771164 11.286217 31 C 11.808452 11.139267 5.704570 13.109709 12.500540 32 H 2.766012 3.846961 4.314984 3.986056 4.811904 33 H 4.123140 4.470985 3.660369 5.449164 5.722577 34 H 2.941984 4.210032 4.681552 4.229804 5.209820 35 H 4.550999 3.774216 4.071747 5.567070 4.933132 36 H 3.380580 2.959062 5.335419 4.155641 3.803338 37 H 4.574047 4.589828 4.289927 5.531754 5.540670 38 H 3.962583 2.851110 4.918154 5.012434 4.165157 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335819 4.693586 7.095686 3.997763 5.204821 43 H 7.568034 8.282262 2.213722 8.915176 9.545097 44 H 5.408741 4.672480 8.125407 5.877648 5.188094 45 H 9.249412 9.498265 2.735434 10.614257 10.840252 46 H 7.331031 6.551326 2.673530 8.582155 7.912588 47 H 11.258034 11.134454 4.655150 12.619842 12.511574 48 H 9.762351 8.771807 4.633909 10.984352 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756476 8.826323 0.000000 24 C 7.935191 2.536643 9.768461 0.000000 25 C 2.091578 7.702570 5.217702 8.163424 0.000000 26 C 9.018951 3.022461 11.072258 1.401382 9.328780 27 C 8.101157 3.766796 9.714268 1.400870 7.981345 28 C 10.095399 4.404269 12.175055 2.421977 10.203088 29 C 9.282049 4.948109 10.949105 2.422059 8.982893 30 C 10.213343 5.202952 12.118631 2.791746 10.045087 31 C 11.475747 6.616687 13.395646 4.229676 11.164122 32 H 4.769699 4.230427 4.838901 5.697233 5.924829 33 H 3.245654 3.817522 6.102002 4.693268 3.888716 34 H 2.642700 4.445465 5.187964 5.972846 4.134719 35 H 6.321391 4.870230 5.693606 4.863813 6.510944 36 H 5.984396 5.798426 4.302188 6.375507 6.461832 37 H 6.875086 4.677662 5.930527 5.330739 7.535809 38 H 3.770802 5.622409 5.056711 5.623463 3.250873 39 H 4.680240 7.217223 3.372224 7.354258 4.237606 40 H 4.581641 8.524826 2.163075 9.987068 5.829759 41 H 5.641565 9.388892 2.141564 9.781128 5.299653 42 H 1.081186 6.862540 4.882240 8.274467 3.152496 43 H 7.558061 1.079927 9.796978 2.941675 8.488655 44 H 3.135929 8.551841 5.751152 8.775396 1.080509 45 H 9.163366 2.726807 11.317340 2.162018 9.695092 46 H 7.455905 4.031230 8.803510 2.146726 7.219726 47 H 10.969766 5.068014 13.169674 3.406306 11.139776 48 H 9.611327 5.890365 11.100868 3.406729 9.087215 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437931 32 H 6.805468 6.152682 8.075680 7.531704 8.391816 33 H 5.793265 4.972731 6.892842 6.217085 7.073952 34 H 7.003616 6.440629 8.236078 7.761936 8.569099 35 H 6.184234 4.662846 7.124719 5.846226 6.978724 36 H 7.651232 6.349722 8.708957 7.585308 8.679105 37 H 6.461406 5.534600 7.555059 6.775360 7.690687 38 H 6.962315 5.267858 7.825225 6.357883 7.561294 39 H 8.745055 6.945648 9.631569 8.025271 9.311007 40 H 11.157982 10.231109 12.393774 11.563093 12.578297 41 H 11.162392 9.422327 12.094466 10.502111 11.793586 42 H 9.288472 8.601757 10.444521 9.837326 10.692753 43 H 2.915977 4.304288 4.246652 5.302441 5.276822 44 H 9.947473 8.449328 10.720974 9.341941 10.443050 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399612 3.328942 0.000000 34 H 9.947810 2.561955 1.782522 0.000000 35 H 8.227304 3.061646 4.270109 4.699878 0.000000 36 H 9.963697 2.502274 4.748160 4.521657 1.777465 37 H 9.003286 2.488041 4.909278 4.831444 1.774747 38 H 8.741810 4.038729 2.568321 3.507204 3.450934 39 H 10.467998 4.301450 4.513823 4.670691 3.444673 40 H 13.943336 4.520776 6.127508 4.696194 6.453139 41 H 12.943783 5.786142 6.577151 6.217228 5.484374 42 H 12.001845 4.678399 3.636347 2.534594 6.707235 43 H 6.618871 5.166484 4.632384 5.207304 5.932829 44 H 11.473988 6.864975 4.778354 5.186518 7.124872 45 H 4.587330 6.825716 5.997487 7.007481 6.639657 46 H 4.600625 5.592874 4.469364 5.940865 3.822463 47 H 2.674411 8.950989 7.787408 9.076056 8.139439 48 H 2.673186 8.068166 6.702867 8.301870 6.074584 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801385 0.000000 39 H 3.096286 4.633121 2.389499 0.000000 40 H 4.974710 6.200471 5.988231 4.955803 0.000000 41 H 4.460774 6.230384 4.724364 2.501723 4.297704 42 H 6.205022 6.991422 4.582132 5.346068 4.212805 43 H 6.842648 5.654768 6.600751 8.272181 9.365795 44 H 7.148663 8.296915 3.767893 4.598409 6.605085 45 H 7.950922 6.661155 7.482246 9.248847 11.196942 46 H 5.533721 4.945329 4.346725 5.923817 9.469190 47 H 9.689205 8.460572 8.859428 10.691150 13.301585 48 H 7.840838 7.199086 6.450502 8.003917 11.903146 41 42 43 44 45 41 H 0.000000 42 H 6.127683 0.000000 43 H 10.431289 7.513842 0.000000 44 H 5.502430 4.168940 9.341237 0.000000 45 H 11.600561 9.311150 2.266870 10.393091 0.000000 46 H 8.400481 8.023831 4.774200 7.656084 4.295454 47 H 13.147586 11.272103 4.702546 11.668165 2.461194 48 H 10.446478 10.257083 6.322327 9.331781 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305822345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3359 2939. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000748 -0.000003158 -0.000001987 2 9 0.000000498 -0.000002406 -0.000000134 3 9 -0.000000307 0.000001273 0.000000666 4 8 -0.000000356 0.000001419 0.000000673 5 7 0.000000017 -0.000001123 0.000003027 6 7 0.000000181 -0.000000225 -0.000001542 7 7 -0.000000349 0.000000123 0.000003940 8 7 -0.000000060 -0.000001137 0.000005338 9 7 -0.000000491 0.000002744 -0.000001152 10 6 0.000000023 -0.000000007 0.000000301 11 6 0.000000195 -0.000000447 -0.000001541 12 6 0.000000184 -0.000001380 0.000001472 13 6 -0.000000115 0.000000356 0.000000371 14 6 -0.000000047 0.000001011 -0.000002748 15 6 0.000000298 -0.000001078 -0.000001663 16 6 0.000000193 -0.000000882 0.000000209 17 6 -0.000000460 0.000001938 0.000000676 18 6 0.000000371 -0.000001104 -0.000001731 19 6 0.000000091 -0.000000604 0.000000243 20 6 -0.000000513 0.000002257 0.000000795 21 6 0.000000258 -0.000002040 0.000003972 22 6 0.000000718 -0.000002740 -0.000001970 23 6 -0.000000228 0.000000982 0.000000569 24 6 0.000000143 -0.000000309 -0.000001612 25 6 -0.000000328 0.000000094 0.000005305 26 6 0.000000309 -0.000001132 -0.000002029 27 6 -0.000000236 0.000001301 -0.000001030 28 6 0.000000185 -0.000000373 -0.000001812 29 6 -0.000000473 0.000002110 -0.000000999 30 6 -0.000000197 0.000001269 -0.000001355 31 6 -0.000000242 0.000002131 -0.000001319 32 1 0.000000423 -0.000001429 -0.000001930 33 1 0.000000192 -0.000001429 0.000001597 34 1 0.000000473 -0.000002600 0.000001034 35 1 -0.000000268 0.000002009 -0.000002396 36 1 -0.000000143 0.000001475 -0.000002684 37 1 0.000000113 0.000000663 -0.000004020 38 1 -0.000000431 0.000001544 0.000001888 39 1 -0.000000651 0.000002896 0.000000842 40 1 0.000000330 -0.000001598 0.000000103 41 1 -0.000000787 0.000003475 0.000001028 42 1 0.000000432 -0.000003128 0.000003487 43 1 0.000000912 -0.000003730 -0.000002082 44 1 -0.000000601 0.000001031 0.000006232 45 1 0.000000647 -0.000002381 -0.000002464 46 1 -0.000000348 0.000001951 -0.000000764 47 1 0.000000359 -0.000000985 -0.000002231 48 1 -0.000000658 0.000003375 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000034 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 95 DE= -1.23D-11 DEPred=-2.40D-12 R= 5.11D+00 Trust test= 5.11D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00254 0.00371 0.00471 0.00568 Eigenvalues --- 0.00856 0.00942 0.01334 0.01474 0.01493 Eigenvalues --- 0.01585 0.01843 0.01962 0.02093 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02189 0.02195 Eigenvalues --- 0.02200 0.02211 0.02215 0.02234 0.02240 Eigenvalues --- 0.02271 0.02276 0.02286 0.02308 0.02465 Eigenvalues --- 0.02500 0.02565 0.02777 0.02874 0.04066 Eigenvalues --- 0.04883 0.05111 0.05288 0.05635 0.05685 Eigenvalues --- 0.05719 0.05829 0.06723 0.06980 0.07089 Eigenvalues --- 0.07793 0.08481 0.08770 0.09244 0.12220 Eigenvalues --- 0.14212 0.14892 0.15013 0.15923 0.15982 Eigenvalues --- 0.15993 0.16000 0.16004 0.16008 0.16017 Eigenvalues --- 0.16025 0.16046 0.16096 0.16297 0.17249 Eigenvalues --- 0.17631 0.19967 0.20379 0.20737 0.21979 Eigenvalues --- 0.22462 0.22757 0.22999 0.23673 0.24088 Eigenvalues --- 0.24267 0.24499 0.24910 0.24983 0.25110 Eigenvalues --- 0.25456 0.25963 0.26350 0.26935 0.27922 Eigenvalues --- 0.28353 0.28961 0.29792 0.30976 0.31516 Eigenvalues --- 0.32485 0.33623 0.34079 0.34211 0.34561 Eigenvalues --- 0.34576 0.34616 0.34926 0.35026 0.35243 Eigenvalues --- 0.35457 0.35483 0.35537 0.35614 0.35667 Eigenvalues --- 0.35703 0.35733 0.35938 0.36197 0.36537 Eigenvalues --- 0.37114 0.40127 0.41005 0.42077 0.42556 Eigenvalues --- 0.42899 0.43404 0.44231 0.45943 0.46212 Eigenvalues --- 0.46591 0.46826 0.47311 0.47518 0.47707 Eigenvalues --- 0.48283 0.49496 0.50054 0.50511 0.52326 Eigenvalues --- 0.52937 0.53334 0.55275 0.56509 0.60463 Eigenvalues --- 0.63393 0.65971 1.29955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.95648429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17714715D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 -0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 -0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 -0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 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-0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.799669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758156 -1.550218 2.613104 2 9 0 -3.555639 -0.925048 1.740160 3 9 0 -6.938570 -0.986903 -1.491866 4 8 0 -0.783428 0.307276 -1.221409 5 7 0 -2.204355 2.004699 0.784776 6 7 0 1.569343 -1.036723 0.238604 7 7 0 -1.995112 2.742731 -0.324954 8 7 0 -3.830409 3.466189 0.764860 9 7 0 8.697228 0.779569 -1.731497 10 6 0 -1.506737 -0.179293 -0.116408 11 6 0 -0.867493 -1.537583 0.291256 12 6 0 -1.388219 0.834171 1.047338 13 6 0 -2.976247 -0.397454 -0.489808 14 6 0 -0.783594 -2.491036 -0.903362 15 6 0 0.498881 -1.349174 0.899713 16 6 0 -3.934664 -0.764741 0.452949 17 6 0 -3.420156 -0.237144 -1.803065 18 6 0 2.669322 -0.932464 1.066500 19 6 0 -5.270034 -0.968939 0.152494 20 6 0 -4.751860 -0.432999 -2.158329 21 6 0 -3.307287 2.438481 1.413074 22 6 0 2.416516 -1.173441 2.389558 23 6 0 -5.651666 -0.795632 -1.169320 24 6 0 3.974132 -0.574149 0.479261 25 6 0 -2.994020 3.608055 -0.292405 26 6 0 5.158276 -0.666254 1.223029 27 6 0 4.034629 -0.132305 -0.848726 28 6 0 6.375585 -0.316939 0.660466 29 6 0 5.247478 0.218020 -1.422693 30 6 0 6.421309 0.127362 -0.666624 31 6 0 7.681999 0.488616 -1.256370 32 1 0 -1.519272 -1.969136 1.058038 33 1 0 -0.343970 1.144542 1.132533 34 1 0 -1.719490 0.407366 1.993870 35 1 0 -0.125529 -2.073275 -1.665986 36 1 0 -1.773744 -2.651110 -1.336024 37 1 0 -0.383475 -3.455179 -0.582689 38 1 0 -1.026877 1.242016 -1.341415 39 1 0 -2.694952 0.040088 -2.559035 40 1 0 -5.980308 -1.249787 0.919850 41 1 0 -5.093319 -0.309569 -3.178869 42 1 0 -3.675406 1.985388 2.323105 43 1 0 3.095853 -1.143139 3.228501 44 1 0 -3.115517 4.364840 -1.053993 45 1 0 5.135487 -1.024500 2.246394 46 1 0 3.117842 -0.065166 -1.422353 47 1 0 7.289725 -0.391418 1.238453 48 1 0 5.291187 0.562124 -2.449911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445413 0.000000 3 F 8.741150 4.679107 0.000000 4 O 4.531033 4.239654 6.295540 0.000000 5 N 4.975610 3.364839 6.045294 2.987483 0.000000 6 N 2.561240 5.341590 8.682258 3.077906 4.877433 7 N 5.885753 4.489159 6.301558 2.864132 1.349064 8 N 7.045232 4.506626 5.880775 4.817478 2.186414 9 N 9.345177 12.848769 15.737091 9.506108 11.255092 10 C 3.802554 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114586 6.351436 2.387200 3.818183 12 C 3.569855 2.876206 6.369479 2.406367 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826786 14 C 3.953184 4.138207 6.363370 2.816328 5.007994 15 C 1.744521 4.162375 7.820906 2.981158 4.309195 16 C 5.225496 1.351396 3.585403 3.725988 3.282358 17 C 6.219728 3.611926 3.610847 2.754461 3.633312 18 C 2.534987 6.261310 9.942826 4.323536 5.697282 19 C 6.536939 2.337041 2.342702 4.862712 4.317486 20 C 7.373943 4.107466 2.352166 4.144186 4.592822 21 C 5.820449 3.388509 5.775652 4.225210 1.341412 22 C 1.715252 6.012491 10.130049 5.046905 5.833382 23 C 7.480772 3.588196 1.340426 4.991879 4.852246 24 C 3.981017 7.642672 11.096971 5.128700 6.702052 25 C 7.009179 4.999576 6.173478 4.079818 2.086778 26 C 4.698377 8.733081 12.401901 6.498222 7.844386 27 C 4.972929 8.058718 11.025201 4.852401 6.794118 28 C 6.073655 10.008234 13.503634 7.428497 8.889366 29 C 6.290336 9.423646 12.245668 6.034924 7.974644 30 C 6.755900 10.316959 13.431641 7.228304 8.946118 31 C 8.189583 11.715892 14.696723 8.467441 10.208074 32 H 2.789337 2.387927 6.069232 3.304451 4.041704 33 H 3.266268 3.868750 7.410755 2.536766 2.078903 34 H 3.217812 2.282792 6.429086 3.350261 2.061184 35 H 4.400580 4.968491 6.901307 2.509482 5.192073 36 H 4.818516 3.951878 5.428563 3.121844 5.134177 37 H 3.891695 4.675448 7.063162 3.837186 5.915727 38 H 5.159568 4.537280 6.319718 0.973349 2.547318 39 H 6.419038 4.489470 4.494647 2.348309 3.909150 40 H 6.954442 2.580191 2.608400 5.832409 4.986757 41 H 8.326219 5.190388 2.590311 4.773605 5.423323 42 H 5.678124 2.970658 5.834103 4.872697 2.128573 43 H 2.451378 6.819462 11.090353 6.078999 6.631205 44 H 7.964977 5.998659 6.591557 4.683000 3.127547 45 H 4.424012 8.706425 12.639575 6.988050 8.073764 46 H 4.904937 7.434798 10.098805 3.924156 6.122217 47 H 6.774502 10.870068 14.500125 8.468465 9.802283 48 H 7.116494 9.901248 12.364639 6.202831 8.290197 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050567 2.253753 0.000000 9 N 7.614917 10.961684 13.053407 0.000000 10 C 3.213019 2.969887 4.411987 10.375396 0.000000 11 C 2.488334 4.469041 5.834459 10.047120 1.555562 12 C 3.591862 2.427778 3.601612 10.461413 1.547727 13 C 4.647756 3.294020 4.151088 11.798186 1.531823 14 C 2.992562 5.403207 6.895983 10.063233 2.546839 15 C 1.296372 4.946059 6.476779 8.869482 2.534488 16 C 5.514890 4.082812 4.243693 12.912064 2.561590 17 C 5.450032 3.618732 4.525177 12.160174 2.551339 18 C 1.380664 6.099192 7.854021 6.862616 4.405225 19 C 6.840255 4.972883 4.702964 14.201800 3.854640 20 C 6.787295 4.587612 4.959614 13.510384 3.842477 21 C 6.102290 2.198889 1.322884 12.519932 3.526193 22 C 2.315815 6.493646 7.949207 7.761745 4.760264 23 C 7.360934 5.157844 5.022066 14.446040 4.320756 24 C 2.460670 6.876069 8.792995 5.387731 5.527265 25 C 6.533010 1.321992 1.355537 12.114314 4.072713 26 C 3.739890 8.073932 9.903710 4.831544 6.815689 27 C 2.842164 6.700593 8.798389 4.832249 5.589744 28 C 4.878116 8.966672 10.885094 3.509109 7.921710 29 C 4.226460 7.748181 9.886558 3.508771 6.890839 30 C 5.071104 8.820035 10.876334 2.595985 7.953030 31 C 6.475042 9.979732 12.061793 1.158054 9.283237 32 H 3.328725 4.933637 5.913549 10.941379 2.140798 33 H 3.036083 2.721166 4.204817 9.491003 2.159727 34 H 3.997846 3.302551 3.914441 11.069097 2.200615 35 H 2.752181 5.337380 7.093717 9.272759 2.809999 36 H 4.032609 5.492248 6.787115 11.025753 2.769230 37 H 3.215113 6.409204 7.848732 10.085238 3.494362 38 H 3.798615 2.054950 4.152485 9.742907 1.936758 39 H 5.212535 3.575636 4.906701 11.446110 2.725144 40 H 7.583319 5.776809 5.185221 15.052508 4.715148 41 H 7.523227 5.201948 5.603954 13.909001 4.717967 42 H 6.402007 3.226326 2.155210 13.075775 3.916656 43 H 3.358726 7.324271 8.676897 7.724881 5.770724 44 H 7.266058 2.101914 2.151016 12.363419 4.910843 45 H 4.092524 8.464591 10.136496 5.635981 7.100448 46 H 2.469929 5.935559 8.095219 5.651433 4.806792 47 H 5.842849 9.923474 11.779763 3.488965 8.902719 48 H 4.861743 7.896876 10.098112 3.487767 7.225422 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902282 3.059712 0.000000 15 C 1.507547 2.889626 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840432 4.494161 17 C 3.548719 3.660776 1.395492 3.583428 4.888811 18 C 3.670999 4.425495 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829520 20 C 4.723227 4.816233 2.436807 4.643015 6.145020 21 C 4.797932 2.527923 3.431192 6.002919 5.394144 22 C 3.914102 4.506448 6.162370 4.777037 2.434717 23 C 5.056884 5.074131 2.788933 5.161710 6.512798 24 C 4.940130 5.573230 7.019835 5.312443 3.585361 25 C 5.598247 3.473894 4.010410 6.515993 6.180261 26 C 6.159327 6.718537 8.317242 6.569413 4.720262 27 C 5.225435 5.825497 7.025063 5.364874 4.127872 28 C 7.354487 7.858205 9.422652 7.643697 5.971466 29 C 6.588826 7.107262 8.299321 6.631932 5.513514 30 C 7.537653 8.026579 9.413859 7.669594 6.301486 31 C 8.921572 9.364579 10.722450 8.981604 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642579 34 H 2.721694 1.089874 2.897556 4.203640 3.033773 35 H 2.160619 4.172500 3.509752 1.090490 2.738069 36 H 2.170086 4.239838 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722375 38 H 3.227567 2.450112 2.685729 3.766531 3.750315 39 H 3.735345 3.917147 2.133604 3.577866 4.908518 40 H 5.159344 5.044443 3.426075 5.645408 6.479982 41 H 5.604229 5.735567 3.423561 5.339518 6.999165 42 H 4.942076 2.860788 3.752232 6.229851 5.529017 43 H 4.948849 5.364152 7.159069 5.825738 3.494277 44 H 6.457700 4.456991 4.797618 7.243175 7.037811 45 H 6.334161 6.888479 8.583719 6.863470 4.839120 46 H 4.581197 5.216586 6.173975 4.623354 3.728220 47 H 8.291628 8.766146 10.410433 8.612447 6.866412 48 H 7.060603 7.544484 8.550629 6.972558 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767542 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402363 4.185124 6.870461 4.129401 4.804905 22 C 6.652442 7.247171 1.368380 8.008079 8.521570 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745843 1.475048 9.258361 9.117002 25 C 4.534502 4.153221 7.384875 5.130989 4.785582 26 C 9.126022 9.106639 2.508039 10.487484 10.473718 27 C 8.099628 7.516354 2.484433 9.395699 8.888636 28 C 10.322056 10.101085 3.778905 11.674913 11.479508 29 C 9.423141 8.687908 3.763852 10.700848 10.047474 30 C 10.454447 9.913566 4.266656 11.771165 11.286225 31 C 11.808452 11.139276 5.704570 13.109711 12.500550 32 H 2.766011 3.846956 4.314984 3.986053 4.811897 33 H 4.123140 4.470986 3.660361 5.449164 5.722578 34 H 2.941984 4.210033 4.681541 4.229805 5.209822 35 H 4.551006 3.774220 4.071747 5.567078 4.933137 36 H 3.380590 2.959059 5.335420 4.155650 3.803337 37 H 4.574052 4.589826 4.289929 5.531758 5.540668 38 H 3.962581 2.851109 4.918161 5.012432 4.165156 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656691 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335852 4.693622 7.095667 3.997804 5.204863 43 H 7.568028 8.282262 2.213721 8.915169 9.545095 44 H 5.408740 4.672491 8.125409 5.877648 5.188105 45 H 9.249409 9.498268 2.735433 10.614254 10.840253 46 H 7.331030 6.551331 2.673530 8.582157 7.912595 47 H 11.258033 11.134460 4.655150 12.619841 12.511579 48 H 9.762351 8.771816 4.633909 10.984356 10.096439 21 22 23 24 25 21 C 0.000000 22 C 6.838233 0.000000 23 C 4.756507 8.826320 0.000000 24 C 7.935175 2.536642 9.768462 0.000000 25 C 2.091578 7.702567 5.217713 8.163421 0.000000 26 C 9.018938 3.022462 11.072259 1.401382 9.328783 27 C 8.101137 3.766795 9.714273 1.400870 7.981334 28 C 10.095384 4.404269 12.175058 2.421977 10.203090 29 C 9.282027 4.948107 10.949111 2.422059 8.982882 30 C 10.213324 5.202951 12.118636 2.791746 10.045082 31 C 11.475727 6.616686 13.395652 4.229677 11.164117 32 H 4.769710 4.230426 4.838896 5.697233 5.924832 33 H 3.245647 3.817518 6.102003 4.693258 3.888716 34 H 2.642698 4.445454 5.187966 5.972834 4.134718 35 H 6.321403 4.870230 5.693613 4.863814 6.510951 36 H 5.984416 5.798427 4.302193 6.375508 6.461839 37 H 6.875098 4.677663 5.930528 5.330742 7.535814 38 H 3.770810 5.622415 5.056709 5.623469 3.250879 39 H 4.680267 7.217225 3.372224 7.354265 4.237623 40 H 4.581663 8.524818 2.163075 9.987065 5.829761 41 H 5.641599 9.388892 2.141564 9.781134 5.299671 42 H 1.081186 6.862517 4.882285 8.274444 3.152496 43 H 7.558041 1.079927 9.796973 2.941674 8.488650 44 H 3.135929 8.551841 5.751158 8.775397 1.080509 45 H 9.163356 2.726808 11.317339 2.162018 9.695100 46 H 7.455882 4.031228 8.803515 2.146726 7.219709 47 H 10.969753 5.068015 13.169676 3.406306 11.139781 48 H 9.611302 5.890364 11.100876 3.406729 9.087199 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805466 6.152684 8.075679 7.531705 8.391817 33 H 5.793262 4.972711 6.892837 6.217066 7.073939 34 H 7.003607 6.440612 8.236068 7.761919 8.569086 35 H 6.184231 4.662853 7.124717 5.846232 6.978726 36 H 7.651229 6.349727 8.708955 7.585314 8.679107 37 H 6.461403 5.534610 7.555057 6.775369 7.690691 38 H 6.962326 5.267859 7.825236 6.357885 7.561300 39 H 8.745062 6.945656 9.631578 8.025280 9.311017 40 H 11.157978 10.231109 12.393772 11.563094 12.578296 41 H 11.162398 9.422336 12.094475 10.502123 11.793597 42 H 9.288450 8.601731 10.444497 9.837299 10.692726 43 H 2.915977 4.304285 4.246652 5.302438 5.276820 44 H 9.947481 8.449321 10.720981 9.341934 10.443050 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399600 3.328945 0.000000 34 H 9.947796 2.561957 1.782522 0.000000 35 H 8.227307 3.061646 4.270103 4.699877 0.000000 36 H 9.963700 2.502275 4.748158 4.521660 1.777465 37 H 9.003290 2.488041 4.909276 4.831443 1.774747 38 H 8.741817 4.038728 2.568323 3.507205 3.450932 39 H 10.468010 4.301444 4.513824 4.670692 3.444673 40 H 13.943336 4.520774 6.127508 4.696195 6.453148 41 H 12.943796 5.786135 6.577153 6.217230 5.484378 42 H 12.001818 4.678415 3.636337 2.534593 6.707252 43 H 6.618869 5.166484 4.632381 5.207293 5.932829 44 H 11.473988 6.864977 4.778355 5.186517 7.124877 45 H 4.587330 6.825713 5.997490 7.007476 6.639650 46 H 4.600625 5.592877 4.469338 5.940845 3.822475 47 H 2.674411 8.950988 7.787406 9.076049 8.139436 48 H 2.673186 8.068169 6.702844 8.301851 6.074594 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964123 4.801383 0.000000 39 H 3.096276 4.633115 2.389499 0.000000 40 H 4.974721 6.200477 5.988229 4.955803 0.000000 41 H 4.460770 6.230381 4.724363 2.501723 4.297704 42 H 6.205051 6.991439 4.582142 5.346099 4.212844 43 H 6.842649 5.654770 6.600758 8.272183 9.365785 44 H 7.148667 8.296919 3.767898 4.598424 6.605083 45 H 7.950916 6.661145 7.482260 9.248853 11.196936 46 H 5.533731 4.945346 4.346719 5.923825 9.469191 47 H 9.689201 8.460567 8.859441 10.691159 13.301582 48 H 7.840847 7.199100 6.450500 8.003927 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127726 0.000000 43 H 10.431288 7.513812 0.000000 44 H 5.502445 4.168940 9.341236 0.000000 45 H 11.600564 9.311131 2.266874 10.393104 0.000000 46 H 8.400491 8.023805 4.774196 7.656069 4.295453 47 H 13.147594 11.272080 4.702546 11.668177 2.461195 48 H 10.446492 10.257054 6.322324 9.331768 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301516836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 801. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2762 1500. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 801. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000790 -0.000003156 -0.000002064 2 9 0.000000527 -0.000002428 -0.000000159 3 9 -0.000000345 0.000001278 0.000000651 4 8 -0.000000297 0.000001433 0.000000642 5 7 0.000000113 -0.000001093 0.000003100 6 7 0.000000083 -0.000000164 -0.000001570 7 7 -0.000000285 0.000000335 0.000004260 8 7 -0.000000241 -0.000001268 0.000005256 9 7 -0.000000520 0.000002741 -0.000001161 10 6 -0.000000138 0.000000032 0.000000318 11 6 0.000000272 -0.000000411 -0.000001519 12 6 0.000000162 -0.000001373 0.000001494 13 6 -0.000000097 0.000000320 0.000000329 14 6 -0.000000038 0.000001043 -0.000002708 15 6 0.000000267 -0.000001137 -0.000001622 16 6 0.000000193 -0.000000851 0.000000183 17 6 -0.000000378 0.000001905 0.000000745 18 6 0.000000456 -0.000001139 -0.000001667 19 6 0.000000124 -0.000000617 0.000000274 20 6 -0.000000559 0.000002256 0.000000754 21 6 0.000000263 -0.000002159 0.000003878 22 6 0.000000659 -0.000002758 -0.000001964 23 6 -0.000000205 0.000000984 0.000000601 24 6 0.000000113 -0.000000306 -0.000001622 25 6 -0.000000228 0.000000080 0.000005103 26 6 0.000000394 -0.000001106 -0.000002039 27 6 -0.000000157 0.000001326 -0.000001100 28 6 0.000000189 -0.000000302 -0.000002021 29 6 -0.000000298 0.000002085 -0.000000931 30 6 -0.000000143 0.000001280 -0.000001389 31 6 -0.000000491 0.000002058 -0.000001173 32 1 0.000000406 -0.000001438 -0.000001893 33 1 0.000000198 -0.000001462 0.000001587 34 1 0.000000494 -0.000002570 0.000001032 35 1 -0.000000274 0.000001992 -0.000002407 36 1 -0.000000153 0.000001480 -0.000002691 37 1 0.000000103 0.000000653 -0.000004028 38 1 -0.000000436 0.000001528 0.000001879 39 1 -0.000000674 0.000002925 0.000000834 40 1 0.000000321 -0.000001602 0.000000101 41 1 -0.000000785 0.000003493 0.000001016 42 1 0.000000405 -0.000003154 0.000003475 43 1 0.000000907 -0.000003738 -0.000002062 44 1 -0.000000626 0.000001068 0.000006238 45 1 0.000000651 -0.000002375 -0.000002412 46 1 -0.000000359 0.000001940 -0.000000792 47 1 0.000000319 -0.000000978 -0.000002207 48 1 -0.000000680 0.000003351 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000060 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 96 DE= 3.05D-11 DEPred=-6.80D-12 R=-4.48D+00 Trust test=-4.48D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00093 0.00262 0.00272 0.00454 0.00615 Eigenvalues --- 0.00859 0.00945 0.01323 0.01490 0.01504 Eigenvalues --- 0.01588 0.01843 0.01966 0.02093 0.02111 Eigenvalues --- 0.02148 0.02154 0.02187 0.02189 0.02197 Eigenvalues --- 0.02200 0.02211 0.02215 0.02235 0.02242 Eigenvalues --- 0.02273 0.02278 0.02286 0.02310 0.02485 Eigenvalues --- 0.02500 0.02563 0.02778 0.02895 0.04065 Eigenvalues --- 0.04893 0.05168 0.05303 0.05635 0.05702 Eigenvalues --- 0.05723 0.05834 0.06732 0.07090 0.07339 Eigenvalues --- 0.07812 0.08458 0.08845 0.09265 0.12347 Eigenvalues --- 0.14383 0.15021 0.15165 0.15922 0.15979 Eigenvalues --- 0.15992 0.16000 0.16005 0.16008 0.16016 Eigenvalues --- 0.16023 0.16047 0.16096 0.16286 0.17267 Eigenvalues --- 0.17584 0.20026 0.20361 0.21253 0.21979 Eigenvalues --- 0.22494 0.22757 0.22997 0.23657 0.24091 Eigenvalues --- 0.24263 0.24476 0.24911 0.24986 0.25154 Eigenvalues --- 0.25415 0.25967 0.26364 0.26880 0.27958 Eigenvalues --- 0.28486 0.28983 0.29834 0.31035 0.31618 Eigenvalues --- 0.32540 0.33715 0.34070 0.34209 0.34562 Eigenvalues --- 0.34577 0.34617 0.34931 0.35037 0.35239 Eigenvalues --- 0.35458 0.35484 0.35537 0.35614 0.35676 Eigenvalues --- 0.35704 0.35743 0.35942 0.36204 0.36515 Eigenvalues --- 0.37068 0.40095 0.40995 0.42097 0.42602 Eigenvalues --- 0.43046 0.43500 0.44312 0.45954 0.46280 Eigenvalues --- 0.46600 0.46896 0.47294 0.47516 0.47731 Eigenvalues --- 0.48316 0.49512 0.49988 0.50614 0.52299 Eigenvalues --- 0.52943 0.53357 0.55304 0.56526 0.60615 Eigenvalues --- 0.63478 0.65984 1.29979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.03351635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24190 0.75810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.791000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550217 2.613104 2 9 0 -3.555640 -0.925056 1.740157 3 9 0 -6.938567 -0.986900 -1.491875 4 8 0 -0.783426 0.307283 -1.221402 5 7 0 -2.204359 2.004698 0.784785 6 7 0 1.569344 -1.036722 0.238604 7 7 0 -1.995111 2.742736 -0.324940 8 7 0 -3.830421 3.466180 0.764862 9 7 0 8.697230 0.779559 -1.731505 10 6 0 -1.506737 -0.179290 -0.116404 11 6 0 -0.867492 -1.537581 0.291257 12 6 0 -1.388222 0.834170 1.047345 13 6 0 -2.976246 -0.397452 -0.489808 14 6 0 -0.783594 -2.491031 -0.903363 15 6 0 0.498882 -1.349173 0.899713 16 6 0 -3.934664 -0.764744 0.452946 17 6 0 -3.420153 -0.237135 -1.803065 18 6 0 2.669323 -0.932463 1.066499 19 6 0 -5.270033 -0.968941 0.152488 20 6 0 -4.751856 -0.432990 -2.158332 21 6 0 -3.307298 2.438472 1.413076 22 6 0 2.416518 -1.173440 2.389558 23 6 0 -5.651663 -0.795629 -1.169326 24 6 0 3.974133 -0.574150 0.479259 25 6 0 -2.994024 3.608055 -0.292395 26 6 0 5.158275 -0.666233 1.223034 27 6 0 4.034633 -0.132330 -0.848736 28 6 0 6.375584 -0.316920 0.660469 29 6 0 5.247482 0.217993 -1.422704 30 6 0 6.421310 0.127356 -0.666629 31 6 0 7.682000 0.488608 -1.256376 32 1 0 -1.519271 -1.969135 1.058039 33 1 0 -0.343974 1.144543 1.132544 34 1 0 -1.719494 0.407362 1.993876 35 1 0 -0.125530 -2.073269 -1.665987 36 1 0 -1.773744 -2.651105 -1.336024 37 1 0 -0.383473 -3.455175 -0.582692 38 1 0 -1.026875 1.242024 -1.341406 39 1 0 -2.694948 0.040101 -2.559032 40 1 0 -5.980308 -1.249794 0.919842 41 1 0 -5.093313 -0.309556 -3.178872 42 1 0 -3.675423 1.985372 2.323102 43 1 0 3.095855 -1.143139 3.228501 44 1 0 -3.115518 4.364842 -1.053981 45 1 0 5.135485 -1.024459 2.246406 46 1 0 3.117848 -0.065207 -1.422367 47 1 0 7.289722 -0.391382 1.238461 48 1 0 5.291193 0.562078 -2.449928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531029 4.239654 6.295540 0.000000 5 N 4.975608 3.364841 6.045293 2.987483 0.000000 6 N 2.561240 5.341591 8.682257 3.077905 4.877436 7 N 5.885749 4.489163 6.301562 2.864133 1.349064 8 N 7.045232 4.506624 5.880762 4.817474 2.186414 9 N 9.345177 12.848773 15.737088 9.506108 11.255101 10 C 3.802552 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387200 3.818183 12 C 3.569853 2.876207 6.369478 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826786 14 C 3.953185 4.138202 6.363368 2.816329 5.007993 15 C 1.744521 4.162376 7.820907 2.981156 4.309196 16 C 5.225498 1.351396 3.585403 3.725988 3.282359 17 C 6.219728 3.611926 3.610847 2.754461 3.633310 18 C 2.534987 6.261313 9.942826 4.323533 5.697285 19 C 6.536942 2.337041 2.342702 4.862712 4.317487 20 C 7.373944 4.107466 2.352166 4.144186 4.592820 21 C 5.820450 3.388507 5.775640 4.225207 1.341412 22 C 1.715252 6.012494 10.130051 5.046901 5.833383 23 C 7.480775 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642675 11.096970 5.128698 6.702057 25 C 7.009177 4.999578 6.173474 4.079815 2.086778 26 C 4.698377 8.733082 12.401900 6.498216 7.844380 27 C 4.972930 8.058724 11.025199 4.852405 6.794136 28 C 6.073655 10.008235 13.503632 7.428492 8.889364 29 C 6.290337 9.423651 12.245665 6.034927 7.974663 30 C 6.755901 10.316963 13.431638 7.228303 8.946126 31 C 8.189584 11.715896 14.696719 8.467440 10.208083 32 H 2.789338 2.387925 6.069235 3.304451 4.041703 33 H 3.266264 3.868751 7.410754 2.536766 2.078903 34 H 3.217813 2.282793 6.429085 3.350262 2.061184 35 H 4.400581 4.968487 6.901303 2.509484 5.192073 36 H 4.818517 3.951872 5.428560 3.121847 5.134176 37 H 3.891697 4.675443 7.063161 3.837187 5.915727 38 H 5.159564 4.537281 6.319719 0.973349 2.547317 39 H 6.419038 4.489471 4.494647 2.348309 3.909147 40 H 6.954446 2.580191 2.608400 5.832409 4.986758 41 H 8.326221 5.190388 2.590311 4.773605 5.423320 42 H 5.678127 2.970651 5.834086 4.872693 2.128573 43 H 2.451377 6.819466 11.090355 6.078995 6.631206 44 H 7.964973 5.998662 6.591555 4.682998 3.127547 45 H 4.424012 8.706425 12.639576 6.988043 8.073750 46 H 4.904938 7.434806 10.098803 3.924165 6.122247 47 H 6.774502 10.870069 14.500123 8.468458 9.802275 48 H 7.116495 9.901255 12.364636 6.202838 8.290224 6 7 8 9 10 6 N 0.000000 7 N 5.225632 0.000000 8 N 7.050570 2.253753 0.000000 9 N 7.614917 10.961689 13.053421 0.000000 10 C 3.213020 2.969888 4.411983 10.375398 0.000000 11 C 2.488334 4.469042 5.834455 10.047119 1.555562 12 C 3.591866 2.427778 3.601612 10.461421 1.547727 13 C 4.647756 3.294023 4.151080 11.798186 1.531822 14 C 2.992561 5.403209 6.895977 10.063229 2.546839 15 C 1.296372 4.946059 6.476779 8.869482 2.534488 16 C 5.514891 4.082816 4.243686 12.912065 2.561590 17 C 5.450031 3.618734 4.525165 12.160171 2.551339 18 C 1.380665 6.099191 7.854025 6.862616 4.405225 19 C 6.840256 4.972887 4.702956 14.201800 3.854640 20 C 6.787294 4.587614 4.959600 13.510379 3.842477 21 C 6.102295 2.198889 1.322884 12.519947 3.526189 22 C 2.315815 6.493643 7.949210 7.761746 4.760263 23 C 7.360933 5.157848 5.022054 14.446037 4.320756 24 C 2.460670 6.876070 8.793003 5.387731 5.527266 25 C 6.533012 1.321992 1.355537 12.114323 4.072712 26 C 3.739891 8.073922 9.903707 4.831544 6.815687 27 C 2.842162 6.700610 8.798411 4.832249 5.589749 28 C 4.878117 8.966664 10.885094 3.509109 7.921708 29 C 4.226458 7.748197 9.886581 3.508771 6.890844 30 C 5.071104 8.820040 10.876346 2.595985 7.953032 31 C 6.475042 9.979737 12.061807 1.158054 9.283239 32 H 3.328725 4.933638 5.913545 10.941378 2.140798 33 H 3.036088 2.721164 4.204819 9.491014 2.159727 34 H 3.997851 3.302551 3.914442 11.069107 2.200615 35 H 2.752180 5.337382 7.093711 9.272756 2.809999 36 H 4.032608 5.492251 6.787107 11.025750 2.769230 37 H 3.215111 6.409205 7.848726 10.085232 3.494362 38 H 3.798614 2.054950 4.152482 9.742908 1.936758 39 H 5.212534 3.575637 4.906688 11.446105 2.725144 40 H 7.583319 5.776814 5.185214 15.052509 4.715148 41 H 7.523226 5.201949 5.603938 13.908994 4.717967 42 H 6.402013 3.226326 2.155210 13.075792 3.916651 43 H 3.358726 7.324268 8.676902 7.724883 5.770723 44 H 7.266059 2.101914 2.151016 12.363426 4.910842 45 H 4.092527 8.464572 10.136482 5.635981 7.100443 46 H 2.469925 5.935590 8.095252 5.651433 4.806801 47 H 5.842851 9.923459 11.779756 3.488965 8.902715 48 H 4.861741 7.896902 10.098145 3.487767 7.225429 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889627 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840428 4.494162 17 C 3.548720 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425498 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853836 5.829520 20 C 4.723228 4.816232 2.436807 4.643015 6.145021 21 C 4.797929 2.527923 3.431184 6.002914 5.394145 22 C 3.914102 4.506449 6.162370 4.777038 2.434717 23 C 5.056885 5.074131 2.788933 5.161708 6.512798 24 C 4.940130 5.573235 7.019835 5.312442 3.585361 25 C 5.598245 3.473894 4.010408 6.515991 6.180261 26 C 6.159328 6.718534 8.317241 6.569418 4.720263 27 C 5.225433 5.825513 7.025065 5.364864 4.127870 28 C 7.354488 7.858204 9.422651 7.643701 5.971466 29 C 6.588824 7.107277 8.299323 6.631922 5.513513 30 C 7.537652 8.026587 9.413859 7.669591 6.301485 31 C 8.921571 9.364587 10.722450 8.981601 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642581 34 H 2.721694 1.089874 2.897557 4.203640 3.033776 35 H 2.160619 4.172501 3.509749 1.090490 2.738070 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766533 3.750313 39 H 3.735347 3.917146 2.133605 3.577869 4.908518 40 H 5.159343 5.044444 3.426075 5.645404 6.479983 41 H 5.604231 5.735566 3.423561 5.339519 6.999165 42 H 4.942071 2.860788 3.752221 6.229843 5.529019 43 H 4.948849 5.364153 7.159069 5.825739 3.494276 44 H 6.457699 4.456991 4.797617 7.243173 7.037810 45 H 6.334165 6.888469 8.583716 6.863481 4.839123 46 H 4.581193 5.216611 6.173980 4.623336 3.728218 47 H 8.291630 8.766141 10.410430 8.612454 6.866413 48 H 7.060600 7.544505 8.550632 6.972544 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402356 4.185113 6.870467 4.129392 4.804893 22 C 6.652444 7.247171 1.368381 8.008082 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745841 1.475048 9.258361 9.117000 25 C 4.534502 4.153216 7.384876 5.130988 4.785576 26 C 9.126022 9.106636 2.508039 10.487484 10.473716 27 C 8.099631 7.516353 2.484433 9.395700 8.888634 28 C 10.322056 10.101081 3.778905 11.674913 11.479505 29 C 9.423143 8.687906 3.763852 10.700849 10.047471 30 C 10.454448 9.913563 4.266656 11.771165 11.286221 31 C 11.808453 11.139272 5.704570 13.109711 12.500546 32 H 2.766011 3.846958 4.314984 3.986054 4.811900 33 H 4.123140 4.470986 3.660365 5.449164 5.722578 34 H 2.941984 4.210033 4.681547 4.229805 5.209821 35 H 4.551002 3.774217 4.071747 5.567073 4.933134 36 H 3.380584 2.959061 5.335420 4.155645 3.803337 37 H 4.574049 4.589827 4.289928 5.531755 5.540668 38 H 3.962582 2.851109 4.918158 5.012433 4.165156 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335840 4.693608 7.095676 3.997790 5.204848 43 H 7.568030 8.282261 2.213722 8.915172 9.545095 44 H 5.408741 4.672486 8.125409 5.877649 5.188100 45 H 9.249408 9.498265 2.735434 10.614254 10.840252 46 H 7.331035 6.551332 2.673530 8.582159 7.912594 47 H 11.258032 11.134456 4.655150 12.619841 12.511576 48 H 9.762355 8.771814 4.633909 10.984357 10.096436 21 22 23 24 25 21 C 0.000000 22 C 6.838237 0.000000 23 C 4.756496 8.826321 0.000000 24 C 7.935184 2.536642 9.768462 0.000000 25 C 2.091578 7.702566 5.217709 8.163425 0.000000 26 C 9.018937 3.022461 11.072258 1.401382 9.328774 27 C 8.101158 3.766796 9.714272 1.400870 7.981353 28 C 10.095386 4.404269 12.175056 2.421977 10.203084 29 C 9.282049 4.948109 10.949109 2.422059 8.982902 30 C 10.213337 5.202952 12.118634 2.791746 10.045089 31 C 11.475741 6.616687 13.395649 4.229677 11.164126 32 H 4.769705 4.230427 4.838898 5.697233 5.924831 33 H 3.245650 3.817517 6.102003 4.693265 3.888716 34 H 2.642699 4.445458 5.187965 5.972840 4.134719 35 H 6.321399 4.870231 5.693609 4.863813 6.510949 36 H 5.984408 5.798427 4.302190 6.375507 6.461837 37 H 6.875094 4.677664 5.930527 5.330739 7.535812 38 H 3.770807 5.622411 5.056709 5.623468 3.250877 39 H 4.680256 7.217223 3.372224 7.354262 4.237616 40 H 4.581655 8.524821 2.163075 9.987067 5.829761 41 H 5.641586 9.388891 2.141564 9.781131 5.299664 42 H 1.081186 6.862525 4.882269 8.274456 3.152496 43 H 7.558047 1.079927 9.796975 2.941675 8.488650 44 H 3.135929 8.551839 5.751156 8.775399 1.080509 45 H 9.163346 2.726806 11.317339 2.162018 9.695082 46 H 7.455913 4.031230 8.803514 2.146726 7.219741 47 H 10.969750 5.068014 13.169674 3.406306 11.139769 48 H 9.611332 5.890366 11.100874 3.406729 9.087230 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805468 6.152682 8.075681 7.531703 8.391816 33 H 5.793258 4.972732 6.892836 6.217086 7.073949 34 H 7.003607 6.440628 8.236070 7.761935 8.569095 35 H 6.184237 4.662842 7.124721 5.846223 6.978723 36 H 7.651234 6.349718 8.708959 7.585305 8.679104 37 H 6.461410 5.534595 7.555062 6.775355 7.690686 38 H 6.962318 5.267867 7.825229 6.357892 7.561300 39 H 8.745058 6.945653 9.631574 8.025277 9.311013 40 H 11.157979 10.231111 12.393773 11.563095 12.578297 41 H 11.162395 9.422332 12.094470 10.502118 11.793592 42 H 9.288453 8.601754 10.444503 9.837323 10.692742 43 H 2.915975 4.304289 4.246652 5.302441 5.276822 44 H 9.947470 8.449339 10.720973 9.341953 10.443056 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399610 3.328943 0.000000 34 H 9.947806 2.561956 1.782522 0.000000 35 H 8.227303 3.061646 4.270106 4.699877 0.000000 36 H 9.963697 2.502274 4.748159 4.521659 1.777465 37 H 9.003285 2.488041 4.909277 4.831443 1.774747 38 H 8.741817 4.038728 2.568323 3.507205 3.450933 39 H 10.468005 4.301447 4.513824 4.670692 3.444673 40 H 13.943337 4.520774 6.127508 4.696195 6.453142 41 H 12.943790 5.786138 6.577152 6.217230 5.484376 42 H 12.001834 4.678408 3.636341 2.534593 6.707245 43 H 6.618871 5.166484 4.632380 5.207297 5.932830 44 H 11.473995 6.864976 4.778355 5.186518 7.124876 45 H 4.587330 6.825717 5.997477 7.007469 6.639661 46 H 4.600625 5.592873 4.469370 5.940868 3.822455 47 H 2.674411 8.950990 7.787400 9.076047 8.139443 48 H 2.673186 8.068165 6.702871 8.301872 6.074578 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801384 0.000000 39 H 3.096281 4.633118 2.389498 0.000000 40 H 4.974714 6.200473 5.988230 4.955803 0.000000 41 H 4.460772 6.230382 4.724363 2.501723 4.297704 42 H 6.205039 6.991432 4.582138 5.346087 4.212830 43 H 6.842649 5.654770 6.600753 8.272182 9.365789 44 H 7.148666 8.296918 3.767896 4.598418 6.605084 45 H 7.950927 6.661162 7.482246 9.248849 11.196937 46 H 5.533715 4.945320 4.346738 5.923824 9.469194 47 H 9.689208 8.460577 8.859431 10.691154 13.301582 48 H 7.840833 7.199078 6.450514 8.003925 11.903149 41 42 43 44 45 41 H 0.000000 42 H 6.127710 0.000000 43 H 10.431288 7.513822 0.000000 44 H 5.502439 4.168940 9.341234 0.000000 45 H 11.600562 9.311125 2.266867 10.393083 0.000000 46 H 8.400487 8.023836 4.774201 7.656101 4.295454 47 H 13.147589 11.272081 4.702544 11.668161 2.461194 48 H 10.446486 10.257085 6.322328 9.331799 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302440143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3343 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3373 2499. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000762 -0.000003158 -0.000001981 2 9 0.000000524 -0.000002422 -0.000000106 3 9 -0.000000298 0.000001282 0.000000671 4 8 -0.000000324 0.000001396 0.000000662 5 7 0.000000045 -0.000001153 0.000003132 6 7 0.000000163 -0.000000199 -0.000001551 7 7 -0.000000287 0.000000306 0.000003902 8 7 -0.000000038 -0.000001302 0.000005322 9 7 -0.000000505 0.000002750 -0.000001156 10 6 -0.000000001 0.000000031 0.000000253 11 6 0.000000224 -0.000000462 -0.000001540 12 6 0.000000223 -0.000001447 0.000001461 13 6 -0.000000049 0.000000368 0.000000379 14 6 -0.000000045 0.000001040 -0.000002731 15 6 0.000000318 -0.000001075 -0.000001663 16 6 0.000000133 -0.000000878 0.000000229 17 6 -0.000000479 0.000001919 0.000000623 18 6 0.000000353 -0.000001120 -0.000001733 19 6 0.000000076 -0.000000606 0.000000232 20 6 -0.000000539 0.000002249 0.000000801 21 6 0.000000073 -0.000001949 0.000003950 22 6 0.000000695 -0.000002754 -0.000001966 23 6 -0.000000214 0.000000989 0.000000562 24 6 0.000000153 -0.000000315 -0.000001599 25 6 -0.000000312 0.000000076 0.000005278 26 6 0.000000338 -0.000001133 -0.000002045 27 6 -0.000000191 0.000001325 -0.000001057 28 6 0.000000186 -0.000000357 -0.000001910 29 6 -0.000000391 0.000002117 -0.000000968 30 6 -0.000000191 0.000001273 -0.000001374 31 6 -0.000000360 0.000002092 -0.000001248 32 1 0.000000402 -0.000001445 -0.000001899 33 1 0.000000216 -0.000001430 0.000001596 34 1 0.000000459 -0.000002591 0.000001062 35 1 -0.000000271 0.000002003 -0.000002399 36 1 -0.000000151 0.000001479 -0.000002686 37 1 0.000000106 0.000000663 -0.000004020 38 1 -0.000000443 0.000001544 0.000001899 39 1 -0.000000649 0.000002907 0.000000844 40 1 0.000000332 -0.000001594 0.000000105 41 1 -0.000000777 0.000003480 0.000001036 42 1 0.000000445 -0.000003141 0.000003464 43 1 0.000000908 -0.000003734 -0.000002073 44 1 -0.000000602 0.000001023 0.000006243 45 1 0.000000653 -0.000002392 -0.000002452 46 1 -0.000000356 0.000001960 -0.000000774 47 1 0.000000347 -0.000000993 -0.000002227 48 1 -0.000000667 0.000003378 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000018 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 97 DE= -7.32D-11 DEPred=-1.79D-11 R= 4.09D+00 Trust test= 4.09D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00254 0.00350 0.00459 0.00581 Eigenvalues --- 0.00858 0.00931 0.01294 0.01475 0.01495 Eigenvalues --- 0.01587 0.01843 0.01962 0.02093 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02188 0.02196 Eigenvalues --- 0.02200 0.02211 0.02214 0.02235 0.02241 Eigenvalues --- 0.02272 0.02278 0.02286 0.02308 0.02461 Eigenvalues --- 0.02500 0.02552 0.02776 0.02883 0.04069 Eigenvalues --- 0.04883 0.05131 0.05292 0.05635 0.05695 Eigenvalues --- 0.05722 0.05828 0.06721 0.07008 0.07099 Eigenvalues --- 0.07776 0.08441 0.08812 0.09248 0.12166 Eigenvalues --- 0.14018 0.14955 0.15119 0.15929 0.15981 Eigenvalues --- 0.15993 0.16000 0.16004 0.16008 0.16017 Eigenvalues --- 0.16023 0.16046 0.16096 0.16282 0.17265 Eigenvalues --- 0.17545 0.19722 0.20364 0.20935 0.21982 Eigenvalues --- 0.22453 0.22767 0.23006 0.23670 0.24068 Eigenvalues --- 0.24262 0.24484 0.24910 0.24982 0.25123 Eigenvalues --- 0.25435 0.25959 0.26356 0.26892 0.27934 Eigenvalues --- 0.28342 0.28991 0.29774 0.31092 0.31385 Eigenvalues --- 0.32556 0.33650 0.34076 0.34234 0.34554 Eigenvalues --- 0.34577 0.34638 0.34920 0.35035 0.35205 Eigenvalues --- 0.35449 0.35483 0.35523 0.35614 0.35668 Eigenvalues --- 0.35699 0.35745 0.35941 0.36202 0.36540 Eigenvalues --- 0.37008 0.40084 0.40879 0.42083 0.42478 Eigenvalues --- 0.42873 0.43433 0.44246 0.45902 0.46132 Eigenvalues --- 0.46594 0.46797 0.47282 0.47513 0.47691 Eigenvalues --- 0.48275 0.49392 0.49840 0.50556 0.52322 Eigenvalues --- 0.52936 0.53314 0.55279 0.56519 0.60485 Eigenvalues --- 0.63463 0.65977 1.30012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-5.01186931D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77203 0.22797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 0.00000 2.64409 R50 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0.00000 1.92501 A55 2.13965 0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 -0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 -0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 -0.00000 0.00000 2.10960 A59 2.25230 -0.00000 -0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 -0.00000 0.00000 0.00000 2.13466 A63 2.11788 0.00000 -0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 0.00000 -0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 -0.00000 -0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 -0.00000 0.00000 -0.00000 2.09992 A71 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 0.00000 -0.00000 0.00000 0.00000 2.10574 A73 2.07700 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3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.607064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550214 2.613108 2 9 0 -3.555641 -0.925058 1.740157 3 9 0 -6.938564 -0.986899 -1.491878 4 8 0 -0.783424 0.307283 -1.221398 5 7 0 -2.204360 2.004699 0.784784 6 7 0 1.569345 -1.036721 0.238607 7 7 0 -1.995106 2.742739 -0.324938 8 7 0 -3.830430 3.466172 0.764847 9 7 0 8.697228 0.779559 -1.731510 10 6 0 -1.506736 -0.179290 -0.116400 11 6 0 -0.867492 -1.537579 0.291262 12 6 0 -1.388224 0.834172 1.047349 13 6 0 -2.976244 -0.397451 -0.489806 14 6 0 -0.783594 -2.491032 -0.903356 15 6 0 0.498883 -1.349171 0.899717 16 6 0 -3.934664 -0.764744 0.452946 17 6 0 -3.420150 -0.237134 -1.803064 18 6 0 2.669325 -0.932462 1.066501 19 6 0 -5.270033 -0.968942 0.152487 20 6 0 -4.751852 -0.432988 -2.158332 21 6 0 -3.307308 2.438466 1.413066 22 6 0 2.416521 -1.173438 2.389560 23 6 0 -5.651661 -0.795628 -1.169327 24 6 0 3.974134 -0.574150 0.479259 25 6 0 -2.994024 3.608053 -0.292402 26 6 0 5.158278 -0.666246 1.223028 27 6 0 4.034631 -0.132317 -0.848732 28 6 0 6.375587 -0.316933 0.660462 29 6 0 5.247479 0.218005 -1.422702 30 6 0 6.421310 0.127356 -0.666632 31 6 0 7.681999 0.488608 -1.256380 32 1 0 -1.519270 -1.969132 1.058045 33 1 0 -0.343976 1.144545 1.132549 34 1 0 -1.719498 0.407364 1.993879 35 1 0 -0.125532 -2.073271 -1.665982 36 1 0 -1.773746 -2.651107 -1.336016 37 1 0 -0.383474 -3.455175 -0.582684 38 1 0 -1.026871 1.242024 -1.341401 39 1 0 -2.694945 0.040103 -2.559030 40 1 0 -5.980308 -1.249795 0.919839 41 1 0 -5.093309 -0.309553 -3.178872 42 1 0 -3.675439 1.985364 2.323088 43 1 0 3.095858 -1.143137 3.228502 44 1 0 -3.115515 4.364840 -1.053988 45 1 0 5.135490 -1.024482 2.246397 46 1 0 3.117844 -0.065185 -1.422359 47 1 0 7.289727 -0.391405 1.238450 48 1 0 5.291188 0.562100 -2.449923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531028 4.239654 6.295540 0.000000 5 N 4.975611 3.364844 6.045290 2.987482 0.000000 6 N 2.561240 5.341592 8.682256 3.077902 4.877438 7 N 5.885749 4.489167 6.301566 2.864134 1.349064 8 N 7.045237 4.506622 5.880744 4.817468 2.186414 9 N 9.345177 12.848774 15.737083 9.506104 11.255103 10 C 3.802553 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114583 6.351437 2.387200 3.818183 12 C 3.569855 2.876207 6.369477 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826785 14 C 3.953185 4.138198 6.363366 2.816330 5.007993 15 C 1.744521 4.162377 7.820907 2.981154 4.309197 16 C 5.225501 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261316 9.942826 4.323531 5.697288 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373947 4.107466 2.352166 4.144186 4.592817 21 C 5.820456 3.388503 5.775625 4.225202 1.341412 22 C 1.715252 6.012498 10.130053 5.046899 5.833387 23 C 7.480778 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642677 11.096969 5.128695 6.702060 25 C 7.009179 4.999580 6.173469 4.079812 2.086778 26 C 4.698377 8.733086 12.401900 6.498215 7.844389 27 C 4.972929 8.058723 11.025196 4.852399 6.794132 28 C 6.073655 10.008239 13.503631 7.428491 8.889371 29 C 6.290337 9.423651 12.245661 6.034922 7.974658 30 C 6.755900 10.316965 13.431635 7.228300 8.946128 31 C 8.189583 11.715898 14.696716 8.467437 10.208085 32 H 2.789338 2.387923 6.069237 3.304451 4.041702 33 H 3.266265 3.868751 7.410753 2.536767 2.078903 34 H 3.217818 2.282793 6.429084 3.350262 2.061184 35 H 4.400581 4.968484 6.901299 2.509484 5.192073 36 H 4.818516 3.951865 5.428557 3.121850 5.134175 37 H 3.891696 4.675439 7.063160 3.837187 5.915727 38 H 5.159562 4.537282 6.319720 0.973349 2.547316 39 H 6.419039 4.489471 4.494647 2.348309 3.909144 40 H 6.954450 2.580191 2.608400 5.832409 4.986758 41 H 8.326223 5.190388 2.590311 4.773605 5.423317 42 H 5.678136 2.970642 5.834063 4.872688 2.128573 43 H 2.451377 6.819470 11.090358 6.078993 6.631210 44 H 7.964975 5.998665 6.591552 4.682995 3.127547 45 H 4.424012 8.706431 12.639577 6.988043 8.073764 46 H 4.904938 7.434803 10.098798 3.924157 6.122235 47 H 6.774502 10.870074 14.500123 8.468458 9.802286 48 H 7.116494 9.901252 12.364630 6.202831 8.290215 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050571 2.253753 0.000000 9 N 7.614917 10.961685 13.053425 0.000000 10 C 3.213019 2.969890 4.411977 10.375397 0.000000 11 C 2.488334 4.469043 5.834451 10.047119 1.555562 12 C 3.591868 2.427778 3.601611 10.461424 1.547727 13 C 4.647755 3.294027 4.151070 11.798183 1.531822 14 C 2.992561 5.403211 6.895969 10.063230 2.546838 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514891 4.082821 4.243678 12.912065 2.561590 17 C 5.450029 3.618737 4.525149 12.160166 2.551340 18 C 1.380665 6.099190 7.854030 6.862616 4.405225 19 C 6.840255 4.972892 4.702944 14.201798 3.854640 20 C 6.787293 4.587617 4.959582 13.510374 3.842477 21 C 6.102297 2.198889 1.322884 12.519953 3.526184 22 C 2.315815 6.493642 7.949218 7.761746 4.760264 23 C 7.360933 5.157852 5.022037 14.446033 4.320756 24 C 2.460670 6.876068 8.793008 5.387731 5.527266 25 C 6.533011 1.321992 1.355537 12.114321 4.072710 26 C 3.739890 8.073926 9.903720 4.831544 6.815689 27 C 2.842163 6.700600 8.798406 4.832249 5.589746 28 C 4.878117 8.966666 10.885107 3.509109 7.921709 29 C 4.226459 7.748187 9.886576 3.508771 6.890841 30 C 5.071104 8.820036 10.876350 2.595985 7.953031 31 C 6.475041 9.979732 12.061811 1.158054 9.283238 32 H 3.328725 4.933640 5.913541 10.941378 2.140798 33 H 3.036091 2.721162 4.204821 9.491018 2.159728 34 H 3.997856 3.302552 3.914442 11.069112 2.200615 35 H 2.752181 5.337383 7.093704 9.272757 2.809999 36 H 4.032608 5.492254 6.787097 11.025750 2.769230 37 H 3.215111 6.409207 7.848720 10.085233 3.494362 38 H 3.798611 2.054951 4.152477 9.742903 1.936758 39 H 5.212532 3.575638 4.906673 11.446099 2.725144 40 H 7.583320 5.776819 5.185204 15.052508 4.715148 41 H 7.523224 5.201951 5.603918 13.908988 4.717967 42 H 6.402017 3.226326 2.155210 13.075803 3.916644 43 H 3.358726 7.324267 8.676912 7.724883 5.770723 44 H 7.266056 2.101914 2.151016 12.363421 4.910841 45 H 4.092526 8.464580 10.136503 5.635981 7.100446 46 H 2.469927 5.935573 8.095237 5.651433 4.806796 47 H 5.842850 9.923465 11.779775 3.488965 8.902717 48 H 4.861742 7.896887 10.098133 3.487767 7.225425 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840425 4.494163 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425502 5.880542 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853833 5.829521 20 C 4.723229 4.816231 2.436807 4.643014 6.145021 21 C 4.797925 2.527923 3.431174 6.002907 5.394146 22 C 3.914102 4.506452 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161706 6.512799 24 C 4.940130 5.573238 7.019834 5.312442 3.585361 25 C 5.598244 3.473894 4.010405 6.515988 6.180260 26 C 6.159327 6.718542 8.317241 6.569414 4.720262 27 C 5.225433 5.825511 7.025061 5.364868 4.127871 28 C 7.354487 7.858211 9.422651 7.643697 5.971466 29 C 6.588825 7.107275 8.299319 6.631926 5.513513 30 C 7.537652 8.026589 9.413857 7.669592 6.301485 31 C 8.921571 9.364590 10.722448 8.981601 7.721615 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897556 4.203640 3.033780 35 H 2.160619 4.172502 3.509746 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750311 39 H 3.735349 3.917145 2.133605 3.577871 4.908518 40 H 5.159343 5.044443 3.426075 5.645400 6.479985 41 H 5.604232 5.735565 3.423560 5.339519 6.999165 42 H 4.942066 2.860788 3.752207 6.229833 5.529021 43 H 4.948849 5.364157 7.159071 5.825738 3.494276 44 H 6.457698 4.456991 4.797616 7.243171 7.037809 45 H 6.334163 6.888480 8.583718 6.863474 4.839121 46 H 4.581195 5.216603 6.173975 4.623345 3.728219 47 H 8.291628 8.766150 10.410431 8.612449 6.866412 48 H 7.060601 7.544500 8.550627 6.972551 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767539 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402346 4.185099 6.870474 4.129379 4.804877 22 C 6.652446 7.247171 1.368380 8.008085 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745839 1.475048 9.258362 9.116998 25 C 4.534501 4.153209 7.384877 5.130986 4.785569 26 C 9.126024 9.106635 2.508039 10.487485 10.473714 27 C 8.099629 7.516349 2.484433 9.395698 8.888630 28 C 10.322057 10.101079 3.778905 11.674914 11.479503 29 C 9.423141 8.687901 3.763852 10.700846 10.047466 30 C 10.454448 9.913560 4.266656 11.771164 11.286217 31 C 11.808452 11.139268 5.704570 13.109710 12.500541 32 H 2.766012 3.846961 4.314984 3.986056 4.811903 33 H 4.123140 4.470985 3.660369 5.449164 5.722577 34 H 2.941984 4.210032 4.681552 4.229804 5.209820 35 H 4.550998 3.774215 4.071748 5.567069 4.933131 36 H 3.380579 2.959062 5.335419 4.155640 3.803337 37 H 4.574046 4.589828 4.289927 5.531753 5.540669 38 H 3.962583 2.851110 4.918155 5.012434 4.165157 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335824 4.693591 7.095685 3.997769 5.204827 43 H 7.568033 8.282262 2.213722 8.915175 9.545096 44 H 5.408742 4.672482 8.125408 5.877649 5.188095 45 H 9.249412 9.498265 2.735433 10.614257 10.840252 46 H 7.331031 6.551326 2.673530 8.582155 7.912588 47 H 11.258034 11.134454 4.655150 12.619843 12.511574 48 H 9.762351 8.771808 4.633909 10.984353 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756481 8.826323 0.000000 24 C 7.935191 2.536642 9.768461 0.000000 25 C 2.091578 7.702569 5.217704 8.163425 0.000000 26 C 9.018952 3.022461 11.072258 1.401382 9.328782 27 C 8.101156 3.766796 9.714268 1.400870 7.981344 28 C 10.095400 4.404269 12.175055 2.421977 10.203091 29 C 9.282048 4.948108 10.949105 2.422059 8.982893 30 C 10.213343 5.202952 12.118631 2.791746 10.045088 31 C 11.475747 6.616687 13.395646 4.229677 11.164124 32 H 4.769701 4.230427 4.838900 5.697232 5.924829 33 H 3.245653 3.817520 6.102002 4.693269 3.888716 34 H 2.642699 4.445464 5.187964 5.972846 4.134719 35 H 6.321393 4.870231 5.693605 4.863813 6.510945 36 H 5.984398 5.798426 4.302187 6.375507 6.461833 37 H 6.875088 4.677663 5.930526 5.330739 7.535809 38 H 3.770803 5.622408 5.056710 5.623464 3.250874 39 H 4.680243 7.217222 3.372224 7.354258 4.237607 40 H 4.581645 8.524825 2.163075 9.987068 5.829760 41 H 5.641569 9.388891 2.141564 9.781128 5.299655 42 H 1.081186 6.862537 4.882247 8.274466 3.152496 43 H 7.558058 1.079927 9.796977 2.941674 8.488653 44 H 3.135929 8.551840 5.751154 8.775397 1.080509 45 H 9.163368 2.726808 11.317340 2.162018 9.695095 46 H 7.455903 4.031229 8.803510 2.146726 7.219723 47 H 10.969768 5.068014 13.169674 3.406306 11.139780 48 H 9.611325 5.890365 11.100869 3.406729 9.087214 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805467 6.152683 8.075680 7.531704 8.391816 33 H 5.793267 4.972730 6.892844 6.217085 7.073953 34 H 7.003617 6.440628 8.236080 7.761936 8.569100 35 H 6.184234 4.662848 7.124718 5.846227 6.978724 36 H 7.651231 6.349723 8.708956 7.585309 8.679105 37 H 6.461404 5.534601 7.555057 6.775361 7.690686 38 H 6.962317 5.267859 7.825227 6.357884 7.561295 39 H 8.745056 6.945648 9.631570 8.025271 9.311008 40 H 11.157982 10.231109 12.393775 11.563094 12.578297 41 H 11.162392 9.422327 12.094467 10.502112 11.793587 42 H 9.288472 8.601755 10.444521 9.837325 10.692752 43 H 2.915977 4.304287 4.246652 5.302440 5.276821 44 H 9.947476 8.449328 10.720977 9.341941 10.443052 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399614 3.328942 0.000000 34 H 9.947811 2.561955 1.782522 0.000000 35 H 8.227304 3.061646 4.270109 4.699878 0.000000 36 H 9.963697 2.502274 4.748160 4.521657 1.777465 37 H 9.003285 2.488041 4.909278 4.831444 1.774747 38 H 8.741812 4.038729 2.568322 3.507204 3.450934 39 H 10.468000 4.301450 4.513823 4.670691 3.444672 40 H 13.943336 4.520775 6.127508 4.696194 6.453138 41 H 12.943784 5.786141 6.577152 6.217228 5.484373 42 H 12.001845 4.678401 3.636345 2.534594 6.707237 43 H 6.618870 5.166484 4.632382 5.207303 5.932830 44 H 11.473990 6.864976 4.778355 5.186518 7.124872 45 H 4.587330 6.825715 5.997490 7.007483 6.639655 46 H 4.600625 5.592875 4.469362 5.940864 3.822466 47 H 2.674411 8.950989 7.787411 9.076059 8.139438 48 H 2.673186 8.068167 6.702866 8.301869 6.074586 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801384 0.000000 39 H 3.096285 4.633121 2.389499 0.000000 40 H 4.974709 6.200470 5.988231 4.955803 0.000000 41 H 4.460773 6.230384 4.724364 2.501723 4.297704 42 H 6.205025 6.991424 4.582133 5.346072 4.212811 43 H 6.842648 5.654769 6.600750 8.272181 9.365794 44 H 7.148664 8.296916 3.767893 4.598411 6.605086 45 H 7.950920 6.661151 7.482248 9.248848 11.196941 46 H 5.533723 4.945332 4.346724 5.923817 9.469190 47 H 9.689203 8.460569 8.859431 10.691151 13.301585 48 H 7.840840 7.199088 6.450503 8.003918 11.903146 41 42 43 44 45 41 H 0.000000 42 H 6.127688 0.000000 43 H 10.431288 7.513838 0.000000 44 H 5.502432 4.168940 9.341236 0.000000 45 H 11.600561 9.311151 2.266872 10.393095 0.000000 46 H 8.400481 8.023828 4.774199 7.656081 4.295454 47 H 13.147586 11.272104 4.702546 11.668170 2.461195 48 H 10.446479 10.257081 6.322326 9.331780 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304983133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 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 3.55D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000764 -0.000003159 -0.000002017 2 9 0.000000481 -0.000002401 -0.000000145 3 9 -0.000000319 0.000001275 0.000000665 4 8 -0.000000370 0.000001423 0.000000692 5 7 0.000000008 -0.000001105 0.000003045 6 7 0.000000124 -0.000000224 -0.000001555 7 7 -0.000000310 0.000000054 0.000004003 8 7 -0.000000090 -0.000001148 0.000005347 9 7 -0.000000519 0.000002744 -0.000001140 10 6 0.000000003 -0.000000025 0.000000316 11 6 0.000000170 -0.000000431 -0.000001547 12 6 0.000000178 -0.000001336 0.000001479 13 6 -0.000000171 0.000000344 0.000000337 14 6 -0.000000048 0.000000987 -0.000002769 15 6 0.000000323 -0.000001075 -0.000001653 16 6 0.000000217 -0.000000884 0.000000159 17 6 -0.000000412 0.000001938 0.000000753 18 6 0.000000313 -0.000001109 -0.000001732 19 6 0.000000141 -0.000000600 0.000000285 20 6 -0.000000509 0.000002259 0.000000783 21 6 0.000000330 -0.000002069 0.000003926 22 6 0.000000734 -0.000002762 -0.000001894 23 6 -0.000000256 0.000000980 0.000000560 24 6 0.000000185 -0.000000305 -0.000001616 25 6 -0.000000374 0.000000138 0.000005306 26 6 0.000000350 -0.000001121 -0.000002013 27 6 -0.000000247 0.000001299 -0.000001076 28 6 0.000000166 -0.000000369 -0.000001776 29 6 -0.000000457 0.000002094 -0.000000998 30 6 -0.000000213 0.000001273 -0.000001367 31 6 -0.000000204 0.000002132 -0.000001337 32 1 0.000000438 -0.000001420 -0.000001941 33 1 0.000000179 -0.000001429 0.000001599 34 1 0.000000484 -0.000002592 0.000001012 35 1 -0.000000268 0.000002009 -0.000002389 36 1 -0.000000128 0.000001475 -0.000002678 37 1 0.000000113 0.000000663 -0.000004022 38 1 -0.000000420 0.000001544 0.000001873 39 1 -0.000000652 0.000002892 0.000000847 40 1 0.000000322 -0.000001598 0.000000101 41 1 -0.000000799 0.000003476 0.000001014 42 1 0.000000428 -0.000003116 0.000003469 43 1 0.000000913 -0.000003730 -0.000002088 44 1 -0.000000601 0.000001041 0.000006219 45 1 0.000000643 -0.000002361 -0.000002463 46 1 -0.000000350 0.000001931 -0.000000766 47 1 0.000000361 -0.000000964 -0.000002232 48 1 -0.000000652 0.000003358 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000043 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 98 DE= 7.28D-12 DEPred=-1.61D-12 R=-4.53D+00 Trust test=-4.53D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00088 0.00264 0.00393 0.00470 0.00566 Eigenvalues --- 0.00857 0.00940 0.01331 0.01483 0.01495 Eigenvalues --- 0.01586 0.01843 0.01958 0.02093 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02189 0.02195 Eigenvalues --- 0.02200 0.02211 0.02215 0.02235 0.02241 Eigenvalues --- 0.02272 0.02277 0.02286 0.02308 0.02470 Eigenvalues --- 0.02500 0.02559 0.02775 0.02861 0.04073 Eigenvalues --- 0.04884 0.05114 0.05292 0.05636 0.05694 Eigenvalues --- 0.05722 0.05826 0.06737 0.07038 0.07097 Eigenvalues --- 0.07795 0.08473 0.08815 0.09257 0.12200 Eigenvalues --- 0.14289 0.15024 0.15075 0.15922 0.15980 Eigenvalues --- 0.15993 0.16000 0.16004 0.16008 0.16017 Eigenvalues --- 0.16023 0.16047 0.16094 0.16297 0.17251 Eigenvalues --- 0.17607 0.20036 0.20380 0.21070 0.21984 Eigenvalues --- 0.22477 0.22757 0.22981 0.23666 0.24105 Eigenvalues --- 0.24265 0.24515 0.24909 0.24984 0.25108 Eigenvalues --- 0.25456 0.25962 0.26380 0.26932 0.27955 Eigenvalues --- 0.28447 0.29024 0.29845 0.31006 0.31561 Eigenvalues --- 0.32540 0.33655 0.34083 0.34239 0.34561 Eigenvalues --- 0.34577 0.34634 0.34939 0.35039 0.35222 Eigenvalues --- 0.35459 0.35483 0.35537 0.35615 0.35676 Eigenvalues --- 0.35705 0.35745 0.35939 0.36208 0.36539 Eigenvalues --- 0.37100 0.40128 0.41066 0.42072 0.42596 Eigenvalues --- 0.42970 0.43472 0.44265 0.45936 0.46222 Eigenvalues --- 0.46604 0.46835 0.47295 0.47511 0.47708 Eigenvalues --- 0.48299 0.49517 0.50067 0.50626 0.52324 Eigenvalues --- 0.52940 0.53365 0.55290 0.56512 0.60501 Eigenvalues --- 0.63497 0.66040 1.29965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.24616617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.83520062D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 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2.10960 A59 2.25230 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 -0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10575 A73 2.07700 0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.784510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550221 2.613099 2 9 0 -3.555642 -0.925067 1.740150 3 9 0 -6.938563 -0.986886 -1.491887 4 8 0 -0.783424 0.307297 -1.221394 5 7 0 -2.204360 2.004694 0.784807 6 7 0 1.569345 -1.036724 0.238600 7 7 0 -1.995112 2.742742 -0.324911 8 7 0 -3.830434 3.466163 0.764887 9 7 0 8.697232 0.779544 -1.731513 10 6 0 -1.506737 -0.179286 -0.116401 11 6 0 -0.867492 -1.537580 0.291248 12 6 0 -1.388223 0.834165 1.047357 13 6 0 -2.976244 -0.397445 -0.489809 14 6 0 -0.783591 -2.491020 -0.903379 15 6 0 0.498882 -1.349176 0.899707 16 6 0 -3.934664 -0.764744 0.452940 17 6 0 -3.420150 -0.237118 -1.803065 18 6 0 2.669324 -0.932464 1.066496 19 6 0 -5.270033 -0.968940 0.152478 20 6 0 -4.751852 -0.432970 -2.158336 21 6 0 -3.307308 2.438453 1.413095 22 6 0 2.416516 -1.173443 2.389555 23 6 0 -5.651661 -0.795617 -1.169335 24 6 0 3.974134 -0.574153 0.479257 25 6 0 -2.994032 3.608053 -0.292365 26 6 0 5.158266 -0.666160 1.223056 27 6 0 4.034644 -0.132410 -0.848764 28 6 0 6.375576 -0.316851 0.660489 29 6 0 5.247493 0.217908 -1.422734 30 6 0 6.421312 0.127346 -0.666636 31 6 0 7.682003 0.488595 -1.256384 32 1 0 -1.519271 -1.969141 1.058026 33 1 0 -0.343974 1.144538 1.132555 34 1 0 -1.719491 0.407349 1.993885 35 1 0 -0.125528 -2.073250 -1.666000 36 1 0 -1.773741 -2.651093 -1.336042 37 1 0 -0.383470 -3.455166 -0.582716 38 1 0 -1.026874 1.242038 -1.341391 39 1 0 -2.694944 0.040125 -2.559030 40 1 0 -5.980309 -1.249799 0.919828 41 1 0 -5.093308 -0.309527 -3.178876 42 1 0 -3.675433 1.985344 2.323116 43 1 0 3.095851 -1.143148 3.228499 44 1 0 -3.115527 4.364846 -1.053945 45 1 0 5.135470 -1.024320 2.246450 46 1 0 3.117866 -0.065344 -1.422413 47 1 0 7.289706 -0.391254 1.238500 48 1 0 5.291212 0.561932 -2.449979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531024 4.239653 6.295539 0.000000 5 N 4.975598 3.364839 6.045292 2.987483 0.000000 6 N 2.561240 5.341593 8.682257 3.077905 4.877440 7 N 5.885739 4.489160 6.301561 2.864134 1.349064 8 N 7.045223 4.506612 5.880744 4.817470 2.186414 9 N 9.345179 12.848777 15.737084 9.506107 11.255113 10 C 3.802548 2.863736 5.661177 1.407464 2.463457 11 C 2.834410 3.114585 6.351437 2.387200 3.818183 12 C 3.569844 2.876207 6.369480 2.406367 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826786 14 C 3.953189 4.138203 6.363368 2.816329 5.007994 15 C 1.744520 4.162377 7.820907 2.981154 4.309195 16 C 5.225498 1.351396 3.585403 3.725987 3.282358 17 C 6.219726 3.611926 3.610847 2.754460 3.633310 18 C 2.534988 6.261315 9.942826 4.323530 5.697284 19 C 6.536942 2.337041 2.342702 4.862712 4.317486 20 C 7.373943 4.107466 2.352166 4.144186 4.592821 21 C 5.820441 3.388495 5.775628 4.225204 1.341412 22 C 1.715252 6.012494 10.130050 5.046895 5.833375 23 C 7.480775 3.588197 1.340426 4.991879 4.852245 24 C 3.981018 7.642678 11.096969 5.128696 6.702060 25 C 7.009168 4.999570 6.173463 4.079813 2.086778 26 C 4.698377 8.733076 12.401898 6.498202 7.844348 27 C 4.972932 8.058736 11.025199 4.852419 6.794184 28 C 6.073655 10.008231 13.503628 7.428481 8.889338 29 C 6.290340 9.423663 12.245664 6.034939 7.974708 30 C 6.755902 10.316967 13.431635 7.228302 8.946135 31 C 8.189585 11.715900 14.696716 8.467440 10.208094 32 H 2.789340 2.387926 6.069235 3.304451 4.041702 33 H 3.266256 3.868753 7.410754 2.536762 2.078902 34 H 3.217801 2.282797 6.429091 3.350261 2.061184 35 H 4.400584 4.968488 6.901301 2.509483 5.192073 36 H 4.818520 3.951872 5.428560 3.121849 5.134177 37 H 3.891704 4.675445 7.063162 3.837186 5.915727 38 H 5.159558 4.537280 6.319716 0.973349 2.547319 39 H 6.419035 4.489471 4.494647 2.348310 3.909149 40 H 6.954448 2.580192 2.608399 5.832409 4.986757 41 H 8.326219 5.190388 2.590312 4.773605 5.423321 42 H 5.678118 2.970638 5.834074 4.872690 2.128573 43 H 2.451375 6.819465 11.090353 6.078989 6.631197 44 H 7.964964 5.998654 6.591543 4.682996 3.127547 45 H 4.424011 8.706413 12.639575 6.988022 8.073688 46 H 4.904941 7.434827 10.098804 3.924199 6.122334 47 H 6.774501 10.870060 14.500119 8.468440 9.802230 48 H 7.116498 9.901272 12.364635 6.202860 8.290296 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050574 2.253753 0.000000 9 N 7.614916 10.961702 13.053442 0.000000 10 C 3.213021 2.969889 4.411977 10.375400 0.000000 11 C 2.488333 4.469042 5.834450 10.047117 1.555562 12 C 3.591869 2.427778 3.601611 10.461429 1.547728 13 C 4.647757 3.294023 4.151068 11.798185 1.531822 14 C 2.992558 5.403210 6.895970 10.063221 2.546839 15 C 1.296372 4.946059 6.476778 8.869482 2.534487 16 C 5.514892 4.082815 4.243672 12.912067 2.561590 17 C 5.450030 3.618735 4.525153 12.160167 2.551339 18 C 1.380665 6.099190 7.854027 6.862617 4.405224 19 C 6.840256 4.972886 4.702939 14.201800 3.854640 20 C 6.787293 4.587615 4.959585 13.510375 3.842477 21 C 6.102298 2.198889 1.322884 12.519965 3.526184 22 C 2.315814 6.493635 7.949206 7.761749 4.760259 23 C 7.360933 5.157847 5.022037 14.446034 4.320756 24 C 2.460670 6.876073 8.793010 5.387732 5.527266 25 C 6.533016 1.321992 1.355538 12.114341 4.072708 26 C 3.739896 8.073886 9.903673 4.831544 6.815677 27 C 2.842155 6.700663 8.798468 4.832249 5.589763 28 C 4.878121 8.966635 10.885069 3.509109 7.921700 29 C 4.226453 7.748247 9.886638 3.508772 6.890856 30 C 5.071104 8.820049 10.876362 2.595985 7.953033 31 C 6.475041 9.979748 12.061826 1.158054 9.283241 32 H 3.328725 4.933638 5.913538 10.941377 2.140798 33 H 3.036091 2.721162 4.204822 9.491023 2.159726 34 H 3.997852 3.302552 3.914443 11.069112 2.200616 35 H 2.752178 5.337383 7.093704 9.272746 2.809999 36 H 4.032606 5.492253 6.787098 11.025740 2.769231 37 H 3.215106 6.409206 7.848719 10.085219 3.494362 38 H 3.798616 2.054953 4.152479 9.742912 1.936758 39 H 5.212533 3.575639 4.906679 11.446100 2.725145 40 H 7.583321 5.776812 5.185197 15.052510 4.715148 41 H 7.523224 5.201950 5.603923 13.908987 4.717967 42 H 6.402015 3.226325 2.155210 13.075810 3.916645 43 H 3.358726 7.324259 8.676898 7.724890 5.770719 44 H 7.266063 2.101914 2.151016 12.363445 4.910839 45 H 4.092537 8.464506 10.136415 5.635980 7.100427 46 H 2.469912 5.935689 8.095351 5.651433 4.806829 47 H 5.842856 9.923409 11.779707 3.488965 8.902702 48 H 4.861734 7.896985 10.098235 3.487767 7.225448 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889627 3.861742 2.489913 0.000000 16 C 3.167170 3.064997 1.393648 3.840429 4.494162 17 C 3.548720 3.660776 1.395492 3.583428 4.888810 18 C 3.670999 4.425497 5.880542 4.269909 2.216367 19 C 4.441281 4.372693 2.449614 4.853836 5.829521 20 C 4.723228 4.816233 2.436807 4.643014 6.145020 21 C 4.797925 2.527923 3.431175 6.002908 5.394143 22 C 3.914102 4.506442 6.162367 4.777040 2.434717 23 C 5.056885 5.074132 2.788933 5.161708 6.512798 24 C 4.940129 5.573236 7.019834 5.312439 3.585361 25 C 5.598243 3.473894 4.010401 6.515987 6.180260 26 C 6.159334 6.718509 8.317234 6.569437 4.720267 27 C 5.225425 5.825549 7.025073 5.364832 4.127867 28 C 7.354492 7.858185 9.422644 7.643714 5.971469 29 C 6.588817 7.107309 8.299329 6.631893 5.513510 30 C 7.537651 8.026593 9.413858 7.669584 6.301486 31 C 8.921570 9.364594 10.722450 8.981592 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189937 2.642581 34 H 2.721695 1.089874 2.897561 4.203641 3.033774 35 H 2.160619 4.172501 3.509748 1.090490 2.738070 36 H 2.170086 4.239839 2.690920 1.092345 3.443600 37 H 2.162227 4.697342 4.010084 1.092016 2.722374 38 H 3.227567 2.450112 2.685728 3.766532 3.750313 39 H 3.735347 3.917148 2.133605 3.577868 4.908517 40 H 5.159344 5.044445 3.426076 5.645405 6.479985 41 H 5.604230 5.735567 3.423560 5.339518 6.999164 42 H 4.942065 2.860787 3.752212 6.229836 5.529016 43 H 4.948849 5.364146 7.159066 5.825740 3.494276 44 H 6.457697 4.456991 4.797610 7.243169 7.037810 45 H 6.334177 6.888422 8.583705 6.863521 4.839131 46 H 4.581178 5.216677 6.173996 4.623275 3.728210 47 H 8.291636 8.766107 10.410419 8.612479 6.866417 48 H 7.060589 7.544556 8.550644 6.972498 6.151354 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767538 0.000000 19 C 1.383901 2.789585 7.991880 0.000000 20 C 2.756200 1.392123 8.106965 2.428094 0.000000 21 C 3.402344 4.185105 6.870468 4.129379 4.804882 22 C 6.652443 7.247167 1.368381 8.008081 8.521567 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911138 7.745839 1.475048 9.258362 9.116998 25 C 4.534493 4.153208 7.384876 5.130978 4.785566 26 C 9.126017 9.106630 2.508040 10.487480 10.473711 27 C 8.099639 7.516356 2.484433 9.395706 8.888634 28 C 10.322051 10.101074 3.778906 11.674909 11.479499 29 C 9.423151 8.687907 3.763852 10.700853 10.047470 30 C 10.454450 9.913560 4.266657 11.771165 11.286217 31 C 11.808455 11.139269 5.704571 13.109711 12.500541 32 H 2.766013 3.846959 4.314985 3.986055 4.811901 33 H 4.123141 4.470984 3.660364 5.449165 5.722576 34 H 2.941990 4.210037 4.681543 4.229810 5.209826 35 H 4.551002 3.774215 4.071747 5.567072 4.933131 36 H 3.380585 2.959061 5.335419 4.155645 3.803338 37 H 4.574050 4.589827 4.289927 5.531757 5.540669 38 H 3.962580 2.851107 4.918156 5.012431 4.165154 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335827 4.693600 7.095677 3.997775 5.204837 43 H 7.568029 8.282258 2.213723 8.915170 9.545092 44 H 5.408733 4.672478 8.125409 5.877638 5.188090 45 H 9.249400 9.498257 2.735435 10.614249 10.840248 46 H 7.331051 6.551340 2.673530 8.582169 7.912597 47 H 11.258024 11.134446 4.655151 12.619834 12.511569 48 H 9.762367 8.771819 4.633909 10.984364 10.096436 21 22 23 24 25 21 C 0.000000 22 C 6.838232 0.000000 23 C 4.756484 8.826320 0.000000 24 C 7.935190 2.536644 9.768461 0.000000 25 C 2.091578 7.702560 5.217699 8.163430 0.000000 26 C 9.018907 3.022458 11.072254 1.401382 9.328739 27 C 8.101209 3.766802 9.714273 1.400870 7.981411 28 C 10.095363 4.404267 12.175052 2.421977 10.203056 29 C 9.282099 4.948114 10.949110 2.422060 8.982959 30 C 10.213351 5.202955 12.118632 2.791747 10.045103 31 C 11.475757 6.616690 13.395647 4.229677 11.164142 32 H 4.769699 4.230428 4.838899 5.697233 5.924827 33 H 3.245653 3.817511 6.102003 4.693267 3.888716 34 H 2.642700 4.445449 5.187971 5.972840 4.134719 35 H 6.321393 4.870232 5.693608 4.863810 6.510945 36 H 5.984401 5.798428 4.302190 6.375504 6.461832 37 H 6.875088 4.677668 5.930528 5.330735 7.535808 38 H 3.770806 5.622405 5.056707 5.623468 3.250876 39 H 4.680250 7.217219 3.372223 7.354258 4.237610 40 H 4.581643 8.524823 2.163075 9.987069 5.829751 41 H 5.641576 9.388888 2.141564 9.781128 5.299655 42 H 1.081186 6.862520 4.882256 8.274461 3.152496 43 H 7.558042 1.079927 9.796973 2.941678 8.488643 44 H 3.135930 8.551832 5.751145 8.775404 1.080509 45 H 9.163284 2.726798 11.317335 2.162019 9.695013 46 H 7.456002 4.031238 8.803519 2.146725 7.219845 47 H 10.969705 5.068011 13.169668 3.406306 11.139716 48 H 9.611411 5.890372 11.100876 3.406729 9.087322 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805475 6.152674 8.075686 7.531696 8.391816 33 H 5.793226 4.972778 6.892812 6.217126 7.073956 34 H 7.003581 6.440657 8.236050 7.761962 8.569099 35 H 6.184256 4.662807 7.124734 5.846190 6.978715 36 H 7.651253 6.349688 8.708972 7.585276 8.679097 37 H 6.461440 5.534548 7.555083 6.775312 7.690675 38 H 6.962296 5.267899 7.825211 6.357920 7.561303 39 H 8.745051 6.945655 9.631566 8.025277 9.311008 40 H 11.157977 10.231118 12.393771 11.563101 12.578299 41 H 11.162390 9.422330 12.094464 10.502113 11.793586 42 H 9.288425 8.601801 10.444482 9.837369 10.692756 43 H 2.915969 4.304300 4.246650 5.302453 5.276828 44 H 9.947433 8.449400 10.720943 9.342013 10.443070 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399619 3.328944 0.000000 34 H 9.947811 2.561957 1.782522 0.000000 35 H 8.227294 3.061646 4.270104 4.699878 0.000000 36 H 9.963688 2.502274 4.748159 4.521661 1.777465 37 H 9.003273 2.488042 4.909276 4.831444 1.774747 38 H 8.741821 4.038728 2.568320 3.507206 3.450932 39 H 10.468000 4.301447 4.513822 4.670695 3.444670 40 H 13.943338 4.520776 6.127510 4.696201 6.453142 41 H 12.943783 5.786138 6.577151 6.217234 5.484373 42 H 12.001850 4.678401 3.636345 2.534594 6.707239 43 H 6.618878 5.166485 4.632373 5.207286 5.932832 44 H 11.474012 6.864973 4.778355 5.186518 7.124872 45 H 4.587329 6.825732 5.997417 7.007422 6.639700 46 H 4.600625 5.592859 4.469454 5.940923 3.822385 47 H 2.674411 8.950999 7.787359 9.076013 8.139468 48 H 2.673186 8.068154 6.702932 8.301915 6.074528 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801383 0.000000 39 H 3.096282 4.633118 2.389497 0.000000 40 H 4.974715 6.200476 5.988228 4.955803 0.000000 41 H 4.460772 6.230382 4.724361 2.501723 4.297704 42 H 6.205031 6.991425 4.582136 5.346081 4.212816 43 H 6.842650 5.654773 6.600747 8.272178 9.365790 44 H 7.148662 8.296914 3.767894 4.598412 6.605074 45 H 7.950965 6.661223 7.482210 9.248841 11.196933 46 H 5.533659 4.945234 4.346802 5.923832 9.469204 47 H 9.689232 8.460616 8.859402 10.691144 13.301578 48 H 7.840788 7.199011 6.450560 8.003928 11.903158 41 42 43 44 45 41 H 0.000000 42 H 6.127700 0.000000 43 H 10.431284 7.513818 0.000000 44 H 5.502428 4.168940 9.341228 0.000000 45 H 11.600560 9.311067 2.266845 10.393011 0.000000 46 H 8.400486 8.023916 4.774215 7.656210 4.295454 47 H 13.147583 11.272040 4.702538 11.668105 2.461193 48 H 10.446482 10.257156 6.322342 9.331899 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617342 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306416289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3357 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000676 -0.000003177 -0.000002009 2 9 0.000000510 -0.000002416 -0.000000134 3 9 -0.000000431 0.000001267 0.000000619 4 8 -0.000000334 0.000001383 0.000000543 5 7 -0.000000367 -0.000001188 0.000003009 6 7 0.000000033 -0.000000346 -0.000001434 7 7 -0.000000179 0.000000244 0.000003808 8 7 -0.000000103 -0.000001387 0.000005260 9 7 -0.000000598 0.000002704 -0.000001112 10 6 0.000000114 0.000000029 0.000000365 11 6 0.000000233 -0.000000413 -0.000001470 12 6 0.000000343 -0.000001367 0.000001371 13 6 -0.000000225 0.000000318 0.000000368 14 6 -0.000000062 0.000001004 -0.000002736 15 6 0.000000462 -0.000000936 -0.000001817 16 6 0.000000373 -0.000000836 0.000000296 17 6 -0.000000485 0.000001938 0.000000634 18 6 0.000000314 -0.000001041 -0.000001678 19 6 -0.000000140 -0.000000598 0.000000025 20 6 -0.000000528 0.000002238 0.000000735 21 6 0.000000389 -0.000001829 0.000004030 22 6 0.000000738 -0.000002759 -0.000001883 23 6 -0.000000027 0.000000986 0.000000779 24 6 0.000000221 -0.000000356 -0.000001589 25 6 -0.000000262 0.000000084 0.000005464 26 6 0.000000398 -0.000001100 -0.000002075 27 6 -0.000000207 0.000001375 -0.000001143 28 6 0.000000103 -0.000000357 -0.000001999 29 6 -0.000000314 0.000002099 -0.000000871 30 6 -0.000000152 0.000001261 -0.000001360 31 6 -0.000000320 0.000002145 -0.000001301 32 1 0.000000408 -0.000001494 -0.000001869 33 1 0.000000208 -0.000001405 0.000001678 34 1 0.000000384 -0.000002629 0.000001028 35 1 -0.000000282 0.000001999 -0.000002382 36 1 -0.000000167 0.000001478 -0.000002700 37 1 0.000000099 0.000000660 -0.000004038 38 1 -0.000000414 0.000001579 0.000001924 39 1 -0.000000640 0.000002907 0.000000869 40 1 0.000000388 -0.000001599 0.000000155 41 1 -0.000000783 0.000003482 0.000001039 42 1 0.000000355 -0.000003152 0.000003430 43 1 0.000000954 -0.000003722 -0.000002110 44 1 -0.000000623 0.000001012 0.000006250 45 1 0.000000636 -0.000002437 -0.000002417 46 1 -0.000000355 0.000001970 -0.000000781 47 1 0.000000345 -0.000001008 -0.000002209 48 1 -0.000000686 0.000003391 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000051 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 99 DE= 6.37D-11 DEPred=-1.78D-11 R=-3.57D+00 Trust test=-3.57D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00093 0.00263 0.00331 0.00466 0.00577 Eigenvalues --- 0.00853 0.00940 0.01328 0.01478 0.01497 Eigenvalues --- 0.01590 0.01844 0.01962 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02186 0.02188 0.02196 Eigenvalues --- 0.02200 0.02211 0.02215 0.02235 0.02241 Eigenvalues --- 0.02272 0.02277 0.02286 0.02308 0.02473 Eigenvalues --- 0.02500 0.02556 0.02775 0.02881 0.04070 Eigenvalues --- 0.04888 0.05128 0.05289 0.05635 0.05695 Eigenvalues --- 0.05720 0.05832 0.06729 0.07008 0.07152 Eigenvalues --- 0.07794 0.08453 0.08829 0.09259 0.12258 Eigenvalues --- 0.14291 0.15028 0.15100 0.15920 0.15981 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16016 Eigenvalues --- 0.16023 0.16048 0.16094 0.16291 0.17255 Eigenvalues --- 0.17578 0.20001 0.20394 0.21196 0.21980 Eigenvalues --- 0.22480 0.22749 0.22999 0.23672 0.24088 Eigenvalues --- 0.24262 0.24507 0.24906 0.24984 0.25114 Eigenvalues --- 0.25420 0.25962 0.26376 0.26926 0.27951 Eigenvalues --- 0.28462 0.29006 0.29851 0.30982 0.31549 Eigenvalues --- 0.32519 0.33698 0.34076 0.34236 0.34559 Eigenvalues --- 0.34576 0.34630 0.34938 0.35052 0.35207 Eigenvalues --- 0.35455 0.35484 0.35529 0.35615 0.35673 Eigenvalues --- 0.35702 0.35752 0.35939 0.36209 0.36542 Eigenvalues --- 0.37045 0.40100 0.40915 0.42081 0.42585 Eigenvalues --- 0.42990 0.43496 0.44306 0.45936 0.46208 Eigenvalues --- 0.46608 0.46862 0.47288 0.47508 0.47711 Eigenvalues --- 0.48292 0.49459 0.49934 0.50632 0.52315 Eigenvalues --- 0.52940 0.53364 0.55298 0.56522 0.60543 Eigenvalues --- 0.63439 0.65991 1.29987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.38369252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42702 0.57298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 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3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13413 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D124 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.217239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550217 2.613102 2 9 0 -3.555641 -0.925061 1.740154 3 9 0 -6.938566 -0.986896 -1.491879 4 8 0 -0.783426 0.307286 -1.221400 5 7 0 -2.204360 2.004696 0.784791 6 7 0 1.569345 -1.036724 0.238602 7 7 0 -1.995113 2.742737 -0.324932 8 7 0 -3.830420 3.466180 0.764874 9 7 0 8.697231 0.779555 -1.731506 10 6 0 -1.506737 -0.179290 -0.116404 11 6 0 -0.867492 -1.537581 0.291253 12 6 0 -1.388223 0.834168 1.047348 13 6 0 -2.976246 -0.397450 -0.489809 14 6 0 -0.783593 -2.491028 -0.903369 15 6 0 0.498882 -1.349174 0.899711 16 6 0 -3.934664 -0.764745 0.452944 17 6 0 -3.420153 -0.237131 -1.803066 18 6 0 2.669323 -0.932463 1.066498 19 6 0 -5.270034 -0.968942 0.152485 20 6 0 -4.751855 -0.432984 -2.158334 21 6 0 -3.307298 2.438469 1.413085 22 6 0 2.416517 -1.173440 2.389557 23 6 0 -5.651663 -0.795626 -1.169329 24 6 0 3.974133 -0.574151 0.479258 25 6 0 -2.994025 3.608057 -0.292384 26 6 0 5.158272 -0.666208 1.223041 27 6 0 4.034637 -0.132356 -0.848746 28 6 0 6.375581 -0.316897 0.660477 29 6 0 5.247486 0.217965 -1.422714 30 6 0 6.421311 0.127354 -0.666631 31 6 0 7.682001 0.488604 -1.256378 32 1 0 -1.519271 -1.969138 1.058034 33 1 0 -0.343975 1.144540 1.132548 34 1 0 -1.719495 0.407357 1.993877 35 1 0 -0.125529 -2.073263 -1.665992 36 1 0 -1.773743 -2.651102 -1.336031 37 1 0 -0.383472 -3.455173 -0.582701 38 1 0 -1.026875 1.242028 -1.341402 39 1 0 -2.694947 0.040108 -2.559032 40 1 0 -5.980308 -1.249797 0.919837 41 1 0 -5.093313 -0.309547 -3.178873 42 1 0 -3.675421 1.985368 2.323111 43 1 0 3.095853 -1.143140 3.228500 44 1 0 -3.115520 4.364846 -1.053968 45 1 0 5.135479 -1.024412 2.246421 46 1 0 3.117854 -0.065253 -1.422383 47 1 0 7.289717 -0.391339 1.238475 48 1 0 5.291200 0.562029 -2.449945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531027 4.239654 6.295540 0.000000 5 N 4.975604 3.364841 6.045292 2.987483 0.000000 6 N 2.561240 5.341592 8.682258 3.077905 4.877438 7 N 5.885745 4.489162 6.301560 2.864133 1.349064 8 N 7.045227 4.506626 5.880765 4.817475 2.186414 9 N 9.345178 12.848775 15.737088 9.506109 11.255106 10 C 3.802550 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387200 3.818183 12 C 3.569849 2.876207 6.369478 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826786 14 C 3.953187 4.138202 6.363368 2.816329 5.007994 15 C 1.744520 4.162376 7.820907 2.981155 4.309196 16 C 5.225497 1.351396 3.585403 3.725988 3.282359 17 C 6.219727 3.611926 3.610847 2.754461 3.633310 18 C 2.534987 6.261314 9.942826 4.323533 5.697284 19 C 6.536941 2.337041 2.342702 4.862712 4.317487 20 C 7.373943 4.107466 2.352166 4.144186 4.592820 21 C 5.820445 3.388508 5.775643 4.225208 1.341412 22 C 1.715252 6.012494 10.130050 5.046900 5.833380 23 C 7.480774 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642676 11.096970 5.128698 6.702058 25 C 7.009173 4.999578 6.173475 4.079816 2.086778 26 C 4.698377 8.733080 12.401900 6.498212 7.844370 27 C 4.972930 8.058728 11.025200 4.852410 6.794153 28 C 6.073655 10.008234 13.503631 7.428489 8.889355 29 C 6.290338 9.423656 12.245666 6.034932 7.974678 30 C 6.755901 10.316965 13.431638 7.228304 8.946130 31 C 8.189584 11.715898 14.696720 8.467441 10.208087 32 H 2.789338 2.387925 6.069235 3.304451 4.041703 33 H 3.266260 3.868751 7.410754 2.536766 2.078903 34 H 3.217809 2.282793 6.429085 3.350262 2.061184 35 H 4.400582 4.968487 6.901303 2.509483 5.192073 36 H 4.818518 3.951872 5.428560 3.121847 5.134176 37 H 3.891700 4.675444 7.063161 3.837186 5.915727 38 H 5.159561 4.537281 6.319718 0.973349 2.547318 39 H 6.419037 4.489470 4.494647 2.348309 3.909147 40 H 6.954446 2.580191 2.608400 5.832409 4.986757 41 H 8.326220 5.190388 2.590311 4.773605 5.423320 42 H 5.678122 2.970654 5.834091 4.872695 2.128573 43 H 2.451377 6.819465 11.090354 6.078993 6.631202 44 H 7.964969 5.998662 6.591555 4.682999 3.127547 45 H 4.424011 8.706420 12.639576 6.988036 8.073729 46 H 4.904940 7.434814 10.098805 3.924178 6.122277 47 H 6.774501 10.870066 14.500123 8.468453 9.802260 48 H 7.116496 9.901261 12.364637 6.202846 8.290249 6 7 8 9 10 6 N 0.000000 7 N 5.225634 0.000000 8 N 7.050572 2.253753 0.000000 9 N 7.614917 10.961694 13.053425 0.000000 10 C 3.213021 2.969888 4.411984 10.375399 0.000000 11 C 2.488334 4.469042 5.834457 10.047119 1.555562 12 C 3.591867 2.427778 3.601612 10.461425 1.547727 13 C 4.647757 3.294022 4.151082 11.798187 1.531822 14 C 2.992560 5.403209 6.895979 10.063227 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514892 4.082815 4.243689 12.912067 2.561590 17 C 5.450031 3.618733 4.525168 12.160171 2.551339 18 C 1.380665 6.099191 7.854025 6.862616 4.405225 19 C 6.840256 4.972886 4.702958 14.201801 3.854640 20 C 6.787295 4.587613 4.959604 13.510379 3.842477 21 C 6.102296 2.198889 1.322884 12.519951 3.526190 22 C 2.315814 6.493640 7.949207 7.761747 4.760262 23 C 7.360934 5.157846 5.022057 14.446037 4.320756 24 C 2.460670 6.876072 8.793003 5.387731 5.527266 25 C 6.533014 1.321992 1.355537 12.114328 4.072712 26 C 3.739893 8.073911 9.903693 4.831544 6.815684 27 C 2.842160 6.700628 8.798429 4.832249 5.589754 28 C 4.878118 8.966655 10.885083 3.509109 7.921706 29 C 4.226457 7.748215 9.886598 3.508771 6.890848 30 C 5.071104 8.820044 10.876349 2.595985 7.953033 31 C 6.475042 9.979742 12.061810 1.158054 9.283240 32 H 3.328725 4.933638 5.913546 10.941378 2.140798 33 H 3.036090 2.721165 4.204818 9.491018 2.159727 34 H 3.997853 3.302551 3.914442 11.069110 2.200615 35 H 2.752179 5.337381 7.093713 9.272754 2.809999 36 H 4.032607 5.492251 6.787110 11.025748 2.769230 37 H 3.215110 6.409205 7.848728 10.085229 3.494362 38 H 3.798615 2.054951 4.152483 9.742910 1.936758 39 H 5.212534 3.575636 4.906692 11.446105 2.725144 40 H 7.583320 5.776812 5.185217 15.052510 4.715148 41 H 7.523226 5.201948 5.603942 13.908994 4.717967 42 H 6.402014 3.226326 2.155210 13.075795 3.916652 43 H 3.358726 7.324265 8.676897 7.724885 5.770721 44 H 7.266061 2.101914 2.151016 12.363432 4.910843 45 H 4.092530 8.464551 10.136457 5.635980 7.100438 46 H 2.469921 5.935624 8.095285 5.651433 4.806812 47 H 5.842852 9.923443 11.779736 3.488965 8.902711 48 H 4.861739 7.896931 10.098174 3.487767 7.225436 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889627 3.861743 2.489914 0.000000 16 C 3.167170 3.064996 1.393648 3.840428 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425498 5.880542 4.269910 2.216367 19 C 4.441281 4.372692 2.449614 4.853836 5.829521 20 C 4.723228 4.816232 2.436807 4.643015 6.145021 21 C 4.797930 2.527923 3.431187 6.002915 5.394145 22 C 3.914102 4.506446 6.162369 4.777039 2.434717 23 C 5.056885 5.074131 2.788933 5.161708 6.512798 24 C 4.940130 5.573236 7.019835 5.312442 3.585361 25 C 5.598246 3.473894 4.010409 6.515992 6.180261 26 C 6.159330 6.718526 8.317239 6.569425 4.720264 27 C 5.225430 5.825526 7.025068 5.364854 4.127869 28 C 7.354489 7.858198 9.422649 7.643706 5.971467 29 C 6.588823 7.107289 8.299326 6.631913 5.513512 30 C 7.537652 8.026589 9.413860 7.669590 6.301486 31 C 8.921571 9.364590 10.722451 8.981599 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642580 34 H 2.721694 1.089874 2.897557 4.203640 3.033776 35 H 2.160619 4.172501 3.509749 1.090490 2.738070 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766532 3.750313 39 H 3.735347 3.917146 2.133605 3.577869 4.908518 40 H 5.159344 5.044444 3.426075 5.645404 6.479984 41 H 5.604231 5.735566 3.423561 5.339519 6.999165 42 H 4.942073 2.860788 3.752224 6.229845 5.529019 43 H 4.948849 5.364150 7.159068 5.825740 3.494276 44 H 6.457700 4.456991 4.797618 7.243174 7.037811 45 H 6.334169 6.888454 8.583712 6.863494 4.839125 46 H 4.581189 5.216634 6.173986 4.623316 3.728215 47 H 8.291632 8.766130 10.410427 8.612463 6.866414 48 H 7.060597 7.544522 8.550637 6.972530 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402358 4.185116 6.870466 4.129394 4.804896 22 C 6.652443 7.247170 1.368381 8.008081 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745841 1.475048 9.258362 9.117000 25 C 4.534502 4.153217 7.384876 5.130988 4.785577 26 C 9.126020 9.106635 2.508039 10.487483 10.473715 27 C 8.099634 7.516355 2.484433 9.395703 8.888635 28 C 10.322054 10.101080 3.778905 11.674912 11.479504 29 C 9.423147 8.687908 3.763852 10.700851 10.047472 30 C 10.454449 9.913563 4.266656 11.771166 11.286221 31 C 11.808454 11.139272 5.704571 13.109712 12.500546 32 H 2.766012 3.846959 4.314984 3.986055 4.811901 33 H 4.123140 4.470986 3.660365 5.449164 5.722578 34 H 2.941984 4.210033 4.681547 4.229805 5.209821 35 H 4.551002 3.774217 4.071748 5.567074 4.933133 36 H 3.380584 2.959061 5.335420 4.155645 3.803337 37 H 4.574049 4.589827 4.289928 5.531756 5.540669 38 H 3.962581 2.851109 4.918157 5.012432 4.165155 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335844 4.693612 7.095675 3.997794 5.204852 43 H 7.568029 8.282260 2.213722 8.915171 9.545094 44 H 5.408741 4.672487 8.125408 5.877648 5.188101 45 H 9.249405 9.498263 2.735434 10.614252 10.840251 46 H 7.331041 6.551336 2.673530 8.582164 7.912596 47 H 11.258029 11.134453 4.655151 12.619839 12.511574 48 H 9.762360 8.771817 4.633909 10.984360 10.096437 21 22 23 24 25 21 C 0.000000 22 C 6.838233 0.000000 23 C 4.756499 8.826320 0.000000 24 C 7.935185 2.536643 9.768462 0.000000 25 C 2.091578 7.702563 5.217710 8.163426 0.000000 26 C 9.018925 3.022460 11.072257 1.401382 9.328761 27 C 8.101174 3.766798 9.714273 1.400870 7.981373 28 C 10.095376 4.404268 12.175055 2.421977 10.203074 29 C 9.282065 4.948111 10.949110 2.422059 8.982921 30 C 10.213339 5.202953 12.118634 2.791746 10.045093 31 C 11.475744 6.616688 13.395650 4.229677 11.164130 32 H 4.769707 4.230427 4.838899 5.697233 5.924831 33 H 3.245649 3.817514 6.102003 4.693266 3.888716 34 H 2.642699 4.445455 5.187965 5.972842 4.134719 35 H 6.321400 4.870232 5.693609 4.863812 6.510949 36 H 5.984410 5.798428 4.302190 6.375507 6.461838 37 H 6.875095 4.677666 5.930527 5.330738 7.535813 38 H 3.770809 5.622409 5.056709 5.623468 3.250878 39 H 4.680259 7.217222 3.372224 7.354261 4.237617 40 H 4.581658 8.524821 2.163075 9.987068 5.829761 41 H 5.641589 9.388890 2.141564 9.781131 5.299665 42 H 1.081186 6.862521 4.882274 8.274456 3.152496 43 H 7.558042 1.079927 9.796974 2.941676 8.488646 44 H 3.135930 8.551835 5.751156 8.775400 1.080509 45 H 9.163323 2.726803 11.317338 2.162019 9.695057 46 H 7.455943 4.031233 8.803517 2.146726 7.219776 47 H 10.969732 5.068012 13.169672 3.406306 11.139750 48 H 9.611358 5.890368 11.100877 3.406729 9.087261 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805470 6.152679 8.075682 7.531701 8.391816 33 H 5.793247 4.972748 6.892828 6.217100 7.073952 34 H 7.003600 6.440639 8.236065 7.761945 8.569097 35 H 6.184244 4.662831 7.124726 5.846213 6.978721 36 H 7.651241 6.349709 8.708964 7.585296 8.679103 37 H 6.461420 5.534580 7.555069 6.775341 7.690684 38 H 6.962311 5.267878 7.825223 6.357902 7.561302 39 H 8.745056 6.945655 9.631572 8.025279 9.311013 40 H 11.157978 10.231114 12.393772 11.563098 12.578298 41 H 11.162394 9.422333 12.094469 10.502118 11.793591 42 H 9.288441 8.601769 10.444493 9.837337 10.692744 43 H 2.915973 4.304292 4.246650 5.302445 5.276824 44 H 9.947457 8.449360 10.720962 9.341973 10.443060 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399614 3.328943 0.000000 34 H 9.947809 2.561956 1.782522 0.000000 35 H 8.227301 3.061646 4.270106 4.699877 0.000000 36 H 9.963695 2.502274 4.748159 4.521659 1.777465 37 H 9.003282 2.488041 4.909277 4.831443 1.774747 38 H 8.741819 4.038728 2.568323 3.507205 3.450933 39 H 10.468005 4.301447 4.513824 4.670692 3.444672 40 H 13.943338 4.520775 6.127508 4.696195 6.453143 41 H 12.943790 5.786139 6.577152 6.217230 5.484376 42 H 12.001837 4.678410 3.636340 2.534593 6.707247 43 H 6.618873 5.166484 4.632376 5.207294 5.932831 44 H 11.474000 6.864977 4.778355 5.186518 7.124876 45 H 4.587330 6.825721 5.997457 7.007455 6.639674 46 H 4.600625 5.592869 4.469400 5.940888 3.822432 47 H 2.674412 8.950993 7.787386 9.076037 8.139451 48 H 2.673186 8.068162 6.702893 8.301887 6.074562 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801384 0.000000 39 H 3.096281 4.633118 2.389498 0.000000 40 H 4.974715 6.200474 5.988230 4.955803 0.000000 41 H 4.460772 6.230382 4.724363 2.501723 4.297704 42 H 6.205042 6.991434 4.582140 5.346090 4.212835 43 H 6.842650 5.654772 6.600751 8.272180 9.365789 44 H 7.148667 8.296919 3.767897 4.598419 6.605084 45 H 7.950939 6.661183 7.482235 9.248847 11.196935 46 H 5.533697 4.945292 4.346760 5.923828 9.469198 47 H 9.689216 8.460591 8.859421 10.691151 13.301581 48 H 7.840819 7.199057 6.450530 8.003928 11.903153 41 42 43 44 45 41 H 0.000000 42 H 6.127714 0.000000 43 H 10.431287 7.513817 0.000000 44 H 5.502440 4.168940 9.341230 0.000000 45 H 11.600562 9.311103 2.266859 10.393058 0.000000 46 H 8.400488 8.023862 4.774206 7.656138 4.295454 47 H 13.147588 11.272064 4.702542 11.668141 2.461194 48 H 10.446487 10.257107 6.322333 9.331833 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617342 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301597223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1447 732. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000822 -0.000003159 -0.000001912 2 9 0.000000527 -0.000002426 -0.000000088 3 9 -0.000000309 0.000001279 0.000000665 4 8 -0.000000311 0.000001386 0.000000681 5 7 0.000000085 -0.000001235 0.000003193 6 7 0.000000220 -0.000000171 -0.000001607 7 7 -0.000000216 0.000000379 0.000003860 8 7 -0.000000005 -0.000001357 0.000005276 9 7 -0.000000529 0.000002735 -0.000001150 10 6 -0.000000046 0.000000038 0.000000224 11 6 0.000000160 -0.000000471 -0.000001612 12 6 0.000000232 -0.000001471 0.000001454 13 6 -0.000000066 0.000000366 0.000000385 14 6 -0.000000047 0.000001050 -0.000002737 15 6 0.000000336 -0.000001071 -0.000001662 16 6 0.000000129 -0.000000862 0.000000161 17 6 -0.000000446 0.000001919 0.000000672 18 6 0.000000296 -0.000001146 -0.000001675 19 6 0.000000104 -0.000000607 0.000000258 20 6 -0.000000520 0.000002256 0.000000788 21 6 -0.000000009 -0.000001856 0.000003926 22 6 0.000000675 -0.000002750 -0.000001963 23 6 -0.000000224 0.000000979 0.000000588 24 6 0.000000168 -0.000000305 -0.000001602 25 6 -0.000000403 0.000000087 0.000005325 26 6 0.000000340 -0.000001133 -0.000002017 27 6 -0.000000223 0.000001313 -0.000001061 28 6 0.000000191 -0.000000354 -0.000001888 29 6 -0.000000387 0.000002113 -0.000000992 30 6 -0.000000207 0.000001266 -0.000001367 31 6 -0.000000293 0.000002117 -0.000001276 32 1 0.000000401 -0.000001448 -0.000001881 33 1 0.000000233 -0.000001421 0.000001593 34 1 0.000000459 -0.000002590 0.000001069 35 1 -0.000000274 0.000002000 -0.000002389 36 1 -0.000000141 0.000001482 -0.000002676 37 1 0.000000110 0.000000659 -0.000004012 38 1 -0.000000446 0.000001549 0.000001899 39 1 -0.000000660 0.000002907 0.000000841 40 1 0.000000331 -0.000001597 0.000000100 41 1 -0.000000786 0.000003481 0.000001026 42 1 0.000000450 -0.000003158 0.000003460 43 1 0.000000883 -0.000003737 -0.000002106 44 1 -0.000000586 0.000001008 0.000006246 45 1 0.000000650 -0.000002371 -0.000002455 46 1 -0.000000355 0.000001940 -0.000000777 47 1 0.000000349 -0.000000973 -0.000002221 48 1 -0.000000661 0.000003358 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000028 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 100 DE= -3.18D-11 DEPred=-2.22D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00079 0.00258 0.00348 0.00464 0.00583 Eigenvalues --- 0.00854 0.00942 0.01339 0.01484 0.01494 Eigenvalues --- 0.01585 0.01844 0.01961 0.02093 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02189 0.02196 Eigenvalues --- 0.02199 0.02211 0.02214 0.02235 0.02242 Eigenvalues --- 0.02273 0.02278 0.02286 0.02309 0.02481 Eigenvalues --- 0.02500 0.02563 0.02773 0.02875 0.04071 Eigenvalues --- 0.04886 0.05139 0.05298 0.05636 0.05699 Eigenvalues --- 0.05724 0.05827 0.06736 0.07067 0.07239 Eigenvalues --- 0.07801 0.08464 0.08852 0.09263 0.12302 Eigenvalues --- 0.14356 0.15030 0.15147 0.15920 0.15981 Eigenvalues --- 0.15993 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16047 0.16094 0.16290 0.17259 Eigenvalues --- 0.17613 0.20034 0.20363 0.21184 0.21983 Eigenvalues --- 0.22492 0.22753 0.23026 0.23680 0.24098 Eigenvalues --- 0.24267 0.24503 0.24908 0.24980 0.25110 Eigenvalues --- 0.25417 0.25966 0.26386 0.26916 0.27967 Eigenvalues --- 0.28494 0.28991 0.29840 0.31052 0.31557 Eigenvalues --- 0.32538 0.33696 0.34077 0.34256 0.34562 Eigenvalues --- 0.34576 0.34649 0.34934 0.35061 0.35242 Eigenvalues --- 0.35461 0.35484 0.35542 0.35616 0.35677 Eigenvalues --- 0.35705 0.35754 0.35941 0.36211 0.36567 Eigenvalues --- 0.37072 0.40118 0.41052 0.42066 0.42618 Eigenvalues --- 0.43012 0.43477 0.44277 0.45951 0.46235 Eigenvalues --- 0.46639 0.46862 0.47301 0.47523 0.47703 Eigenvalues --- 0.48294 0.49504 0.50081 0.50705 0.52355 Eigenvalues --- 0.52944 0.53361 0.55288 0.56531 0.60557 Eigenvalues --- 0.63393 0.66025 1.30028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.36523012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66443 0.33557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 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2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 0.00000 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0.00000 1.92501 A55 2.13965 -0.00000 -0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 -0.00000 0.00000 -0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 0.00000 2.25230 A60 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 -0.00000 0.00000 0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 0.00000 2.11788 A64 2.08544 -0.00000 -0.00000 0.00000 0.00000 2.08544 A65 2.07987 0.00000 -0.00000 0.00000 -0.00000 2.07987 A66 2.00085 0.00000 -0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 -0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 -0.00000 0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 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-0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13413 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.173269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550212 2.613104 2 9 0 -3.555643 -0.925068 1.740152 3 9 0 -6.938562 -0.986893 -1.491888 4 8 0 -0.783423 0.307294 -1.221392 5 7 0 -2.204365 2.004696 0.784799 6 7 0 1.569346 -1.036722 0.238603 7 7 0 -1.995111 2.742743 -0.324919 8 7 0 -3.830438 3.466166 0.764870 9 7 0 8.697233 0.779543 -1.731516 10 6 0 -1.506737 -0.179286 -0.116399 11 6 0 -0.867491 -1.537578 0.291256 12 6 0 -1.388227 0.834168 1.047356 13 6 0 -2.976244 -0.397447 -0.489808 14 6 0 -0.783592 -2.491024 -0.903367 15 6 0 0.498884 -1.349171 0.899713 16 6 0 -3.934664 -0.764747 0.452941 17 6 0 -3.420149 -0.237123 -1.803065 18 6 0 2.669326 -0.932461 1.066498 19 6 0 -5.270032 -0.968944 0.152479 20 6 0 -4.751850 -0.432976 -2.158336 21 6 0 -3.307315 2.438457 1.413082 22 6 0 2.416519 -1.173436 2.389557 23 6 0 -5.651659 -0.795623 -1.169335 24 6 0 3.974136 -0.574152 0.479257 25 6 0 -2.994031 3.608054 -0.292378 26 6 0 5.158273 -0.666197 1.223043 27 6 0 4.034640 -0.132372 -0.848752 28 6 0 6.375582 -0.316888 0.660476 29 6 0 5.247489 0.217945 -1.422723 30 6 0 6.421313 0.127347 -0.666637 31 6 0 7.682004 0.488595 -1.256386 32 1 0 -1.519269 -1.969136 1.058037 33 1 0 -0.343979 1.144543 1.132559 34 1 0 -1.719501 0.407355 1.993884 35 1 0 -0.125530 -2.073257 -1.665991 36 1 0 -1.773743 -2.651098 -1.336027 37 1 0 -0.383470 -3.455168 -0.582701 38 1 0 -1.026872 1.242035 -1.341391 39 1 0 -2.694942 0.040120 -2.559029 40 1 0 -5.980308 -1.249803 0.919829 41 1 0 -5.093306 -0.309535 -3.178876 42 1 0 -3.675445 1.985349 2.323101 43 1 0 3.095856 -1.143137 3.228500 44 1 0 -3.115523 4.364846 -1.053959 45 1 0 5.135480 -1.024388 2.246427 46 1 0 3.117859 -0.065278 -1.422392 47 1 0 7.289717 -0.391320 1.238477 48 1 0 5.291204 0.561998 -2.449958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531023 4.239654 6.295540 0.000000 5 N 4.975603 3.364843 6.045290 2.987483 0.000000 6 N 2.561240 5.341594 8.682257 3.077903 4.877443 7 N 5.885741 4.489167 6.301564 2.864135 1.349064 8 N 7.045229 4.506620 5.880742 4.817469 2.186414 9 N 9.345178 12.848780 15.737083 9.506107 11.255118 10 C 3.802549 2.863736 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569848 2.876207 6.369477 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826785 14 C 3.953188 4.138197 6.363365 2.816331 5.007993 15 C 1.744521 4.162378 7.820908 2.981153 4.309197 16 C 5.225500 1.351396 3.585403 3.725988 3.282358 17 C 6.219728 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261317 9.942827 4.323529 5.697289 19 C 6.536945 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592817 21 C 5.820448 3.388502 5.775624 4.225203 1.341412 22 C 1.715252 6.012498 10.130052 5.046895 5.833382 23 C 7.480777 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642680 11.096969 5.128695 6.702065 25 C 7.009171 4.999579 6.173467 4.079813 2.086778 26 C 4.698377 8.733083 12.401899 6.498207 7.844371 27 C 4.972931 8.058734 11.025198 4.852412 6.794169 28 C 6.073655 10.008238 13.503630 7.428485 8.889359 29 C 6.290338 9.423661 12.245663 6.034933 7.974695 30 C 6.755902 10.316969 13.431635 7.228302 8.946140 31 C 8.189585 11.715903 14.696716 8.467440 10.208099 32 H 2.789339 2.387923 6.069239 3.304451 4.041701 33 H 3.266256 3.868752 7.410753 2.536766 2.078903 34 H 3.217810 2.282794 6.429085 3.350262 2.061184 35 H 4.400584 4.968482 6.901297 2.509485 5.192073 36 H 4.818519 3.951863 5.428556 3.121851 5.134175 37 H 3.891702 4.675439 7.063160 3.837187 5.915727 38 H 5.159556 4.537282 6.319719 0.973349 2.547317 39 H 6.419036 4.489471 4.494647 2.348310 3.909144 40 H 6.954450 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423316 42 H 5.678128 2.970641 5.834064 4.872688 2.128573 43 H 2.451376 6.819470 11.090357 6.078988 6.631204 44 H 7.964966 5.998663 6.591549 4.682996 3.127547 45 H 4.424011 8.706423 12.639577 6.988030 8.073725 46 H 4.904940 7.434820 10.098802 3.924183 6.122299 47 H 6.774501 10.870069 14.500121 8.468448 9.802260 48 H 7.116496 9.901267 12.364632 6.202849 8.290271 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050576 2.253753 0.000000 9 N 7.614917 10.961701 13.053444 0.000000 10 C 3.213022 2.969890 4.411977 10.375401 0.000000 11 C 2.488334 4.469043 5.834451 10.047119 1.555562 12 C 3.591873 2.427778 3.601611 10.461435 1.547727 13 C 4.647757 3.294026 4.151069 11.798186 1.531822 14 C 2.992559 5.403212 6.895969 10.063224 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514892 4.082820 4.243676 12.912068 2.561590 17 C 5.450030 3.618736 4.525149 12.160167 2.551339 18 C 1.380665 6.099192 7.854032 6.862616 4.405226 19 C 6.840257 4.972891 4.702942 14.201801 3.854640 20 C 6.787293 4.587616 4.959581 13.510374 3.842477 21 C 6.102302 2.198889 1.322884 12.519970 3.526184 22 C 2.315814 6.493637 7.949213 7.761748 4.760261 23 C 7.360933 5.157850 5.022036 14.446034 4.320756 24 C 2.460670 6.876074 8.793015 5.387731 5.527267 25 C 6.533016 1.321992 1.355537 12.114340 4.072710 26 C 3.739894 8.073906 9.903699 4.831544 6.815683 27 C 2.842158 6.700641 8.798449 4.832249 5.589758 28 C 4.878119 8.966653 10.885093 3.509109 7.921706 29 C 4.226456 7.748228 9.886620 3.508771 6.890852 30 C 5.071104 8.820049 10.876365 2.595985 7.953034 31 C 6.475041 9.979748 12.061829 1.158054 9.283242 32 H 3.328725 4.933639 5.913540 10.941378 2.140798 33 H 3.036097 2.721162 4.204821 9.491031 2.159728 34 H 3.997860 3.302551 3.914442 11.069122 2.200615 35 H 2.752179 5.337384 7.093704 9.272751 2.809999 36 H 4.032607 5.492255 6.787096 11.025744 2.769230 37 H 3.215107 6.409207 7.848719 10.085223 3.494362 38 H 3.798613 2.054952 4.152478 9.742911 1.936758 39 H 5.212532 3.575637 4.906673 11.446099 2.725145 40 H 7.583321 5.776817 5.185202 15.052511 4.715148 41 H 7.523224 5.201950 5.603917 13.908986 4.717967 42 H 6.402021 3.226326 2.155210 13.075819 3.916644 43 H 3.358726 7.324261 8.676906 7.724887 5.770721 44 H 7.266062 2.101914 2.151016 12.363441 4.910841 45 H 4.092532 8.464539 10.136457 5.635980 7.100436 46 H 2.469919 5.935646 8.095309 5.651433 4.806818 47 H 5.842853 9.923436 11.779743 3.488965 8.902710 48 H 4.861738 7.896951 10.098201 3.487767 7.225441 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507547 2.889629 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840424 4.494163 17 C 3.548722 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425503 5.880543 4.269909 2.216367 19 C 4.441281 4.372692 2.449614 4.853832 5.829522 20 C 4.723229 4.816231 2.436807 4.643014 6.145021 21 C 4.797925 2.527923 3.431174 6.002907 5.394147 22 C 3.914102 4.506448 6.162370 4.777039 2.434717 23 C 5.056885 5.074130 2.788933 5.161705 6.512799 24 C 4.940130 5.573243 7.019835 5.312440 3.585361 25 C 5.598244 3.473894 4.010404 6.515988 6.180260 26 C 6.159331 6.718528 8.317238 6.569427 4.720265 27 C 5.225429 5.825540 7.025069 5.364847 4.127869 28 C 7.354490 7.858202 9.422648 7.643706 5.971468 29 C 6.588821 7.107303 8.299326 6.631906 5.513512 30 C 7.537652 8.026599 9.413859 7.669587 6.301485 31 C 8.921571 9.364600 10.722451 8.981595 7.721616 32 H 1.094993 2.806385 2.643635 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189940 2.642582 34 H 2.721695 1.089874 2.897557 4.203639 3.033780 35 H 2.160619 4.172503 3.509745 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685730 3.766534 3.750310 39 H 3.735349 3.917145 2.133605 3.577871 4.908518 40 H 5.159343 5.044444 3.426075 5.645399 6.479985 41 H 5.604232 5.735565 3.423560 5.339519 6.999165 42 H 4.942065 2.860788 3.752207 6.229833 5.529021 43 H 4.948849 5.364152 7.159069 5.825740 3.494276 44 H 6.457698 4.456991 4.797615 7.243171 7.037809 45 H 6.334171 6.888451 8.583711 6.863501 4.839127 46 H 4.581186 5.216653 6.173988 4.623305 3.728214 47 H 8.291633 8.766131 10.410425 8.612466 6.866415 48 H 7.060595 7.544540 8.550638 6.972520 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767539 0.000000 19 C 1.383902 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402345 4.185100 6.870476 4.129379 4.804877 22 C 6.652446 7.247169 1.368381 8.008085 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911139 7.745839 1.475048 9.258363 9.116998 25 C 4.534500 4.153208 7.384879 5.130984 4.785567 26 C 9.126021 9.106632 2.508039 10.487484 10.473712 27 C 8.099636 7.516353 2.484433 9.395704 8.888632 28 C 10.322055 10.101076 3.778905 11.674913 11.479500 29 C 9.423149 8.687905 3.763852 10.700852 10.047468 30 C 10.454451 9.913560 4.266656 11.771166 11.286217 31 C 11.808456 11.139269 5.704571 13.109712 12.500541 32 H 2.766013 3.846962 4.314984 3.986057 4.811905 33 H 4.123140 4.470985 3.660371 5.449164 5.722577 34 H 2.941985 4.210032 4.681554 4.229804 5.209820 35 H 4.550997 3.774214 4.071748 5.567067 4.933129 36 H 3.380578 2.959062 5.335419 4.155638 3.803337 37 H 4.574046 4.589828 4.289926 5.531753 5.540669 38 H 3.962582 2.851109 4.918154 5.012433 4.165156 39 H 3.355098 1.083637 6.547192 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335824 4.693592 7.095687 3.997769 5.204827 43 H 7.568033 8.282260 2.213722 8.915175 9.545094 44 H 5.408740 4.672480 8.125409 5.877646 5.188093 45 H 9.249406 9.498261 2.735434 10.614254 10.840249 46 H 7.331044 6.551334 2.673530 8.582164 7.912593 47 H 11.258030 11.134450 4.655150 12.619839 12.511571 48 H 9.762362 8.771814 4.633910 10.984360 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756480 8.826322 0.000000 24 C 7.935197 2.536643 9.768461 0.000000 25 C 2.091578 7.702563 5.217702 8.163431 0.000000 26 C 9.018933 3.022459 11.072256 1.401382 9.328761 27 C 8.101195 3.766799 9.714271 1.400870 7.981388 28 C 10.095387 4.404268 12.175054 2.421977 10.203076 29 C 9.282086 4.948112 10.949108 2.422060 8.982938 30 C 10.213357 5.202954 12.118632 2.791746 10.045103 31 C 11.475763 6.616689 13.395647 4.229677 11.164141 32 H 4.769700 4.230427 4.838902 5.697232 5.924829 33 H 3.245653 3.817515 6.102002 4.693275 3.888716 34 H 2.642699 4.445461 5.187965 5.972851 4.134719 35 H 6.321393 4.870233 5.693603 4.863812 6.510945 36 H 5.984397 5.798428 4.302186 6.375505 6.461833 37 H 6.875088 4.677666 5.930526 5.330735 7.535809 38 H 3.770804 5.622403 5.056710 5.623466 3.250875 39 H 4.680244 7.217220 3.372224 7.354258 4.237607 40 H 4.581644 8.524826 2.163075 9.987070 5.829758 41 H 5.641569 9.388890 2.141564 9.781127 5.299654 42 H 1.081186 6.862533 4.882247 8.274472 3.152496 43 H 7.558052 1.079927 9.796976 2.941676 8.488647 44 H 3.135929 8.551834 5.751151 8.775404 1.080509 45 H 9.163326 2.726802 11.317338 2.162019 9.695050 46 H 7.455968 4.031234 8.803515 2.146726 7.219799 47 H 10.969740 5.068012 13.169671 3.406306 11.139748 48 H 9.611384 5.890369 11.100873 3.406729 9.087284 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805471 6.152678 8.075683 7.531700 8.391816 33 H 5.793250 4.972767 6.892833 6.217119 7.073964 34 H 7.003605 6.440654 8.236072 7.761960 8.569109 35 H 6.184247 4.662824 7.124728 5.846206 6.978719 36 H 7.651243 6.349703 8.708965 7.585290 8.679100 37 H 6.461423 5.534569 7.555070 6.775330 7.690678 38 H 6.962304 5.267883 7.825218 6.357907 7.561301 39 H 8.745052 6.945652 9.631567 8.025274 9.311008 40 H 11.157980 10.231115 12.393774 11.563099 12.578300 41 H 11.162390 9.422327 12.094464 10.502111 11.793585 42 H 9.288455 8.601791 10.444509 9.837360 10.692765 43 H 2.915972 4.304294 4.246650 5.302447 5.276825 44 H 9.947453 8.449374 10.720961 9.341988 10.443067 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399627 3.328941 0.000000 34 H 9.947821 2.561954 1.782522 0.000000 35 H 8.227299 3.061646 4.270110 4.699878 0.000000 36 H 9.963692 2.502274 4.748161 4.521657 1.777465 37 H 9.003276 2.488042 4.909278 4.831443 1.774747 38 H 8.741819 4.038728 2.568321 3.507204 3.450934 39 H 10.467999 4.301451 4.513823 4.670691 3.444671 40 H 13.943339 4.520776 6.127508 4.696195 6.453136 41 H 12.943782 5.786143 6.577151 6.217229 5.484371 42 H 12.001860 4.678400 3.636345 2.534594 6.707237 43 H 6.618874 5.166484 4.632377 5.207299 5.932832 44 H 11.474009 6.864975 4.778355 5.186518 7.124873 45 H 4.587330 6.825724 5.997452 7.007455 6.639682 46 H 4.600625 5.592866 4.469426 5.940907 3.822419 47 H 2.674412 8.950994 7.787388 9.076041 8.139455 48 H 2.673186 8.068160 6.702916 8.301905 6.074552 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964130 4.801385 0.000000 39 H 3.096287 4.633121 2.389498 0.000000 40 H 4.974706 6.200470 5.988231 4.955803 0.000000 41 H 4.460774 6.230384 4.724363 2.501723 4.297704 42 H 6.205024 6.991423 4.582134 5.346072 4.212811 43 H 6.842650 5.654772 6.600745 8.272178 9.365794 44 H 7.148664 8.296916 3.767894 4.598410 6.605083 45 H 7.950945 6.661191 7.482225 9.248843 11.196938 46 H 5.533687 4.945274 4.346771 5.923825 9.469200 47 H 9.689219 8.460594 8.859414 10.691146 13.301583 48 H 7.840810 7.199041 6.450539 8.003923 11.903154 41 42 43 44 45 41 H 0.000000 42 H 6.127689 0.000000 43 H 10.431286 7.513833 0.000000 44 H 5.502430 4.168940 9.341229 0.000000 45 H 11.600560 9.311111 2.266856 10.393048 0.000000 46 H 8.400483 8.023887 4.774208 7.656160 4.295454 47 H 13.147583 11.272078 4.702541 11.668136 2.461193 48 H 10.446479 10.257135 6.322335 9.331855 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617342 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303877627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3139 599. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000744 -0.000003167 -0.000002031 2 9 0.000000481 -0.000002389 -0.000000147 3 9 -0.000000306 0.000001279 0.000000674 4 8 -0.000000397 0.000001416 0.000000681 5 7 -0.000000000 -0.000001096 0.000003014 6 7 0.000000125 -0.000000244 -0.000001545 7 7 -0.000000364 0.000000047 0.000003952 8 7 -0.000000080 -0.000001079 0.000005354 9 7 -0.000000415 0.000002786 -0.000001185 10 6 0.000000066 -0.000000024 0.000000338 11 6 0.000000184 -0.000000462 -0.000001509 12 6 0.000000164 -0.000001339 0.000001478 13 6 -0.000000127 0.000000360 0.000000361 14 6 -0.000000042 0.000001000 -0.000002759 15 6 0.000000273 -0.000001065 -0.000001662 16 6 0.000000196 -0.000000900 0.000000214 17 6 -0.000000461 0.000001937 0.000000688 18 6 0.000000336 -0.000001103 -0.000001755 19 6 0.000000108 -0.000000592 0.000000259 20 6 -0.000000515 0.000002253 0.000000808 21 6 0.000000326 -0.000002090 0.000003971 22 6 0.000000734 -0.000002757 -0.000001902 23 6 -0.000000237 0.000000983 0.000000540 24 6 0.000000154 -0.000000306 -0.000001626 25 6 -0.000000338 0.000000103 0.000005301 26 6 0.000000393 -0.000001166 -0.000002010 27 6 -0.000000221 0.000001344 -0.000001076 28 6 0.000000238 -0.000000334 -0.000001997 29 6 -0.000000293 0.000002146 -0.000000894 30 6 -0.000000083 0.000001307 -0.000001409 31 6 -0.000000611 0.000002004 -0.000001153 32 1 0.000000449 -0.000001419 -0.000001961 33 1 0.000000170 -0.000001427 0.000001599 34 1 0.000000482 -0.000002591 0.000001012 35 1 -0.000000266 0.000002007 -0.000002394 36 1 -0.000000135 0.000001474 -0.000002680 37 1 0.000000112 0.000000666 -0.000004017 38 1 -0.000000413 0.000001546 0.000001870 39 1 -0.000000641 0.000002880 0.000000845 40 1 0.000000327 -0.000001590 0.000000104 41 1 -0.000000791 0.000003467 0.000001026 42 1 0.000000437 -0.000003112 0.000003485 43 1 0.000000932 -0.000003723 -0.000002072 44 1 -0.000000600 0.000001035 0.000006211 45 1 0.000000639 -0.000002418 -0.000002474 46 1 -0.000000375 0.000001978 -0.000000750 47 1 0.000000325 -0.000001018 -0.000002253 48 1 -0.000000684 0.000003396 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001715 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 0.000000060 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 101 DE= -4.55D-13 DEPred=-6.17D-12 R= 7.37D-02 Trust test= 7.37D-02 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00120 0.00254 0.00388 0.00482 0.00580 Eigenvalues --- 0.00878 0.00937 0.01305 0.01473 0.01496 Eigenvalues --- 0.01587 0.01845 0.01956 0.02093 0.02111 Eigenvalues --- 0.02149 0.02155 0.02185 0.02188 0.02196 Eigenvalues --- 0.02201 0.02211 0.02215 0.02235 0.02241 Eigenvalues --- 0.02272 0.02278 0.02287 0.02308 0.02460 Eigenvalues --- 0.02501 0.02580 0.02775 0.02864 0.04071 Eigenvalues --- 0.04885 0.05101 0.05292 0.05635 0.05692 Eigenvalues --- 0.05720 0.05833 0.06716 0.06936 0.07059 Eigenvalues --- 0.07771 0.08436 0.08810 0.09252 0.12182 Eigenvalues --- 0.14174 0.14997 0.15020 0.15920 0.15981 Eigenvalues --- 0.15993 0.16000 0.16005 0.16008 0.16016 Eigenvalues --- 0.16021 0.16048 0.16094 0.16282 0.17241 Eigenvalues --- 0.17540 0.19934 0.20432 0.21075 0.21979 Eigenvalues --- 0.22465 0.22749 0.22979 0.23668 0.24083 Eigenvalues --- 0.24260 0.24485 0.24909 0.24979 0.25097 Eigenvalues --- 0.25405 0.25958 0.26400 0.26868 0.27924 Eigenvalues --- 0.28411 0.28990 0.29837 0.30981 0.31495 Eigenvalues --- 0.32487 0.33649 0.34068 0.34207 0.34557 Eigenvalues --- 0.34577 0.34627 0.34932 0.35035 0.35187 Eigenvalues --- 0.35454 0.35483 0.35523 0.35614 0.35668 Eigenvalues --- 0.35700 0.35754 0.35938 0.36209 0.36529 Eigenvalues --- 0.37043 0.40061 0.40793 0.42070 0.42555 Eigenvalues --- 0.42952 0.43451 0.44253 0.45939 0.46176 Eigenvalues --- 0.46596 0.46822 0.47277 0.47509 0.47693 Eigenvalues --- 0.48292 0.49431 0.49895 0.50590 0.52359 Eigenvalues --- 0.52938 0.53308 0.55272 0.56506 0.60486 Eigenvalues --- 0.63287 0.65922 1.29971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.05513134D-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: 0.17722 0.82278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 0.00000 1.56117 A2 1.87576 0.00000 -0.00000 0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 0.00000 2.26350 A6 1.95010 -0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 -0.00000 1.92929 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 0.00000 1.94884 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 -0.00000 0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 -0.00000 0.00000 -0.00000 1.89419 A25 1.95337 0.00000 -0.00000 0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 0.00000 1.89553 A36 1.98878 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.464462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550215 2.613103 2 9 0 -3.555641 -0.925063 1.740154 3 9 0 -6.938565 -0.986894 -1.491881 4 8 0 -0.783425 0.307289 -1.221397 5 7 0 -2.204362 2.004696 0.784793 6 7 0 1.569345 -1.036723 0.238603 7 7 0 -1.995111 2.742740 -0.324928 8 7 0 -3.830429 3.466172 0.764868 9 7 0 8.697231 0.779552 -1.731510 10 6 0 -1.506737 -0.179289 -0.116401 11 6 0 -0.867492 -1.537580 0.291255 12 6 0 -1.388225 0.834168 1.047351 13 6 0 -2.976245 -0.397449 -0.489808 14 6 0 -0.783593 -2.491027 -0.903367 15 6 0 0.498883 -1.349173 0.899712 16 6 0 -3.934664 -0.764745 0.452944 17 6 0 -3.420151 -0.237128 -1.803065 18 6 0 2.669324 -0.932462 1.066498 19 6 0 -5.270033 -0.968942 0.152483 20 6 0 -4.751853 -0.432981 -2.158334 21 6 0 -3.307306 2.438463 1.413081 22 6 0 2.416518 -1.173438 2.389557 23 6 0 -5.651662 -0.795624 -1.169330 24 6 0 3.974134 -0.574151 0.479258 25 6 0 -2.994027 3.608055 -0.292384 26 6 0 5.158273 -0.666207 1.223041 27 6 0 4.034638 -0.132359 -0.848747 28 6 0 6.375582 -0.316897 0.660475 29 6 0 5.247487 0.217961 -1.422716 30 6 0 6.421311 0.127352 -0.666633 31 6 0 7.682002 0.488602 -1.256381 32 1 0 -1.519270 -1.969137 1.058036 33 1 0 -0.343976 1.144542 1.132552 34 1 0 -1.719497 0.407356 1.993880 35 1 0 -0.125530 -2.073262 -1.665991 36 1 0 -1.773744 -2.651100 -1.336028 37 1 0 -0.383472 -3.455171 -0.582700 38 1 0 -1.026873 1.242030 -1.341397 39 1 0 -2.694945 0.040112 -2.559030 40 1 0 -5.980308 -1.249798 0.919835 41 1 0 -5.093310 -0.309542 -3.178874 42 1 0 -3.675433 1.985359 2.323103 43 1 0 3.095855 -1.143139 3.228500 44 1 0 -3.115520 4.364845 -1.053967 45 1 0 5.135481 -1.024410 2.246421 46 1 0 3.117855 -0.065256 -1.422385 47 1 0 7.289718 -0.391337 1.238474 48 1 0 5.291201 0.562024 -2.449948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531026 4.239654 6.295540 0.000000 5 N 4.975604 3.364842 6.045290 2.987483 0.000000 6 N 2.561240 5.341593 8.682257 3.077904 4.877440 7 N 5.885744 4.489164 6.301562 2.864134 1.349064 8 N 7.045229 4.506622 5.880751 4.817471 2.186414 9 N 9.345178 12.848776 15.737086 9.506108 11.255109 10 C 3.802550 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351437 2.387200 3.818183 12 C 3.569849 2.876207 6.369478 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826785 14 C 3.953187 4.138200 6.363367 2.816330 5.007993 15 C 1.744521 4.162377 7.820907 2.981154 4.309196 16 C 5.225499 1.351396 3.585403 3.725988 3.282358 17 C 6.219728 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261315 9.942827 4.323531 5.697286 19 C 6.536943 2.337041 2.342702 4.862712 4.317486 20 C 7.373944 4.107466 2.352166 4.144186 4.592818 21 C 5.820448 3.388504 5.775631 4.225205 1.341412 22 C 1.715252 6.012496 10.130051 5.046898 5.833381 23 C 7.480776 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642678 11.096970 5.128697 6.702061 25 C 7.009173 4.999578 6.173469 4.079814 2.086778 26 C 4.698377 8.733081 12.401900 6.498210 7.844372 27 C 4.972931 8.058729 11.025199 4.852410 6.794157 28 C 6.073655 10.008235 13.503631 7.428488 8.889358 29 C 6.290338 9.423657 12.245665 6.034931 7.974682 30 C 6.755901 10.316966 13.431637 7.228303 8.946133 31 C 8.189584 11.715899 14.696718 8.467440 10.208091 32 H 2.789339 2.387924 6.069237 3.304451 4.041702 33 H 3.266259 3.868751 7.410753 2.536766 2.078903 34 H 3.217810 2.282793 6.429085 3.350262 2.061184 35 H 4.400583 4.968485 6.901301 2.509484 5.192073 36 H 4.818518 3.951868 5.428559 3.121849 5.134175 37 H 3.891701 4.675442 7.063161 3.837187 5.915727 38 H 5.159559 4.537281 6.319719 0.973349 2.547317 39 H 6.419037 4.489471 4.494647 2.348309 3.909145 40 H 6.954448 2.580191 2.608400 5.832409 4.986757 41 H 8.326221 5.190388 2.590311 4.773605 5.423318 42 H 5.678126 2.970646 5.834074 4.872691 2.128573 43 H 2.451377 6.819467 11.090355 6.078991 6.631204 44 H 7.964969 5.998662 6.591551 4.682997 3.127547 45 H 4.424011 8.706422 12.639576 6.988034 8.073730 46 H 4.904940 7.434815 10.098803 3.924178 6.122281 47 H 6.774501 10.870067 14.500122 8.468451 9.802262 48 H 7.116496 9.901262 12.364635 6.202846 8.290253 6 7 8 9 10 6 N 0.000000 7 N 5.225634 0.000000 8 N 7.050573 2.253753 0.000000 9 N 7.614917 10.961695 13.053432 0.000000 10 C 3.213021 2.969889 4.411980 10.375400 0.000000 11 C 2.488334 4.469042 5.834453 10.047119 1.555562 12 C 3.591870 2.427778 3.601611 10.461428 1.547727 13 C 4.647757 3.294024 4.151074 11.798186 1.531822 14 C 2.992560 5.403210 6.895973 10.063227 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514892 4.082818 4.243681 12.912067 2.561590 17 C 5.450031 3.618734 4.525156 12.160169 2.551339 18 C 1.380665 6.099191 7.854028 6.862616 4.405225 19 C 6.840256 4.972888 4.702948 14.201800 3.854640 20 C 6.787294 4.587615 4.959590 13.510377 3.842477 21 C 6.102298 2.198889 1.322884 12.519958 3.526186 22 C 2.315814 6.493639 7.949210 7.761747 4.760262 23 C 7.360934 5.157848 5.022044 14.446036 4.320756 24 C 2.460670 6.876072 8.793008 5.387731 5.527267 25 C 6.533014 1.321992 1.355537 12.114332 4.072711 26 C 3.739893 8.073910 9.903698 4.831544 6.815684 27 C 2.842159 6.700630 8.798435 4.832249 5.589755 28 C 4.878118 8.966655 10.885089 3.509109 7.921706 29 C 4.226457 7.748217 9.886604 3.508771 6.890849 30 C 5.071104 8.820044 10.876355 2.595985 7.953033 31 C 6.475042 9.979742 12.061817 1.158054 9.283240 32 H 3.328725 4.933639 5.913543 10.941378 2.140798 33 H 3.036093 2.721163 4.204820 9.491022 2.159728 34 H 3.997856 3.302551 3.914442 11.069114 2.200615 35 H 2.752179 5.337382 7.093707 9.272753 2.809999 36 H 4.032607 5.492253 6.787102 11.025747 2.769230 37 H 3.215109 6.409206 7.848723 10.085228 3.494362 38 H 3.798614 2.054951 4.152480 9.742909 1.936758 39 H 5.212533 3.575636 4.906680 11.446102 2.725144 40 H 7.583320 5.776815 5.185207 15.052510 4.715148 41 H 7.523225 5.201949 5.603926 13.908991 4.717967 42 H 6.402017 3.226326 2.155210 13.075805 3.916647 43 H 3.358726 7.324263 8.676902 7.724885 5.770721 44 H 7.266061 2.101914 2.151016 12.363433 4.910841 45 H 4.092531 8.464549 10.136462 5.635980 7.100438 46 H 2.469921 5.935627 8.095290 5.651433 4.806812 47 H 5.842852 9.923442 11.779743 3.488965 8.902711 48 H 4.861739 7.896934 10.098180 3.487767 7.225437 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425500 5.880542 4.269910 2.216367 19 C 4.441281 4.372692 2.449614 4.853834 5.829521 20 C 4.723229 4.816231 2.436807 4.643015 6.145021 21 C 4.797927 2.527923 3.431179 6.002910 5.394146 22 C 3.914102 4.506447 6.162369 4.777039 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573238 7.019835 5.312441 3.585361 25 C 5.598245 3.473894 4.010406 6.515989 6.180260 26 C 6.159330 6.718528 8.317238 6.569425 4.720264 27 C 5.225430 5.825530 7.025068 5.364852 4.127869 28 C 7.354489 7.858201 9.422649 7.643705 5.971467 29 C 6.588822 7.107292 8.299325 6.631912 5.513512 30 C 7.537652 8.026592 9.413859 7.669589 6.301486 31 C 8.921571 9.364593 10.722450 8.981598 7.721616 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642581 34 H 2.721695 1.089874 2.897556 4.203640 3.033778 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685730 3.766533 3.750311 39 H 3.735348 3.917146 2.133605 3.577870 4.908518 40 H 5.159343 5.044443 3.426075 5.645402 6.479985 41 H 5.604232 5.735565 3.423560 5.339520 6.999165 42 H 4.942068 2.860788 3.752214 6.229838 5.529020 43 H 4.948849 5.364151 7.159068 5.825740 3.494276 44 H 6.457699 4.456991 4.797616 7.243172 7.037810 45 H 6.334169 6.888455 8.583712 6.863495 4.839126 46 H 4.581188 5.216638 6.173986 4.623314 3.728215 47 H 8.291632 8.766132 10.410426 8.612463 6.866414 48 H 7.060596 7.544527 8.550637 6.972528 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402350 4.185106 6.870471 4.129384 4.804884 22 C 6.652444 7.247169 1.368381 8.008083 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745840 1.475048 9.258362 9.116999 25 C 4.534500 4.153211 7.384877 5.130985 4.785571 26 C 9.126021 9.106634 2.508039 10.487483 10.473714 27 C 8.099634 7.516354 2.484433 9.395703 8.888634 28 C 10.322055 10.101078 3.778905 11.674912 11.479503 29 C 9.423147 8.687906 3.763852 10.700851 10.047470 30 C 10.454450 9.913562 4.266656 11.771166 11.286220 31 C 11.808454 11.139271 5.704571 13.109712 12.500544 32 H 2.766012 3.846960 4.314984 3.986056 4.811903 33 H 4.123140 4.470985 3.660367 5.449164 5.722577 34 H 2.941984 4.210032 4.681550 4.229804 5.209820 35 H 4.551000 3.774216 4.071748 5.567071 4.933132 36 H 3.380582 2.959062 5.335420 4.155642 3.803338 37 H 4.574048 4.589828 4.289928 5.531755 5.540669 38 H 3.962582 2.851110 4.918155 5.012433 4.165156 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335831 4.693600 7.095681 3.997779 5.204837 43 H 7.568031 8.282260 2.213722 8.915173 9.545094 44 H 5.408740 4.672483 8.125409 5.877647 5.188096 45 H 9.249406 9.498262 2.735434 10.614253 10.840250 46 H 7.331041 6.551334 2.673530 8.582163 7.912595 47 H 11.258030 11.134452 4.655150 12.619839 12.511573 48 H 9.762360 8.771816 4.633909 10.984360 10.096435 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756487 8.826321 0.000000 24 C 7.935190 2.536643 9.768461 0.000000 25 C 2.091578 7.702563 5.217705 8.163428 0.000000 26 C 9.018931 3.022460 11.072257 1.401382 9.328763 27 C 8.101181 3.766798 9.714272 1.400870 7.981376 28 C 10.095382 4.404268 12.175055 2.421977 10.203076 29 C 9.282071 4.948111 10.949109 2.422059 8.982924 30 C 10.213346 5.202953 12.118633 2.791746 10.045096 31 C 11.475752 6.616688 13.395649 4.229677 11.164133 32 H 4.769703 4.230427 4.838900 5.697233 5.924830 33 H 3.245651 3.817515 6.102002 4.693269 3.888716 34 H 2.642699 4.445458 5.187965 5.972845 4.134719 35 H 6.321396 4.870232 5.693607 4.863812 6.510947 36 H 5.984402 5.798428 4.302189 6.375506 6.461835 37 H 6.875091 4.677666 5.930527 5.330737 7.535811 38 H 3.770806 5.622406 5.056710 5.623466 3.250876 39 H 4.680250 7.217221 3.372224 7.354260 4.237611 40 H 4.581649 8.524823 2.163075 9.987068 5.829759 41 H 5.641577 9.388890 2.141564 9.781129 5.299658 42 H 1.081186 6.862528 4.882257 8.274463 3.152496 43 H 7.558048 1.079927 9.796975 2.941676 8.488647 44 H 3.135929 8.551835 5.751153 8.775401 1.080509 45 H 9.163329 2.726803 11.317338 2.162019 9.695058 46 H 7.455949 4.031233 8.803516 2.146726 7.219780 47 H 10.969739 5.068012 13.169672 3.406306 11.139752 48 H 9.611365 5.890368 11.100875 3.406729 9.087265 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805470 6.152679 8.075682 7.531701 8.391816 33 H 5.793250 4.972754 6.892831 6.217106 7.073956 34 H 7.003603 6.440643 8.236068 7.761950 8.569101 35 H 6.184244 4.662830 7.124726 5.846211 6.978721 36 H 7.651241 6.349708 8.708963 7.585295 8.679102 37 H 6.461420 5.534578 7.555069 6.775339 7.690682 38 H 6.962308 5.267878 7.825221 6.357902 7.561301 39 H 8.745055 6.945653 9.631570 8.025277 9.311011 40 H 11.157979 10.231114 12.393773 11.563098 12.578299 41 H 11.162393 9.422331 12.094468 10.502115 11.793589 42 H 9.288450 8.601776 10.444502 9.837345 10.692753 43 H 2.915973 4.304292 4.246651 5.302445 5.276824 44 H 9.947457 8.449362 10.720963 9.341975 10.443062 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399618 3.328943 0.000000 34 H 9.947813 2.561955 1.782522 0.000000 35 H 8.227301 3.061646 4.270107 4.699878 0.000000 36 H 9.963694 2.502274 4.748160 4.521658 1.777465 37 H 9.003281 2.488041 4.909278 4.831444 1.774747 38 H 8.741818 4.038729 2.568322 3.507204 3.450933 39 H 10.468003 4.301449 4.513823 4.670691 3.444672 40 H 13.943338 4.520775 6.127508 4.696195 6.453140 41 H 12.943787 5.786141 6.577152 6.217229 5.484374 42 H 12.001847 4.678405 3.636343 2.534594 6.707241 43 H 6.618873 5.166484 4.632377 5.207297 5.932831 44 H 11.474002 6.864976 4.778355 5.186518 7.124874 45 H 4.587330 6.825722 5.997458 7.007457 6.639675 46 H 4.600625 5.592868 4.469406 5.940893 3.822430 47 H 2.674412 8.950993 7.787389 9.076040 8.139452 48 H 2.673186 8.068162 6.702898 8.301892 6.074561 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096284 4.633120 2.389498 0.000000 40 H 4.974711 6.200472 5.988230 4.955803 0.000000 41 H 4.460773 6.230383 4.724363 2.501723 4.297704 42 H 6.205032 6.991428 4.582136 5.346080 4.212820 43 H 6.842650 5.654772 6.600748 8.272180 9.365791 44 H 7.148665 8.296917 3.767895 4.598413 6.605083 45 H 7.950940 6.661184 7.482232 9.248846 11.196937 46 H 5.533695 4.945289 4.346761 5.923826 9.469198 47 H 9.689217 8.460590 8.859419 10.691150 13.301582 48 H 7.840818 7.199054 6.450531 8.003925 11.903153 41 42 43 44 45 41 H 0.000000 42 H 6.127699 0.000000 43 H 10.431287 7.513826 0.000000 44 H 5.502433 4.168940 9.341230 0.000000 45 H 11.600561 9.311111 2.266859 10.393057 0.000000 46 H 8.400486 8.023869 4.774206 7.656141 4.295454 47 H 13.147586 11.272073 4.702542 11.668142 2.461194 48 H 10.446484 10.257115 6.322333 9.331836 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617342 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303533478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 260. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2356 2249. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000745 -0.000003148 -0.000002011 2 9 0.000000494 -0.000002418 -0.000000138 3 9 -0.000000301 0.000001277 0.000000663 4 8 -0.000000351 0.000001415 0.000000680 5 7 0.000000044 -0.000001110 0.000003092 6 7 0.000000133 -0.000000226 -0.000001523 7 7 -0.000000261 0.000000236 0.000004052 8 7 -0.000000134 -0.000001238 0.000005275 9 7 -0.000000470 0.000002748 -0.000001176 10 6 0.000000015 -0.000000011 0.000000303 11 6 0.000000203 -0.000000456 -0.000001517 12 6 0.000000192 -0.000001358 0.000001484 13 6 -0.000000098 0.000000351 0.000000371 14 6 -0.000000040 0.000001008 -0.000002739 15 6 0.000000295 -0.000001078 -0.000001673 16 6 0.000000183 -0.000000891 0.000000210 17 6 -0.000000462 0.000001942 0.000000674 18 6 0.000000360 -0.000001103 -0.000001752 19 6 0.000000111 -0.000000612 0.000000258 20 6 -0.000000536 0.000002259 0.000000800 21 6 0.000000228 -0.000002068 0.000003904 22 6 0.000000714 -0.000002753 -0.000001951 23 6 -0.000000234 0.000000983 0.000000554 24 6 0.000000153 -0.000000304 -0.000001613 25 6 -0.000000337 0.000000112 0.000005281 26 6 0.000000356 -0.000001104 -0.000002027 27 6 -0.000000203 0.000001298 -0.000001068 28 6 0.000000194 -0.000000333 -0.000001892 29 6 -0.000000385 0.000002089 -0.000000965 30 6 -0.000000173 0.000001271 -0.000001373 31 6 -0.000000399 0.000002084 -0.000001232 32 1 0.000000431 -0.000001420 -0.000001938 33 1 0.000000179 -0.000001437 0.000001592 34 1 0.000000479 -0.000002593 0.000001030 35 1 -0.000000266 0.000002007 -0.000002401 36 1 -0.000000147 0.000001474 -0.000002685 37 1 0.000000110 0.000000664 -0.000004020 38 1 -0.000000428 0.000001545 0.000001878 39 1 -0.000000648 0.000002906 0.000000842 40 1 0.000000329 -0.000001602 0.000000102 41 1 -0.000000788 0.000003480 0.000001030 42 1 0.000000423 -0.000003146 0.000003464 43 1 0.000000924 -0.000003730 -0.000002065 44 1 -0.000000596 0.000001042 0.000006225 45 1 0.000000644 -0.000002367 -0.000002450 46 1 -0.000000354 0.000001940 -0.000000769 47 1 0.000000338 -0.000000974 -0.000002233 48 1 -0.000000664 0.000003352 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000033 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 102 DE= 1.05D-11 DEPred=-1.46D-11 R=-7.14D-01 Trust test=-7.14D-01 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00068 0.00265 0.00338 0.00460 0.00597 Eigenvalues --- 0.00871 0.00946 0.01356 0.01490 0.01503 Eigenvalues --- 0.01586 0.01845 0.01964 0.02093 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02189 0.02197 Eigenvalues --- 0.02199 0.02211 0.02214 0.02235 0.02243 Eigenvalues --- 0.02273 0.02278 0.02287 0.02309 0.02481 Eigenvalues --- 0.02500 0.02594 0.02777 0.02880 0.04072 Eigenvalues --- 0.04887 0.05152 0.05301 0.05636 0.05700 Eigenvalues --- 0.05726 0.05826 0.06738 0.07084 0.07353 Eigenvalues --- 0.07808 0.08478 0.08882 0.09261 0.12393 Eigenvalues --- 0.14382 0.15041 0.15110 0.15918 0.15984 Eigenvalues --- 0.15994 0.16000 0.16005 0.16009 0.16018 Eigenvalues --- 0.16023 0.16048 0.16094 0.16298 0.17258 Eigenvalues --- 0.17599 0.20122 0.20363 0.21067 0.21987 Eigenvalues --- 0.22490 0.22754 0.23024 0.23676 0.24097 Eigenvalues --- 0.24274 0.24516 0.24907 0.24980 0.25116 Eigenvalues --- 0.25414 0.25973 0.26403 0.26919 0.27961 Eigenvalues --- 0.28524 0.28983 0.29857 0.31043 0.31602 Eigenvalues --- 0.32544 0.33700 0.34082 0.34254 0.34565 Eigenvalues --- 0.34577 0.34637 0.34937 0.35090 0.35236 Eigenvalues --- 0.35462 0.35484 0.35546 0.35618 0.35678 Eigenvalues --- 0.35711 0.35757 0.35943 0.36220 0.36552 Eigenvalues --- 0.37133 0.40118 0.41035 0.42076 0.42633 Eigenvalues --- 0.43021 0.43450 0.44335 0.45969 0.46277 Eigenvalues --- 0.46627 0.46885 0.47312 0.47537 0.47733 Eigenvalues --- 0.48302 0.49524 0.50227 0.50720 0.52339 Eigenvalues --- 0.52946 0.53392 0.55299 0.56532 0.60649 Eigenvalues --- 0.63439 0.66013 1.30015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.97765815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69009 0.30991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 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D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 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 0.000005 0.000004 NO Predicted change in Energy=-3.583368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550209 2.613105 2 9 0 -3.555644 -0.925068 1.740152 3 9 0 -6.938562 -0.986898 -1.491888 4 8 0 -0.783424 0.307293 -1.221393 5 7 0 -2.204366 2.004697 0.784797 6 7 0 1.569346 -1.036721 0.238604 7 7 0 -1.995112 2.742743 -0.324921 8 7 0 -3.830436 3.466170 0.764869 9 7 0 8.697233 0.779541 -1.731516 10 6 0 -1.506737 -0.179286 -0.116399 11 6 0 -0.867491 -1.537577 0.291257 12 6 0 -1.388228 0.834169 1.047356 13 6 0 -2.976244 -0.397449 -0.489808 14 6 0 -0.783591 -2.491024 -0.903365 15 6 0 0.498884 -1.349169 0.899714 16 6 0 -3.934664 -0.764748 0.452941 17 6 0 -3.420149 -0.237125 -1.803065 18 6 0 2.669326 -0.932460 1.066499 19 6 0 -5.270033 -0.968947 0.152479 20 6 0 -4.751850 -0.432979 -2.158337 21 6 0 -3.307314 2.438460 1.413081 22 6 0 2.416520 -1.173433 2.389558 23 6 0 -5.651659 -0.795626 -1.169335 24 6 0 3.974136 -0.574151 0.479257 25 6 0 -2.994030 3.608056 -0.292380 26 6 0 5.158274 -0.666205 1.223040 27 6 0 4.034639 -0.132363 -0.848749 28 6 0 6.375584 -0.316897 0.660473 29 6 0 5.247488 0.217954 -1.422720 30 6 0 6.421313 0.127346 -0.666636 31 6 0 7.682004 0.488594 -1.256386 32 1 0 -1.519269 -1.969135 1.058038 33 1 0 -0.343981 1.144544 1.132559 34 1 0 -1.719503 0.407356 1.993883 35 1 0 -0.125529 -2.073258 -1.665989 36 1 0 -1.773742 -2.651099 -1.336026 37 1 0 -0.383469 -3.455168 -0.582698 38 1 0 -1.026873 1.242035 -1.341392 39 1 0 -2.694943 0.040118 -2.559029 40 1 0 -5.980309 -1.249806 0.919829 41 1 0 -5.093306 -0.309539 -3.178876 42 1 0 -3.675444 1.985354 2.323101 43 1 0 3.095856 -1.143133 3.228501 44 1 0 -3.115522 4.364847 -1.053962 45 1 0 5.135482 -1.024403 2.246422 46 1 0 3.117857 -0.065262 -1.422387 47 1 0 7.289719 -0.391336 1.238472 48 1 0 5.291202 0.562013 -2.449953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531023 4.239654 6.295540 0.000000 5 N 4.975603 3.364844 6.045291 2.987483 0.000000 6 N 2.561240 5.341595 8.682257 3.077904 4.877443 7 N 5.885741 4.489168 6.301565 2.864134 1.349064 8 N 7.045229 4.506624 5.880749 4.817470 2.186414 9 N 9.345178 12.848780 15.737084 9.506109 11.255119 10 C 3.802549 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569848 2.876208 6.369478 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826785 14 C 3.953188 4.138197 6.363365 2.816331 5.007993 15 C 1.744521 4.162378 7.820908 2.981153 4.309197 16 C 5.225500 1.351396 3.585403 3.725988 3.282360 17 C 6.219728 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261318 9.942827 4.323530 5.697290 19 C 6.536945 2.337041 2.342702 4.862712 4.317487 20 C 7.373945 4.107466 2.352166 4.144186 4.592818 21 C 5.820448 3.388505 5.775629 4.225204 1.341412 22 C 1.715252 6.012499 10.130053 5.046895 5.833383 23 C 7.480778 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642681 11.096970 5.128696 6.702066 25 C 7.009171 4.999581 6.173471 4.079814 2.086778 26 C 4.698377 8.733085 12.401900 6.498209 7.844376 27 C 4.972931 8.058733 11.025198 4.852411 6.794165 28 C 6.073655 10.008239 13.503630 7.428487 8.889364 29 C 6.290338 9.423661 12.245663 6.034933 7.974692 30 C 6.755901 10.316970 13.431636 7.228303 8.946141 31 C 8.189584 11.715904 14.696716 8.467441 10.208100 32 H 2.789339 2.387923 6.069238 3.304451 4.041702 33 H 3.266255 3.868752 7.410753 2.536767 2.078902 34 H 3.217811 2.282794 6.429084 3.350262 2.061184 35 H 4.400584 4.968483 6.901297 2.509485 5.192073 36 H 4.818519 3.951863 5.428556 3.121851 5.134175 37 H 3.891702 4.675439 7.063160 3.837187 5.915727 38 H 5.159556 4.537282 6.319719 0.973349 2.547317 39 H 6.419036 4.489471 4.494647 2.348309 3.909144 40 H 6.954451 2.580191 2.608400 5.832409 4.986759 41 H 8.326222 5.190388 2.590311 4.773605 5.423317 42 H 5.678129 2.970646 5.834069 4.872689 2.128573 43 H 2.451377 6.819471 11.090358 6.078989 6.631205 44 H 7.964966 5.998666 6.591554 4.682997 3.127547 45 H 4.424012 8.706425 12.639577 6.988033 8.073733 46 H 4.904940 7.434818 10.098802 3.924180 6.122291 47 H 6.774501 10.870071 14.500122 8.468450 9.802267 48 H 7.116496 9.901266 12.364633 6.202848 8.290264 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050577 2.253753 0.000000 9 N 7.614917 10.961702 13.053444 0.000000 10 C 3.213022 2.969890 4.411979 10.375402 0.000000 11 C 2.488334 4.469043 5.834453 10.047119 1.555562 12 C 3.591874 2.427778 3.601611 10.461436 1.547727 13 C 4.647757 3.294026 4.151073 11.798187 1.531822 14 C 2.992558 5.403211 6.895972 10.063223 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514893 4.082821 4.243682 12.912069 2.561590 17 C 5.450030 3.618736 4.525153 12.160168 2.551339 18 C 1.380665 6.099192 7.854032 6.862616 4.405226 19 C 6.840257 4.972892 4.702948 14.201801 3.854640 20 C 6.787293 4.587616 4.959586 13.510375 3.842477 21 C 6.102302 2.198889 1.322884 12.519970 3.526185 22 C 2.315814 6.493638 7.949213 7.761747 4.760262 23 C 7.360933 5.157851 5.022042 14.446035 4.320756 24 C 2.460670 6.876075 8.793015 5.387731 5.527268 25 C 6.533016 1.321992 1.355537 12.114341 4.072711 26 C 3.739893 8.073911 9.903704 4.831544 6.815685 27 C 2.842159 6.700637 8.798444 4.832249 5.589758 28 C 4.878118 8.966658 10.885097 3.509109 7.921708 29 C 4.226456 7.748224 9.886615 3.508771 6.890852 30 C 5.071104 8.820050 10.876365 2.595985 7.953035 31 C 6.475041 9.979749 12.061828 1.158054 9.283243 32 H 3.328725 4.933639 5.913542 10.941377 2.140798 33 H 3.036098 2.721163 4.204821 9.491032 2.159728 34 H 3.997861 3.302551 3.914442 11.069124 2.200615 35 H 2.752179 5.337383 7.093706 9.272750 2.809999 36 H 4.032606 5.492255 6.787100 11.025744 2.769231 37 H 3.215106 6.409207 7.848722 10.085222 3.494362 38 H 3.798614 2.054951 4.152479 9.742912 1.936758 39 H 5.212532 3.575636 4.906676 11.446099 2.725144 40 H 7.583321 5.776819 5.185209 15.052512 4.715148 41 H 7.523224 5.201950 5.603922 13.908987 4.717967 42 H 6.402022 3.226326 2.155210 13.075819 3.916646 43 H 3.358726 7.324262 8.676905 7.724886 5.770721 44 H 7.266062 2.101914 2.151016 12.363441 4.910842 45 H 4.092531 8.464548 10.136466 5.635980 7.100438 46 H 2.469921 5.935636 8.095299 5.651433 4.806816 47 H 5.842852 9.923444 11.779750 3.488965 8.902712 48 H 4.861739 7.896944 10.098192 3.487767 7.225440 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840424 4.494163 17 C 3.548722 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425504 5.880543 4.269909 2.216367 19 C 4.441281 4.372692 2.449614 4.853831 5.829522 20 C 4.723229 4.816231 2.436807 4.643014 6.145021 21 C 4.797927 2.527923 3.431177 6.002909 5.394147 22 C 3.914102 4.506449 6.162370 4.777039 2.434717 23 C 5.056885 5.074130 2.788933 5.161705 6.512799 24 C 4.940130 5.573244 7.019835 5.312439 3.585361 25 C 5.598245 3.473894 4.010406 6.515989 6.180260 26 C 6.159330 6.718533 8.317239 6.569424 4.720265 27 C 5.225430 5.825538 7.025069 5.364849 4.127869 28 C 7.354489 7.858206 9.422649 7.643704 5.971467 29 C 6.588822 7.107301 8.299326 6.631909 5.513512 30 C 7.537652 8.026600 9.413860 7.669586 6.301486 31 C 8.921571 9.364601 10.722451 8.981595 7.721616 32 H 1.094993 2.806385 2.643635 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189940 2.642582 34 H 2.721695 1.089874 2.897556 4.203640 3.033781 35 H 2.160619 4.172503 3.509745 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450112 2.685731 3.766534 3.750310 39 H 3.735349 3.917145 2.133605 3.577872 4.908518 40 H 5.159343 5.044444 3.426075 5.645399 6.479985 41 H 5.604232 5.735565 3.423561 5.339519 6.999165 42 H 4.942067 2.860788 3.752211 6.229836 5.529022 43 H 4.948849 5.364153 7.159069 5.825740 3.494276 44 H 6.457699 4.456991 4.797617 7.243173 7.037810 45 H 6.334169 6.888458 8.583713 6.863495 4.839126 46 H 4.581188 5.216647 6.173987 4.623310 3.728215 47 H 8.291632 8.766137 10.410427 8.612462 6.866414 48 H 7.060596 7.544536 8.550638 6.972524 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634551 6.767539 0.000000 19 C 1.383902 2.789585 7.991882 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402350 4.185102 6.870476 4.129384 4.804880 22 C 6.652447 7.247169 1.368381 8.008085 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911140 7.745839 1.475048 9.258363 9.116998 25 C 4.534503 4.153211 7.384879 5.130988 4.785571 26 C 9.126023 9.106633 2.508039 10.487485 10.473713 27 C 8.099636 7.516353 2.484433 9.395703 8.888632 28 C 10.322057 10.101077 3.778905 11.674914 11.479501 29 C 9.423149 8.687905 3.763852 10.700852 10.047468 30 C 10.454452 9.913561 4.266656 11.771167 11.286218 31 C 11.808456 11.139269 5.704571 13.109713 12.500541 32 H 2.766013 3.846962 4.314984 3.986056 4.811905 33 H 4.123140 4.470985 3.660372 5.449164 5.722577 34 H 2.941984 4.210032 4.681556 4.229804 5.209820 35 H 4.550997 3.774214 4.071747 5.567067 4.933129 36 H 3.380578 2.959062 5.335419 4.155638 3.803337 37 H 4.574046 4.589828 4.289926 5.531752 5.540669 38 H 3.962583 2.851109 4.918155 5.012434 4.165156 39 H 3.355098 1.083637 6.547192 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335829 4.693595 7.095687 3.997776 5.204832 43 H 7.568033 8.282260 2.213722 8.915175 9.545095 44 H 5.408743 4.672483 8.125409 5.877650 5.188097 45 H 9.249408 9.498262 2.735434 10.614255 10.840250 46 H 7.331043 6.551333 2.673530 8.582164 7.912593 47 H 11.258032 11.134451 4.655150 12.619841 12.511572 48 H 9.762362 8.771814 4.633909 10.984360 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756485 8.826323 0.000000 24 C 7.935198 2.536643 9.768461 0.000000 25 C 2.091578 7.702564 5.217706 8.163432 0.000000 26 C 9.018938 3.022459 11.072257 1.401382 9.328766 27 C 8.101190 3.766799 9.714271 1.400870 7.981383 28 C 10.095391 4.404268 12.175055 2.421977 10.203081 29 C 9.282082 4.948111 10.949108 2.422059 8.982933 30 C 10.213357 5.202953 12.118632 2.791746 10.045103 31 C 11.475763 6.616688 13.395647 4.229677 11.164142 32 H 4.769702 4.230427 4.838902 5.697232 5.924830 33 H 3.245652 3.817516 6.102002 4.693276 3.888715 34 H 2.642699 4.445462 5.187964 5.972852 4.134719 35 H 6.321394 4.870232 5.693603 4.863811 6.510946 36 H 5.984400 5.798428 4.302186 6.375505 6.461835 37 H 6.875090 4.677666 5.930525 5.330734 7.535811 38 H 3.770805 5.622404 5.056710 5.623467 3.250875 39 H 4.680246 7.217220 3.372224 7.354258 4.237609 40 H 4.581649 8.524826 2.163075 9.987070 5.829762 41 H 5.641573 9.388890 2.141564 9.781127 5.299657 42 H 1.081186 6.862534 4.882253 8.274472 3.152496 43 H 7.558052 1.079927 9.796977 2.941676 8.488647 44 H 3.135929 8.551834 5.751155 8.775404 1.080509 45 H 9.163334 2.726803 11.317339 2.162019 9.695059 46 H 7.455959 4.031233 8.803515 2.146726 7.219788 47 H 10.969747 5.068012 13.169672 3.406306 11.139755 48 H 9.611377 5.890368 11.100873 3.406729 9.087275 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805470 6.152679 8.075682 7.531701 8.391816 33 H 5.793255 4.972764 6.892838 6.217117 7.073966 34 H 7.003609 6.440652 8.236076 7.761959 8.569110 35 H 6.184244 4.662827 7.124725 5.846208 6.978718 36 H 7.651240 6.349705 8.708962 7.585292 8.679100 37 H 6.461418 5.534572 7.555066 6.775333 7.690677 38 H 6.962308 5.267881 7.825222 6.357905 7.561303 39 H 8.745053 6.945651 9.631568 8.025274 9.311008 40 H 11.157981 10.231115 12.393775 11.563099 12.578300 41 H 11.162391 9.422328 12.094465 10.502112 11.793586 42 H 9.288459 8.601787 10.444512 9.837357 10.692765 43 H 2.915973 4.304293 4.246651 5.302446 5.276824 44 H 9.947458 8.449368 10.720966 9.341983 10.443068 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399628 3.328941 0.000000 34 H 9.947822 2.561954 1.782522 0.000000 35 H 8.227298 3.061646 4.270110 4.699879 0.000000 36 H 9.963691 2.502274 4.748160 4.521657 1.777465 37 H 9.003275 2.488042 4.909278 4.831444 1.774747 38 H 8.741821 4.038729 2.568322 3.507204 3.450934 39 H 10.468000 4.301451 4.513823 4.670691 3.444671 40 H 13.943340 4.520776 6.127508 4.696195 6.453136 41 H 12.943783 5.786143 6.577151 6.217228 5.484372 42 H 12.001859 4.678403 3.636344 2.534594 6.707239 43 H 6.618873 5.166485 4.632377 5.207301 5.932832 44 H 11.474009 6.864976 4.778355 5.186518 7.124874 45 H 4.587330 6.825722 5.997460 7.007462 6.639676 46 H 4.600625 5.592868 4.469418 5.940902 3.822426 47 H 2.674412 8.950993 7.787395 9.076047 8.139451 48 H 2.673186 8.068161 6.702911 8.301902 6.074556 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964130 4.801385 0.000000 39 H 3.096287 4.633122 2.389498 0.000000 40 H 4.974706 6.200469 5.988231 4.955803 0.000000 41 H 4.460774 6.230384 4.724363 2.501723 4.297704 42 H 6.205028 6.991426 4.582135 5.346075 4.212818 43 H 6.842650 5.654772 6.600746 8.272178 9.365795 44 H 7.148666 8.296917 3.767895 4.598412 6.605087 45 H 7.950940 6.661183 7.482230 9.248844 11.196940 46 H 5.533692 4.945282 4.346765 5.923824 9.469199 47 H 9.689216 8.460588 8.859419 10.691147 13.301584 48 H 7.840814 7.199047 6.450536 8.003923 11.903154 41 42 43 44 45 41 H 0.000000 42 H 6.127693 0.000000 43 H 10.431287 7.513833 0.000000 44 H 5.502433 4.168940 9.341229 0.000000 45 H 11.600560 9.311118 2.266859 10.393057 0.000000 46 H 8.400483 8.023879 4.774206 7.656149 4.295454 47 H 13.147584 11.272083 4.702542 11.668144 2.461194 48 H 10.446480 10.257128 6.322333 9.331846 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301765638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2416 912. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2823 2483. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000771 -0.000003177 -0.000001958 2 9 0.000000512 -0.000002403 -0.000000124 3 9 -0.000000316 0.000001289 0.000000676 4 8 -0.000000358 0.000001409 0.000000681 5 7 -0.000000025 -0.000001152 0.000003066 6 7 0.000000163 -0.000000192 -0.000001554 7 7 -0.000000286 0.000000147 0.000003921 8 7 -0.000000042 -0.000001218 0.000005336 9 7 -0.000000525 0.000002767 -0.000001132 10 6 -0.000000001 0.000000003 0.000000295 11 6 0.000000176 -0.000000428 -0.000001540 12 6 0.000000199 -0.000001394 0.000001464 13 6 -0.000000117 0.000000360 0.000000381 14 6 -0.000000047 0.000001027 -0.000002748 15 6 0.000000350 -0.000001075 -0.000001688 16 6 0.000000181 -0.000000861 0.000000179 17 6 -0.000000441 0.000001911 0.000000689 18 6 0.000000317 -0.000001129 -0.000001746 19 6 0.000000096 -0.000000588 0.000000250 20 6 -0.000000507 0.000002255 0.000000788 21 6 0.000000247 -0.000001993 0.000003978 22 6 0.000000716 -0.000002757 -0.000001940 23 6 -0.000000235 0.000000974 0.000000581 24 6 0.000000165 -0.000000308 -0.000001620 25 6 -0.000000375 0.000000108 0.000005286 26 6 0.000000316 -0.000001167 -0.000002033 27 6 -0.000000238 0.000001315 -0.000001024 28 6 0.000000190 -0.000000392 -0.000001800 29 6 -0.000000491 0.000002140 -0.000001012 30 6 -0.000000247 0.000001263 -0.000001326 31 6 -0.000000162 0.000002127 -0.000001359 32 1 0.000000417 -0.000001436 -0.000001924 33 1 0.000000203 -0.000001424 0.000001596 34 1 0.000000473 -0.000002592 0.000001027 35 1 -0.000000268 0.000002003 -0.000002394 36 1 -0.000000138 0.000001476 -0.000002678 37 1 0.000000113 0.000000662 -0.000004016 38 1 -0.000000423 0.000001545 0.000001888 39 1 -0.000000654 0.000002882 0.000000839 40 1 0.000000327 -0.000001586 0.000000105 41 1 -0.000000788 0.000003472 0.000001022 42 1 0.000000439 -0.000003125 0.000003467 43 1 0.000000900 -0.000003728 -0.000002083 44 1 -0.000000600 0.000001020 0.000006224 45 1 0.000000653 -0.000002394 -0.000002475 46 1 -0.000000351 0.000001961 -0.000000763 47 1 0.000000367 -0.000000993 -0.000002238 48 1 -0.000000654 0.000003396 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000044 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 103 DE= 1.55D-11 DEPred=-3.58D-12 R=-4.31D+00 Trust test=-4.31D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 Eigenvalues --- 0.00099 0.00257 0.00368 0.00467 0.00594 Eigenvalues --- 0.00899 0.00937 0.01292 0.01479 0.01496 Eigenvalues --- 0.01582 0.01846 0.01956 0.02093 0.02112 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02196 Eigenvalues --- 0.02200 0.02211 0.02215 0.02235 0.02242 Eigenvalues --- 0.02272 0.02279 0.02287 0.02308 0.02465 Eigenvalues --- 0.02501 0.02575 0.02777 0.02868 0.04072 Eigenvalues --- 0.04885 0.05113 0.05296 0.05636 0.05697 Eigenvalues --- 0.05725 0.05832 0.06720 0.06987 0.07072 Eigenvalues --- 0.07781 0.08435 0.08861 0.09256 0.12210 Eigenvalues --- 0.14183 0.14948 0.15106 0.15920 0.15982 Eigenvalues --- 0.15995 0.16000 0.16005 0.16008 0.16014 Eigenvalues --- 0.16021 0.16050 0.16093 0.16282 0.17249 Eigenvalues --- 0.17518 0.19939 0.20436 0.21064 0.21984 Eigenvalues --- 0.22459 0.22755 0.22982 0.23666 0.24066 Eigenvalues --- 0.24271 0.24491 0.24911 0.24979 0.25107 Eigenvalues --- 0.25388 0.25959 0.26399 0.26840 0.27917 Eigenvalues --- 0.28387 0.28973 0.29848 0.31122 0.31504 Eigenvalues --- 0.32547 0.33646 0.34050 0.34218 0.34556 Eigenvalues --- 0.34577 0.34618 0.34935 0.35060 0.35170 Eigenvalues --- 0.35455 0.35483 0.35519 0.35611 0.35668 Eigenvalues --- 0.35700 0.35754 0.35942 0.36214 0.36534 Eigenvalues --- 0.37029 0.40006 0.40743 0.42054 0.42537 Eigenvalues --- 0.42973 0.43463 0.44252 0.45917 0.46166 Eigenvalues --- 0.46631 0.46814 0.47246 0.47503 0.47703 Eigenvalues --- 0.48259 0.49444 0.49927 0.50588 0.52342 Eigenvalues --- 0.52938 0.53327 0.55283 0.56522 0.60481 Eigenvalues --- 0.63389 0.65961 1.29947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.93857556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43773 0.56227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 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0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 0.00000 2.26350 A6 1.95010 -0.00000 -0.00000 0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 -0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 -0.00000 0.00000 0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 -0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 -0.00000 0.00000 -0.00000 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 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-0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.882894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550214 2.613104 2 9 0 -3.555642 -0.925065 1.740154 3 9 0 -6.938565 -0.986892 -1.491882 4 8 0 -0.783424 0.307289 -1.221396 5 7 0 -2.204362 2.004696 0.784794 6 7 0 1.569346 -1.036723 0.238603 7 7 0 -1.995110 2.742741 -0.324926 8 7 0 -3.830431 3.466170 0.764867 9 7 0 8.697232 0.779551 -1.731511 10 6 0 -1.506737 -0.179288 -0.116401 11 6 0 -0.867491 -1.537580 0.291256 12 6 0 -1.388225 0.834168 1.047353 13 6 0 -2.976244 -0.397449 -0.489808 14 6 0 -0.783592 -2.491026 -0.903367 15 6 0 0.498883 -1.349172 0.899712 16 6 0 -3.934664 -0.764746 0.452944 17 6 0 -3.420151 -0.237126 -1.803064 18 6 0 2.669325 -0.932462 1.066498 19 6 0 -5.270033 -0.968943 0.152483 20 6 0 -4.751853 -0.432979 -2.158334 21 6 0 -3.307309 2.438461 1.413079 22 6 0 2.416519 -1.173437 2.389557 23 6 0 -5.651661 -0.795623 -1.169331 24 6 0 3.974135 -0.574152 0.479258 25 6 0 -2.994027 3.608054 -0.292384 26 6 0 5.158273 -0.666206 1.223041 27 6 0 4.034638 -0.132361 -0.848748 28 6 0 6.375583 -0.316896 0.660475 29 6 0 5.247487 0.217959 -1.422717 30 6 0 6.421312 0.127351 -0.666634 31 6 0 7.682002 0.488601 -1.256382 32 1 0 -1.519269 -1.969137 1.058037 33 1 0 -0.343977 1.144542 1.132554 34 1 0 -1.719499 0.407356 1.993881 35 1 0 -0.125530 -2.073261 -1.665991 36 1 0 -1.773743 -2.651100 -1.336028 37 1 0 -0.383471 -3.455171 -0.582700 38 1 0 -1.026872 1.242031 -1.341395 39 1 0 -2.694945 0.040114 -2.559029 40 1 0 -5.980308 -1.249799 0.919834 41 1 0 -5.093310 -0.309539 -3.178873 42 1 0 -3.675438 1.985355 2.323100 43 1 0 3.095855 -1.143137 3.228500 44 1 0 -3.115520 4.364845 -1.053967 45 1 0 5.135481 -1.024407 2.246422 46 1 0 3.117856 -0.065260 -1.422386 47 1 0 7.289718 -0.391335 1.238474 48 1 0 5.291201 0.562021 -2.449949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531025 4.239654 6.295540 0.000000 5 N 4.975604 3.364843 6.045289 2.987482 0.000000 6 N 2.561240 5.341593 8.682258 3.077904 4.877441 7 N 5.885742 4.489166 6.301563 2.864134 1.349064 8 N 7.045229 4.506622 5.880746 4.817470 2.186414 9 N 9.345178 12.848777 15.737086 9.506108 11.255111 10 C 3.802550 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351438 2.387200 3.818183 12 C 3.569849 2.876207 6.369477 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826785 14 C 3.953188 4.138199 6.363368 2.816330 5.007993 15 C 1.744521 4.162377 7.820908 2.981154 4.309197 16 C 5.225499 1.351396 3.585403 3.725988 3.282358 17 C 6.219728 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261316 9.942827 4.323531 5.697287 19 C 6.536944 2.337041 2.342702 4.862712 4.317485 20 C 7.373945 4.107466 2.352166 4.144186 4.592817 21 C 5.820448 3.388504 5.775627 4.225204 1.341412 22 C 1.715252 6.012496 10.130052 5.046897 5.833381 23 C 7.480776 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642678 11.096970 5.128697 6.702062 25 C 7.009172 4.999579 6.173468 4.079813 2.086778 26 C 4.698377 8.733082 12.401900 6.498210 7.844372 27 C 4.972930 8.058730 11.025199 4.852410 6.794159 28 C 6.073655 10.008236 13.503631 7.428487 8.889359 29 C 6.290338 9.423658 12.245665 6.034932 7.974684 30 C 6.755901 10.316967 13.431637 7.228303 8.946135 31 C 8.189584 11.715900 14.696718 8.467440 10.208092 32 H 2.789339 2.387924 6.069238 3.304451 4.041703 33 H 3.266258 3.868752 7.410753 2.536767 2.078903 34 H 3.217810 2.282793 6.429084 3.350262 2.061184 35 H 4.400583 4.968485 6.901301 2.509484 5.192073 36 H 4.818518 3.951867 5.428560 3.121849 5.134175 37 H 3.891701 4.675441 7.063162 3.837187 5.915727 38 H 5.159557 4.537282 6.319719 0.973349 2.547317 39 H 6.419037 4.489471 4.494647 2.348309 3.909144 40 H 6.954448 2.580191 2.608400 5.832409 4.986756 41 H 8.326221 5.190388 2.590311 4.773605 5.423316 42 H 5.678127 2.970644 5.834067 4.872689 2.128573 43 H 2.451377 6.819468 11.090356 6.078990 6.631204 44 H 7.964968 5.998664 6.591550 4.682997 3.127547 45 H 4.424012 8.706422 12.639577 6.988034 8.073730 46 H 4.904940 7.434816 10.098803 3.924178 6.122284 47 H 6.774501 10.870068 14.500122 8.468451 9.802263 48 H 7.116496 9.901263 12.364635 6.202846 8.290256 6 7 8 9 10 6 N 0.000000 7 N 5.225634 0.000000 8 N 7.050574 2.253753 0.000000 9 N 7.614917 10.961695 13.053435 0.000000 10 C 3.213021 2.969890 4.411979 10.375400 0.000000 11 C 2.488334 4.469043 5.834452 10.047119 1.555562 12 C 3.591871 2.427778 3.601611 10.461429 1.547727 13 C 4.647757 3.294025 4.151072 11.798186 1.531822 14 C 2.992559 5.403211 6.895972 10.063226 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514892 4.082819 4.243679 12.912067 2.561590 17 C 5.450031 3.618735 4.525152 12.160169 2.551340 18 C 1.380665 6.099191 7.854030 6.862616 4.405225 19 C 6.840257 4.972890 4.702945 14.201801 3.854640 20 C 6.787294 4.587615 4.959585 13.510377 3.842477 21 C 6.102300 2.198889 1.322884 12.519961 3.526185 22 C 2.315814 6.493638 7.949211 7.761747 4.760261 23 C 7.360934 5.157849 5.022039 14.446036 4.320756 24 C 2.460670 6.876072 8.793010 5.387731 5.527267 25 C 6.533015 1.321992 1.355537 12.114332 4.072710 26 C 3.739893 8.073909 9.903700 4.831544 6.815684 27 C 2.842159 6.700631 8.798437 4.832249 5.589756 28 C 4.878118 8.966654 10.885091 3.509109 7.921706 29 C 4.226457 7.748218 9.886607 3.508772 6.890849 30 C 5.071104 8.820044 10.876357 2.595985 7.953033 31 C 6.475042 9.979742 12.061820 1.158054 9.283241 32 H 3.328725 4.933639 5.913542 10.941378 2.140798 33 H 3.036094 2.721163 4.204821 9.491024 2.159728 34 H 3.997857 3.302551 3.914442 11.069116 2.200615 35 H 2.752179 5.337383 7.093705 9.272753 2.809999 36 H 4.032607 5.492253 6.787100 11.025746 2.769230 37 H 3.215108 6.409207 7.848722 10.085226 3.494362 38 H 3.798613 2.054951 4.152479 9.742909 1.936758 39 H 5.212533 3.575636 4.906676 11.446102 2.725144 40 H 7.583321 5.776816 5.185205 15.052510 4.715148 41 H 7.523225 5.201949 5.603921 13.908990 4.717967 42 H 6.402019 3.226326 2.155210 13.075809 3.916646 43 H 3.358726 7.324262 8.676903 7.724886 5.770721 44 H 7.266061 2.101914 2.151016 12.363434 4.910841 45 H 4.092531 8.464547 10.136463 5.635981 7.100437 46 H 2.469921 5.935630 8.095292 5.651433 4.806813 47 H 5.842852 9.923441 11.779744 3.488965 8.902711 48 H 4.861739 7.896935 10.098183 3.487767 7.225437 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840426 4.494163 17 C 3.548722 3.660774 1.395492 3.583429 4.888811 18 C 3.670999 4.425501 5.880543 4.269910 2.216367 19 C 4.441281 4.372692 2.449614 4.853834 5.829522 20 C 4.723229 4.816231 2.436807 4.643016 6.145021 21 C 4.797926 2.527923 3.431176 6.002909 5.394146 22 C 3.914102 4.506447 6.162369 4.777039 2.434717 23 C 5.056886 5.074129 2.788933 5.161708 6.512799 24 C 4.940130 5.573240 7.019835 5.312441 3.585361 25 C 5.598244 3.473894 4.010405 6.515989 6.180260 26 C 6.159330 6.718529 8.317238 6.569425 4.720264 27 C 5.225430 5.825532 7.025068 5.364851 4.127869 28 C 7.354489 7.858202 9.422649 7.643705 5.971467 29 C 6.588822 7.107294 8.299326 6.631911 5.513512 30 C 7.537652 8.026594 9.413859 7.669588 6.301486 31 C 8.921571 9.364595 10.722451 8.981597 7.721616 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897556 4.203640 3.033779 35 H 2.160619 4.172502 3.509747 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766533 3.750311 39 H 3.735349 3.917145 2.133605 3.577871 4.908518 40 H 5.159344 5.044443 3.426075 5.645402 6.479985 41 H 5.604232 5.735565 3.423560 5.339521 6.999166 42 H 4.942067 2.860788 3.752210 6.229836 5.529020 43 H 4.948849 5.364151 7.159068 5.825740 3.494276 44 H 6.457698 4.456991 4.797616 7.243172 7.037810 45 H 6.334169 6.888455 8.583712 6.863495 4.839126 46 H 4.581188 5.216641 6.173986 4.623313 3.728215 47 H 8.291632 8.766133 10.410426 8.612463 6.866414 48 H 7.060596 7.544529 8.550637 6.972526 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383902 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402348 4.185102 6.870472 4.129381 4.804879 22 C 6.652445 7.247169 1.368381 8.008083 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911139 7.745840 1.475048 9.258363 9.116999 25 C 4.534501 4.153210 7.384877 5.130985 4.785569 26 C 9.126021 9.106634 2.508039 10.487483 10.473714 27 C 8.099635 7.516354 2.484433 9.395703 8.888634 28 C 10.322055 10.101078 3.778905 11.674913 11.479502 29 C 9.423147 8.687906 3.763852 10.700851 10.047470 30 C 10.454450 9.913562 4.266656 11.771166 11.286219 31 C 11.808455 11.139270 5.704571 13.109712 12.500543 32 H 2.766012 3.846961 4.314984 3.986056 4.811904 33 H 4.123140 4.470985 3.660368 5.449163 5.722577 34 H 2.941984 4.210032 4.681551 4.229804 5.209820 35 H 4.550999 3.774216 4.071747 5.567071 4.933132 36 H 3.380581 2.959063 5.335419 4.155642 3.803339 37 H 4.574048 4.589828 4.289927 5.531755 5.540670 38 H 3.962583 2.851110 4.918155 5.012434 4.165156 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335827 4.693595 7.095683 3.997773 5.204831 43 H 7.568031 8.282260 2.213722 8.915173 9.545094 44 H 5.408741 4.672482 8.125408 5.877647 5.188095 45 H 9.249406 9.498262 2.735434 10.614254 10.840250 46 H 7.331042 6.551334 2.673530 8.582163 7.912594 47 H 11.258030 11.134452 4.655150 12.619839 12.511573 48 H 9.762360 8.771815 4.633909 10.984360 10.096435 21 22 23 24 25 21 C 0.000000 22 C 6.838240 0.000000 23 C 4.756483 8.826322 0.000000 24 C 7.935192 2.536643 9.768462 0.000000 25 C 2.091578 7.702563 5.217703 8.163428 0.000000 26 C 9.018933 3.022459 11.072257 1.401382 9.328763 27 C 8.101183 3.766798 9.714272 1.400870 7.981377 28 C 10.095385 4.404268 12.175055 2.421977 10.203076 29 C 9.282074 4.948111 10.949109 2.422059 8.982926 30 C 10.213349 5.202953 12.118633 2.791746 10.045097 31 C 11.475754 6.616688 13.395648 4.229677 11.164134 32 H 4.769702 4.230427 4.838901 5.697233 5.924830 33 H 3.245652 3.817515 6.102002 4.693271 3.888715 34 H 2.642699 4.445459 5.187964 5.972847 4.134719 35 H 6.321394 4.870232 5.693607 4.863812 6.510946 36 H 5.984400 5.798428 4.302189 6.375506 6.461834 37 H 6.875090 4.677666 5.930528 5.330736 7.535810 38 H 3.770805 5.622405 5.056710 5.623466 3.250875 39 H 4.680246 7.217221 3.372224 7.354260 4.237609 40 H 4.581646 8.524824 2.163075 9.987069 5.829759 41 H 5.641572 9.388890 2.141564 9.781129 5.299655 42 H 1.081186 6.862530 4.882251 8.274466 3.152496 43 H 7.558049 1.079927 9.796975 2.941676 8.488646 44 H 3.135929 8.551834 5.751152 8.775401 1.080509 45 H 9.163330 2.726803 11.317338 2.162019 9.695057 46 H 7.455952 4.031233 8.803516 2.146726 7.219782 47 H 10.969741 5.068012 13.169672 3.406306 11.139751 48 H 9.611368 5.890368 11.100875 3.406729 9.087267 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805470 6.152679 8.075682 7.531701 8.391816 33 H 5.793251 4.972756 6.892832 6.217108 7.073959 34 H 7.003604 6.440646 8.236070 7.761952 8.569104 35 H 6.184244 4.662829 7.124726 5.846210 6.978720 36 H 7.651241 6.349707 8.708963 7.585294 8.679101 37 H 6.461420 5.534576 7.555068 6.775337 7.690681 38 H 6.962307 5.267878 7.825220 6.357902 7.561300 39 H 8.745054 6.945653 9.631570 8.025276 9.311010 40 H 11.157980 10.231114 12.393773 11.563098 12.578299 41 H 11.162393 9.422330 12.094467 10.502115 11.793589 42 H 9.288453 8.601780 10.444505 9.837348 10.692757 43 H 2.915973 4.304292 4.246650 5.302445 5.276824 44 H 9.947456 8.449363 10.720962 9.341976 10.443062 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399620 3.328943 0.000000 34 H 9.947815 2.561955 1.782522 0.000000 35 H 8.227300 3.061646 4.270108 4.699878 0.000000 36 H 9.963693 2.502274 4.748160 4.521658 1.777465 37 H 9.003279 2.488041 4.909278 4.831444 1.774747 38 H 8.741818 4.038729 2.568322 3.507204 3.450933 39 H 10.468002 4.301450 4.513823 4.670691 3.444672 40 H 13.943338 4.520776 6.127507 4.696194 6.453140 41 H 12.943786 5.786142 6.577151 6.217228 5.484375 42 H 12.001850 4.678403 3.636344 2.534594 6.707239 43 H 6.618873 5.166485 4.632377 5.207297 5.932831 44 H 11.474002 6.864976 4.778355 5.186518 7.124873 45 H 4.587330 6.825722 5.997458 7.007458 6.639676 46 H 4.600625 5.592868 4.469410 5.940895 3.822429 47 H 2.674412 8.950993 7.787390 9.076041 8.139452 48 H 2.673186 8.068162 6.702902 8.301895 6.074559 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801384 0.000000 39 H 3.096285 4.633121 2.389498 0.000000 40 H 4.974711 6.200473 5.988231 4.955803 0.000000 41 H 4.460775 6.230385 4.724363 2.501723 4.297704 42 H 6.205029 6.991426 4.582135 5.346075 4.212815 43 H 6.842650 5.654773 6.600747 8.272179 9.365792 44 H 7.148665 8.296917 3.767895 4.598412 6.605084 45 H 7.950940 6.661184 7.482230 9.248845 11.196937 46 H 5.533694 4.945286 4.346762 5.923826 9.469198 47 H 9.689217 8.460590 8.859418 10.691149 13.301582 48 H 7.840816 7.199052 6.450531 8.003925 11.903153 41 42 43 44 45 41 H 0.000000 42 H 6.127693 0.000000 43 H 10.431287 7.513829 0.000000 44 H 5.502431 4.168940 9.341229 0.000000 45 H 11.600561 9.311114 2.266859 10.393056 0.000000 46 H 8.400486 8.023872 4.774206 7.656143 4.295454 47 H 13.147586 11.272077 4.702542 11.668140 2.461194 48 H 10.446483 10.257119 6.322333 9.331837 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617342 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303966304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2458 957. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000778 -0.000003148 -0.000001986 2 9 0.000000502 -0.000002420 -0.000000125 3 9 -0.000000302 0.000001266 0.000000659 4 8 -0.000000336 0.000001418 0.000000684 5 7 0.000000044 -0.000001134 0.000003096 6 7 0.000000130 -0.000000216 -0.000001569 7 7 -0.000000276 0.000000225 0.000003985 8 7 -0.000000080 -0.000001237 0.000005302 9 7 -0.000000477 0.000002734 -0.000001176 10 6 -0.000000006 0.000000003 0.000000270 11 6 0.000000197 -0.000000455 -0.000001550 12 6 0.000000194 -0.000001392 0.000001477 13 6 -0.000000106 0.000000354 0.000000372 14 6 -0.000000047 0.000001018 -0.000002745 15 6 0.000000319 -0.000001071 -0.000001662 16 6 0.000000179 -0.000000874 0.000000182 17 6 -0.000000448 0.000001940 0.000000690 18 6 0.000000326 -0.000001124 -0.000001711 19 6 0.000000116 -0.000000615 0.000000264 20 6 -0.000000518 0.000002258 0.000000789 21 6 0.000000183 -0.000002025 0.000003925 22 6 0.000000698 -0.000002752 -0.000001926 23 6 -0.000000243 0.000000981 0.000000571 24 6 0.000000162 -0.000000304 -0.000001600 25 6 -0.000000351 0.000000119 0.000005285 26 6 0.000000391 -0.000001122 -0.000002014 27 6 -0.000000196 0.000001337 -0.000001109 28 6 0.000000201 -0.000000332 -0.000001978 29 6 -0.000000308 0.000002111 -0.000000927 30 6 -0.000000134 0.000001283 -0.000001400 31 6 -0.000000501 0.000002067 -0.000001181 32 1 0.000000421 -0.000001430 -0.000001918 33 1 0.000000196 -0.000001431 0.000001592 34 1 0.000000474 -0.000002592 0.000001043 35 1 -0.000000271 0.000002004 -0.000002394 36 1 -0.000000142 0.000001476 -0.000002681 37 1 0.000000110 0.000000662 -0.000004017 38 1 -0.000000437 0.000001537 0.000001886 39 1 -0.000000654 0.000002908 0.000000844 40 1 0.000000328 -0.000001604 0.000000101 41 1 -0.000000788 0.000003478 0.000001024 42 1 0.000000434 -0.000003138 0.000003464 43 1 0.000000909 -0.000003734 -0.000002080 44 1 -0.000000595 0.000001033 0.000006233 45 1 0.000000643 -0.000002388 -0.000002449 46 1 -0.000000369 0.000001956 -0.000000766 47 1 0.000000329 -0.000000997 -0.000002232 48 1 -0.000000676 0.000003366 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001714 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 0.000000022 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 104 DE= -2.55D-11 DEPred=-2.88D-12 R= 8.83D+00 Trust test= 8.83D+00 RLast= 7.65D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00093 0.00264 0.00332 0.00461 0.00592 Eigenvalues --- 0.00882 0.00943 0.01337 0.01483 0.01495 Eigenvalues --- 0.01589 0.01846 0.01968 0.02093 0.02112 Eigenvalues --- 0.02148 0.02154 0.02187 0.02189 0.02197 Eigenvalues --- 0.02199 0.02210 0.02216 0.02235 0.02242 Eigenvalues --- 0.02272 0.02278 0.02287 0.02308 0.02472 Eigenvalues --- 0.02500 0.02572 0.02782 0.02897 0.04071 Eigenvalues --- 0.04886 0.05126 0.05298 0.05636 0.05697 Eigenvalues --- 0.05725 0.05833 0.06730 0.07020 0.07231 Eigenvalues --- 0.07787 0.08473 0.08870 0.09254 0.12305 Eigenvalues --- 0.14302 0.15012 0.15101 0.15919 0.15986 Eigenvalues --- 0.15995 0.16000 0.16005 0.16009 0.16016 Eigenvalues --- 0.16023 0.16050 0.16096 0.16293 0.17252 Eigenvalues --- 0.17544 0.20037 0.20411 0.21014 0.21985 Eigenvalues --- 0.22474 0.22755 0.22991 0.23673 0.24102 Eigenvalues --- 0.24260 0.24504 0.24908 0.24980 0.25115 Eigenvalues --- 0.25419 0.25969 0.26410 0.26893 0.27934 Eigenvalues --- 0.28497 0.28975 0.29851 0.31036 0.31588 Eigenvalues --- 0.32546 0.33684 0.34056 0.34247 0.34564 Eigenvalues --- 0.34577 0.34625 0.34935 0.35080 0.35223 Eigenvalues --- 0.35465 0.35485 0.35546 0.35619 0.35675 Eigenvalues --- 0.35711 0.35757 0.35941 0.36220 0.36543 Eigenvalues --- 0.37054 0.40054 0.40987 0.42081 0.42609 Eigenvalues --- 0.42986 0.43442 0.44291 0.45995 0.46272 Eigenvalues --- 0.46609 0.46872 0.47327 0.47536 0.47716 Eigenvalues --- 0.48302 0.49511 0.50287 0.50608 0.52326 Eigenvalues --- 0.52946 0.53337 0.55291 0.56521 0.60586 Eigenvalues --- 0.63457 0.66005 1.29986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.03114198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.32207374D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 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2.10960 A59 2.25230 0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 -0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 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-0.00000 -0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 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 0.000012 0.000004 NO Predicted change in Energy=-2.423751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550201 2.613109 2 9 0 -3.555645 -0.925069 1.740152 3 9 0 -6.938558 -0.986907 -1.491893 4 8 0 -0.783423 0.307296 -1.221389 5 7 0 -2.204371 2.004699 0.784796 6 7 0 1.569347 -1.036717 0.238607 7 7 0 -1.995115 2.742745 -0.324922 8 7 0 -3.830445 3.466168 0.764862 9 7 0 8.697236 0.779530 -1.731521 10 6 0 -1.506738 -0.179284 -0.116396 11 6 0 -0.867490 -1.537573 0.291262 12 6 0 -1.388232 0.834173 1.047358 13 6 0 -2.976244 -0.397448 -0.489807 14 6 0 -0.783590 -2.491022 -0.903359 15 6 0 0.498885 -1.349163 0.899718 16 6 0 -3.934664 -0.764750 0.452941 17 6 0 -3.420147 -0.237126 -1.803065 18 6 0 2.669327 -0.932456 1.066500 19 6 0 -5.270032 -0.968952 0.152476 20 6 0 -4.751847 -0.432983 -2.158338 21 6 0 -3.307322 2.438461 1.413076 22 6 0 2.416522 -1.173427 2.389560 23 6 0 -5.651657 -0.795633 -1.169338 24 6 0 3.974137 -0.574150 0.479257 25 6 0 -2.994035 3.608056 -0.292385 26 6 0 5.158278 -0.666223 1.223034 27 6 0 4.034638 -0.132345 -0.848744 28 6 0 6.375588 -0.316918 0.660465 29 6 0 5.247487 0.217970 -1.422715 30 6 0 6.421315 0.127342 -0.666639 31 6 0 7.682006 0.488586 -1.256389 32 1 0 -1.519267 -1.969130 1.058044 33 1 0 -0.343985 1.144549 1.132562 34 1 0 -1.719508 0.407361 1.993885 35 1 0 -0.125529 -2.073256 -1.665984 36 1 0 -1.773741 -2.651098 -1.336019 37 1 0 -0.383467 -3.455165 -0.582691 38 1 0 -1.026873 1.242037 -1.341389 39 1 0 -2.694940 0.040119 -2.559028 40 1 0 -5.980308 -1.249812 0.919825 41 1 0 -5.093302 -0.309544 -3.178879 42 1 0 -3.675454 1.985353 2.323095 43 1 0 3.095860 -1.143125 3.228502 44 1 0 -3.115526 4.364847 -1.053967 45 1 0 5.135488 -1.024436 2.246410 46 1 0 3.117853 -0.065229 -1.422376 47 1 0 7.289726 -0.391373 1.238458 48 1 0 5.291199 0.562042 -2.449944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445422 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531022 4.239654 6.295540 0.000000 5 N 4.975605 3.364846 6.045292 2.987482 0.000000 6 N 2.561240 5.341596 8.682256 3.077903 4.877446 7 N 5.885741 4.489170 6.301568 2.864134 1.349064 8 N 7.045232 4.506625 5.880748 4.817469 2.186414 9 N 9.345178 12.848784 15.737083 9.506110 11.255128 10 C 3.802550 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351437 2.387200 3.818183 12 C 3.569850 2.876209 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826786 14 C 3.953188 4.138194 6.363361 2.816332 5.007993 15 C 1.744521 4.162379 7.820908 2.981152 4.309199 16 C 5.225503 1.351396 3.585403 3.725988 3.282361 17 C 6.219729 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261321 9.942827 4.323529 5.697295 19 C 6.536948 2.337041 2.342702 4.862712 4.317488 20 C 7.373947 4.107466 2.352166 4.144186 4.592818 21 C 5.820452 3.388506 5.775627 4.225202 1.341412 22 C 1.715252 6.012503 10.130054 5.046895 5.833387 23 C 7.480780 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642684 11.096969 5.128696 6.702073 25 C 7.009172 4.999583 6.173473 4.079813 2.086778 26 C 4.698377 8.733091 12.401900 6.498212 7.844392 27 C 4.972930 8.058734 11.025196 4.852408 6.794162 28 C 6.073655 10.008245 13.503630 7.428490 8.889379 29 C 6.290338 9.423662 12.245661 6.034931 7.974691 30 C 6.755901 10.316973 13.431635 7.228304 8.946149 31 C 8.189584 11.715907 14.696715 8.467442 10.208109 32 H 2.789339 2.387922 6.069239 3.304451 4.041702 33 H 3.266255 3.868752 7.410754 2.536767 2.078902 34 H 3.217815 2.282794 6.429084 3.350262 2.061184 35 H 4.400584 4.968480 6.901292 2.509486 5.192074 36 H 4.818519 3.951858 5.428551 3.121853 5.134175 37 H 3.891702 4.675436 7.063156 3.837188 5.915727 38 H 5.159554 4.537283 6.319721 0.973349 2.547316 39 H 6.419037 4.489471 4.494647 2.348309 3.909142 40 H 6.954454 2.580191 2.608400 5.832409 4.986761 41 H 8.326223 5.190388 2.590311 4.773605 5.423317 42 H 5.678134 2.970645 5.834066 4.872688 2.128573 43 H 2.451377 6.819476 11.090360 6.078988 6.631210 44 H 7.964967 5.998668 6.591557 4.682996 3.127547 45 H 4.424012 8.706432 12.639577 6.988036 8.073754 46 H 4.904939 7.434816 10.098799 3.924173 6.122278 47 H 6.774502 10.870078 14.500123 8.468455 9.802288 48 H 7.116495 9.901266 12.364630 6.202845 8.290258 6 7 8 9 10 6 N 0.000000 7 N 5.225638 0.000000 8 N 7.050580 2.253753 0.000000 9 N 7.614916 10.961711 13.053456 0.000000 10 C 3.213023 2.969891 4.411978 10.375405 0.000000 11 C 2.488333 4.469044 5.834452 10.047119 1.555562 12 C 3.591877 2.427778 3.601611 10.461444 1.547728 13 C 4.647757 3.294028 4.151071 11.798188 1.531822 14 C 2.992558 5.403212 6.895970 10.063221 2.546839 15 C 1.296372 4.946059 6.476782 8.869482 2.534488 16 C 5.514893 4.082823 4.243681 12.912071 2.561590 17 C 5.450029 3.618737 4.525149 12.160167 2.551340 18 C 1.380664 6.099195 7.854038 6.862616 4.405227 19 C 6.840257 4.972895 4.702948 14.201802 3.854640 20 C 6.787292 4.587618 4.959583 13.510373 3.842477 21 C 6.102306 2.198889 1.322884 12.519982 3.526184 22 C 2.315814 6.493640 7.949219 7.761747 4.760263 23 C 7.360933 5.157854 5.022040 14.446034 4.320756 24 C 2.460670 6.876080 8.793022 5.387731 5.527270 25 C 6.533018 1.321992 1.355537 12.114351 4.072710 26 C 3.739892 8.073925 9.903723 4.831544 6.815689 27 C 2.842161 6.700631 8.798440 4.832249 5.589757 28 C 4.878117 8.966672 10.885116 3.509109 7.921712 29 C 4.226458 7.748221 9.886614 3.508771 6.890851 30 C 5.071104 8.820057 10.876375 2.595985 7.953037 31 C 6.475041 9.979756 12.061839 1.158054 9.283245 32 H 3.328725 4.933639 5.913541 10.941377 2.140798 33 H 3.036103 2.721162 4.204821 9.491042 2.159728 34 H 3.997865 3.302551 3.914442 11.069133 2.200615 35 H 2.752178 5.337384 7.093704 9.272749 2.809999 36 H 4.032606 5.492256 6.787096 11.025742 2.769231 37 H 3.215105 6.409208 7.848720 10.085217 3.494362 38 H 3.798614 2.054951 4.152477 9.742916 1.936758 39 H 5.212531 3.575636 4.906672 11.446098 2.725144 40 H 7.583321 5.776822 5.185210 15.052513 4.715148 41 H 7.523222 5.201952 5.603918 13.908984 4.717967 42 H 6.402026 3.226326 2.155210 13.075831 3.916644 43 H 3.358726 7.324264 8.676912 7.724885 5.770722 44 H 7.266063 2.101914 2.151016 12.363451 4.910841 45 H 4.092528 8.464568 10.136492 5.635981 7.100443 46 H 2.469924 5.935619 8.095284 5.651433 4.806811 47 H 5.842851 9.923464 11.779776 3.488965 8.902718 48 H 4.861740 7.896934 10.098184 3.487766 7.225438 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059706 0.000000 15 C 1.507547 2.889631 3.861743 2.489913 0.000000 16 C 3.167168 3.064997 1.393648 3.840421 4.494164 17 C 3.548722 3.660774 1.395492 3.583427 4.888811 18 C 3.670999 4.425509 5.880544 4.269908 2.216367 19 C 4.441280 4.372693 2.449614 4.853827 5.829522 20 C 4.723229 4.816231 2.436807 4.643012 6.145021 21 C 4.797926 2.527923 3.431175 6.002907 5.394149 22 C 3.914102 4.506453 6.162372 4.777038 2.434717 23 C 5.056885 5.074130 2.788933 5.161702 6.512799 24 C 4.940130 5.573250 7.019836 5.312438 3.585361 25 C 5.598244 3.473894 4.010406 6.515989 6.180261 26 C 6.159329 6.718545 8.317242 6.569417 4.720263 27 C 5.225432 5.825537 7.025068 5.364854 4.127870 28 C 7.354488 7.858219 9.422652 7.643697 5.971467 29 C 6.588823 7.107302 8.299326 6.631912 5.513513 30 C 7.537652 8.026607 9.413861 7.669585 6.301485 31 C 8.921571 9.364609 10.722453 8.981593 7.721616 32 H 1.094993 2.806385 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642584 34 H 2.721696 1.089874 2.897556 4.203639 3.033784 35 H 2.160619 4.172504 3.509743 1.090490 2.738070 36 H 2.170086 4.239837 2.690915 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766535 3.750309 39 H 3.735350 3.917145 2.133605 3.577872 4.908517 40 H 5.159342 5.044445 3.426075 5.645394 6.479986 41 H 5.604232 5.735565 3.423560 5.339518 6.999165 42 H 4.942066 2.860788 3.752207 6.229833 5.529024 43 H 4.948849 5.364157 7.159071 5.825739 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037810 45 H 6.334166 6.888475 8.583717 6.863484 4.839124 46 H 4.581191 5.216639 6.173984 4.623323 3.728217 47 H 8.291630 8.766153 10.410431 8.612453 6.866413 48 H 7.060598 7.544533 8.550636 6.972531 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634552 6.767539 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402349 4.185099 6.870482 4.129383 4.804877 22 C 6.652449 7.247170 1.368381 8.008087 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911142 7.745839 1.475048 9.258365 9.116997 25 C 4.534504 4.153209 7.384883 5.130990 4.785571 26 C 9.126026 9.106634 2.508039 10.487487 10.473713 27 C 8.099636 7.516350 2.484433 9.395703 8.888630 28 C 10.322060 10.101078 3.778905 11.674916 11.479501 29 C 9.423149 8.687903 3.763852 10.700851 10.047466 30 C 10.454453 9.913560 4.266656 11.771168 11.286217 31 C 11.808458 11.139269 5.704570 13.109714 12.500540 32 H 2.766013 3.846964 4.314984 3.986057 4.811906 33 H 4.123140 4.470985 3.660377 5.449164 5.722577 34 H 2.941984 4.210031 4.681562 4.229804 5.209819 35 H 4.550993 3.774211 4.071746 5.567063 4.933125 36 H 3.380573 2.959062 5.335418 4.155632 3.803335 37 H 4.574043 4.589827 4.289923 5.531748 5.540667 38 H 3.962583 2.851110 4.918155 5.012435 4.165157 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656698 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335826 4.693591 7.095695 3.997773 5.204827 43 H 7.568037 8.282261 2.213722 8.915179 9.545096 44 H 5.408745 4.672482 8.125412 5.877653 5.188097 45 H 9.249413 9.498263 2.735434 10.614258 10.840250 46 H 7.331040 6.551330 2.673530 8.582161 7.912589 47 H 11.258036 11.134452 4.655150 12.619844 12.511572 48 H 9.762360 8.771811 4.633909 10.984359 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838249 0.000000 23 C 4.756483 8.826324 0.000000 24 C 7.935206 2.536643 9.768461 0.000000 25 C 2.091578 7.702567 5.217708 8.163437 0.000000 26 C 9.018956 3.022460 11.072258 1.401382 9.328782 27 C 8.101188 3.766797 9.714270 1.400870 7.981377 28 C 10.095409 4.404268 12.175055 2.421977 10.203097 29 C 9.282082 4.948110 10.949106 2.422059 8.982930 30 C 10.213367 5.202953 12.118632 2.791746 10.045111 31 C 11.475774 6.616688 13.395647 4.229677 11.164151 32 H 4.769701 4.230427 4.838902 5.697232 5.924830 33 H 3.245653 3.817520 6.102002 4.693284 3.888715 34 H 2.642699 4.445469 5.187964 5.972860 4.134719 35 H 6.321393 4.870232 5.693599 4.863810 6.510946 36 H 5.984396 5.798427 4.302182 6.375504 6.461834 37 H 6.875088 4.677664 5.930522 5.330731 7.535810 38 H 3.770803 5.622404 5.056711 5.623468 3.250875 39 H 4.680242 7.217220 3.372224 7.354257 4.237606 40 H 4.581649 8.524829 2.163075 9.987072 5.829765 41 H 5.641569 9.388890 2.141564 9.781126 5.299656 42 H 1.081186 6.862542 4.882249 8.274481 3.152496 43 H 7.558060 1.079927 9.796979 2.941675 8.488651 44 H 3.135929 8.551837 5.751158 8.775408 1.080509 45 H 9.163359 2.726805 11.317340 2.162018 9.695082 46 H 7.455946 4.031232 8.803512 2.146726 7.219771 47 H 10.969771 5.068013 13.169673 3.406306 11.139778 48 H 9.611370 5.890367 11.100871 3.406729 9.087265 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805468 6.152681 8.075680 7.531702 8.391816 33 H 5.793270 4.972763 6.892853 6.217118 7.073975 34 H 7.003623 6.440653 8.236089 7.761961 8.569118 35 H 6.184237 4.662833 7.124719 5.846213 6.978717 36 H 7.651233 6.349710 8.708956 7.585296 8.679098 37 H 6.461406 5.534579 7.555055 6.775338 7.690674 38 H 6.962314 5.267876 7.825228 6.357902 7.561305 39 H 8.745053 6.945649 9.631568 8.025272 9.311007 40 H 11.157984 10.231115 12.393778 11.563099 12.578302 41 H 11.162390 9.422325 12.094464 10.502109 11.793584 42 H 9.288478 8.601786 10.444532 9.837358 10.692776 43 H 2.915975 4.304290 4.246651 5.302443 5.276823 44 H 9.947474 8.449361 10.720982 9.341978 10.443075 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399637 3.328940 0.000000 34 H 9.947831 2.561953 1.782522 0.000000 35 H 8.227297 3.061646 4.270112 4.699880 0.000000 36 H 9.963690 2.502274 4.748161 4.521656 1.777465 37 H 9.003271 2.488042 4.909279 4.831444 1.774747 38 H 8.741824 4.038729 2.568322 3.507204 3.450935 39 H 10.467999 4.301453 4.513822 4.670690 3.444670 40 H 13.943341 4.520775 6.127509 4.696195 6.453131 41 H 12.943781 5.786144 6.577151 6.217228 5.484368 42 H 12.001871 4.678401 3.636345 2.534594 6.707237 43 H 6.618872 5.166485 4.632381 5.207307 5.932831 44 H 11.474017 6.864976 4.778354 5.186518 7.124873 45 H 4.587330 6.825718 5.997481 7.007480 6.639665 46 H 4.600625 5.592871 4.469407 5.940896 3.822440 47 H 2.674412 8.950990 7.787414 9.076064 8.139443 48 H 2.673186 8.068164 6.702907 8.301901 6.074565 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964132 4.801385 0.000000 39 H 3.096289 4.633122 2.389497 0.000000 40 H 4.974700 6.200465 5.988232 4.955803 0.000000 41 H 4.460772 6.230383 4.724364 2.501723 4.297704 42 H 6.205023 6.991424 4.582134 5.346070 4.212816 43 H 6.842649 5.654771 6.600745 8.272178 9.365799 44 H 7.148666 8.296917 3.767894 4.598410 6.605091 45 H 7.950929 6.661165 7.482239 9.248844 11.196943 46 H 5.533703 4.945299 4.346753 5.923820 9.469197 47 H 9.689207 8.460573 8.859428 10.691148 13.301588 48 H 7.840822 7.199057 6.450529 8.003919 11.903153 41 42 43 44 45 41 H 0.000000 42 H 6.127688 0.000000 43 H 10.431287 7.513842 0.000000 44 H 5.502433 4.168940 9.341232 0.000000 45 H 11.600559 9.311144 2.266865 10.393080 0.000000 46 H 8.400480 8.023869 4.774203 7.656130 4.295454 47 H 13.147583 11.272109 4.702544 11.668167 2.461194 48 H 10.446476 10.257124 6.322330 9.331833 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6299876256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000795 -0.000003165 -0.000001946 2 9 0.000000492 -0.000002410 -0.000000137 3 9 -0.000000305 0.000001294 0.000000673 4 8 -0.000000370 0.000001400 0.000000700 5 7 -0.000000001 -0.000001177 0.000003024 6 7 0.000000169 -0.000000204 -0.000001584 7 7 -0.000000263 0.000000276 0.000003854 8 7 -0.000000014 -0.000001265 0.000005334 9 7 -0.000000494 0.000002776 -0.000001150 10 6 0.000000008 0.000000011 0.000000253 11 6 0.000000147 -0.000000410 -0.000001546 12 6 0.000000261 -0.000001461 0.000001463 13 6 -0.000000101 0.000000386 0.000000411 14 6 -0.000000040 0.000001021 -0.000002750 15 6 0.000000352 -0.000001077 -0.000001693 16 6 0.000000183 -0.000000873 0.000000234 17 6 -0.000000467 0.000001918 0.000000652 18 6 0.000000315 -0.000001135 -0.000001719 19 6 0.000000098 -0.000000601 0.000000245 20 6 -0.000000512 0.000002265 0.000000799 21 6 0.000000082 -0.000001924 0.000004027 22 6 0.000000699 -0.000002768 -0.000001936 23 6 -0.000000237 0.000000968 0.000000558 24 6 0.000000168 -0.000000305 -0.000001608 25 6 -0.000000328 0.000000037 0.000005315 26 6 0.000000323 -0.000001162 -0.000002009 27 6 -0.000000250 0.000001301 -0.000001038 28 6 0.000000194 -0.000000344 -0.000001854 29 6 -0.000000404 0.000002112 -0.000001002 30 6 -0.000000165 0.000001286 -0.000001362 31 6 -0.000000307 0.000002075 -0.000001289 32 1 0.000000407 -0.000001435 -0.000001921 33 1 0.000000211 -0.000001412 0.000001603 34 1 0.000000455 -0.000002606 0.000001042 35 1 -0.000000264 0.000002010 -0.000002399 36 1 -0.000000133 0.000001472 -0.000002673 37 1 0.000000119 0.000000667 -0.000004016 38 1 -0.000000424 0.000001556 0.000001891 39 1 -0.000000647 0.000002892 0.000000839 40 1 0.000000326 -0.000001591 0.000000104 41 1 -0.000000785 0.000003481 0.000001034 42 1 0.000000436 -0.000003153 0.000003465 43 1 0.000000890 -0.000003717 -0.000002090 44 1 -0.000000592 0.000001015 0.000006235 45 1 0.000000645 -0.000002359 -0.000002480 46 1 -0.000000365 0.000001939 -0.000000769 47 1 0.000000355 -0.000000970 -0.000002231 48 1 -0.000000664 0.000003369 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000027 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 105 DE= 7.28D-12 DEPred=-2.42D-12 R=-3.00D+00 Trust test=-3.00D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 Eigenvalues --- 0.00094 0.00262 0.00350 0.00468 0.00590 Eigenvalues --- 0.00876 0.00938 0.01320 0.01486 0.01496 Eigenvalues --- 0.01585 0.01846 0.01966 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02187 0.02190 0.02196 Eigenvalues --- 0.02200 0.02210 0.02215 0.02235 0.02241 Eigenvalues --- 0.02272 0.02278 0.02288 0.02309 0.02474 Eigenvalues --- 0.02500 0.02553 0.02786 0.02887 0.04070 Eigenvalues --- 0.04885 0.05112 0.05297 0.05636 0.05697 Eigenvalues --- 0.05726 0.05829 0.06730 0.07024 0.07129 Eigenvalues --- 0.07792 0.08467 0.08892 0.09272 0.12249 Eigenvalues --- 0.14330 0.14980 0.15153 0.15918 0.15981 Eigenvalues --- 0.15993 0.16000 0.16005 0.16008 0.16015 Eigenvalues --- 0.16023 0.16049 0.16094 0.16285 0.17255 Eigenvalues --- 0.17580 0.20033 0.20415 0.21045 0.21990 Eigenvalues --- 0.22484 0.22758 0.22969 0.23667 0.24081 Eigenvalues --- 0.24258 0.24499 0.24911 0.24982 0.25116 Eigenvalues --- 0.25401 0.25962 0.26393 0.26877 0.27957 Eigenvalues --- 0.28431 0.28973 0.29848 0.31077 0.31556 Eigenvalues --- 0.32575 0.33685 0.34050 0.34255 0.34561 Eigenvalues --- 0.34578 0.34638 0.34937 0.35080 0.35216 Eigenvalues --- 0.35459 0.35485 0.35532 0.35612 0.35674 Eigenvalues --- 0.35704 0.35756 0.35942 0.36217 0.36558 Eigenvalues --- 0.37016 0.40036 0.40922 0.42082 0.42594 Eigenvalues --- 0.43034 0.43451 0.44304 0.45954 0.46191 Eigenvalues --- 0.46593 0.46826 0.47272 0.47502 0.47705 Eigenvalues --- 0.48262 0.49494 0.50051 0.50579 0.52306 Eigenvalues --- 0.52942 0.53311 0.55269 0.56524 0.60532 Eigenvalues --- 0.63455 0.65984 1.29900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.18134137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.44681938D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 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1.25933 D48 -3.04282 0.00000 0.00000 0.00000 0.00000 -3.04281 D49 0.09997 0.00000 0.00000 0.00000 0.00000 0.09997 D50 1.18202 0.00000 0.00000 0.00000 0.00000 1.18203 D51 -1.95838 -0.00000 0.00000 0.00000 0.00000 -1.95837 D52 -0.93679 0.00000 0.00000 0.00000 0.00000 -0.93679 D53 2.20599 0.00000 0.00000 0.00000 0.00000 2.20599 D54 1.10601 -0.00000 0.00000 -0.00000 -0.00000 1.10601 D55 -0.99515 -0.00000 0.00000 -0.00000 -0.00000 -0.99515 D56 -3.08743 -0.00000 0.00000 -0.00000 -0.00000 -3.08743 D57 -1.06322 0.00000 0.00000 0.00000 0.00000 -1.06322 D58 3.11880 0.00000 0.00000 0.00000 0.00000 3.11880 D59 1.02653 0.00000 0.00000 0.00000 0.00000 1.02653 D60 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D61 1.05303 0.00000 0.00000 -0.00000 -0.00000 1.05303 D62 -1.03924 -0.00000 0.00000 -0.00000 -0.00000 -1.03925 D63 1.86189 -0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28313 0.00000 0.00000 0.00000 0.00000 -1.28313 D65 -2.25656 -0.00000 0.00000 -0.00000 -0.00000 -2.25656 D66 0.88160 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0.00000 -0.00699 D85 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D86 -3.12667 0.00000 0.00000 -0.00000 -0.00000 -3.12667 D87 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95731 -0.00000 0.00000 -0.00003 -0.00003 -2.95734 D90 0.18435 -0.00000 0.00000 -0.00003 -0.00003 0.18432 D91 0.19240 -0.00000 0.00000 -0.00003 -0.00003 0.19238 D92 -2.94912 -0.00000 0.00000 -0.00002 -0.00002 -2.94915 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14105 D94 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02102 0.00000 0.00000 -0.00000 -0.00000 0.02102 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 -0.00000 -0.00000 -3.12064 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D107 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01064 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13413 D120 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.085303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550211 2.613104 2 9 0 -3.555643 -0.925068 1.740152 3 9 0 -6.938563 -0.986892 -1.491887 4 8 0 -0.783424 0.307293 -1.221393 5 7 0 -2.204364 2.004695 0.784798 6 7 0 1.569346 -1.036723 0.238603 7 7 0 -1.995112 2.742742 -0.324920 8 7 0 -3.830435 3.466167 0.764872 9 7 0 8.697232 0.779544 -1.731515 10 6 0 -1.506737 -0.179287 -0.116399 11 6 0 -0.867491 -1.537579 0.291255 12 6 0 -1.388227 0.834167 1.047356 13 6 0 -2.976244 -0.397448 -0.489808 14 6 0 -0.783591 -2.491024 -0.903369 15 6 0 0.498884 -1.349172 0.899712 16 6 0 -3.934664 -0.764747 0.452942 17 6 0 -3.420149 -0.237123 -1.803065 18 6 0 2.669325 -0.932461 1.066498 19 6 0 -5.270033 -0.968944 0.152479 20 6 0 -4.751851 -0.432975 -2.158336 21 6 0 -3.307312 2.438458 1.413083 22 6 0 2.416518 -1.173435 2.389557 23 6 0 -5.651660 -0.795622 -1.169334 24 6 0 3.974135 -0.574152 0.479257 25 6 0 -2.994030 3.608054 -0.292378 26 6 0 5.158272 -0.666195 1.223044 27 6 0 4.034640 -0.132374 -0.848752 28 6 0 6.375582 -0.316886 0.660477 29 6 0 5.247489 0.217944 -1.422723 30 6 0 6.421313 0.127347 -0.666636 31 6 0 7.682003 0.488595 -1.256385 32 1 0 -1.519269 -1.969137 1.058035 33 1 0 -0.343979 1.144542 1.132558 34 1 0 -1.719500 0.407354 1.993883 35 1 0 -0.125529 -2.073256 -1.665992 36 1 0 -1.773741 -2.651098 -1.336030 37 1 0 -0.383468 -3.455168 -0.582703 38 1 0 -1.026872 1.242035 -1.341391 39 1 0 -2.694943 0.040120 -2.559029 40 1 0 -5.980309 -1.249802 0.919830 41 1 0 -5.093307 -0.309534 -3.178875 42 1 0 -3.675441 1.985350 2.323104 43 1 0 3.095855 -1.143135 3.228501 44 1 0 -3.115523 4.364845 -1.053960 45 1 0 5.135479 -1.024385 2.246428 46 1 0 3.117859 -0.065281 -1.422393 47 1 0 7.289716 -0.391317 1.238479 48 1 0 5.291204 0.561996 -2.449958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531023 4.239654 6.295540 0.000000 5 N 4.975601 3.364843 6.045289 2.987482 0.000000 6 N 2.561240 5.341594 8.682257 3.077904 4.877442 7 N 5.885739 4.489166 6.301562 2.864134 1.349064 8 N 7.045226 4.506621 5.880744 4.817469 2.186414 9 N 9.345178 12.848779 15.737084 9.506108 11.255116 10 C 3.802548 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351438 2.387200 3.818183 12 C 3.569846 2.876208 6.369477 2.406367 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826784 14 C 3.953189 4.138199 6.363367 2.816330 5.007993 15 C 1.744521 4.162378 7.820908 2.981153 4.309197 16 C 5.225499 1.351396 3.585403 3.725988 3.282358 17 C 6.219727 3.611927 3.610847 2.754461 3.633306 18 C 2.534987 6.261317 9.942827 4.323530 5.697288 19 C 6.536944 2.337041 2.342702 4.862712 4.317485 20 C 7.373945 4.107466 2.352166 4.144186 4.592817 21 C 5.820446 3.388502 5.775626 4.225203 1.341412 22 C 1.715252 6.012497 10.130052 5.046895 5.833380 23 C 7.480777 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642680 11.096970 5.128696 6.702064 25 C 7.009169 4.999578 6.173466 4.079813 2.086778 26 C 4.698377 8.733083 12.401899 6.498207 7.844369 27 C 4.972931 8.058733 11.025198 4.852412 6.794169 28 C 6.073655 10.008237 13.503630 7.428485 8.889357 29 C 6.290338 9.423661 12.245663 6.034934 7.974694 30 C 6.755902 10.316969 13.431636 7.228303 8.946139 31 C 8.189585 11.715902 14.696716 8.467440 10.208097 32 H 2.789340 2.387924 6.069238 3.304451 4.041702 33 H 3.266255 3.868752 7.410753 2.536766 2.078902 34 H 3.217808 2.282794 6.429085 3.350262 2.061184 35 H 4.400584 4.968484 6.901299 2.509483 5.192072 36 H 4.818520 3.951867 5.428559 3.121850 5.134175 37 H 3.891703 4.675441 7.063162 3.837187 5.915727 38 H 5.159555 4.537282 6.319719 0.973349 2.547317 39 H 6.419036 4.489471 4.494647 2.348309 3.909143 40 H 6.954450 2.580191 2.608400 5.832409 4.986757 41 H 8.326221 5.190388 2.590311 4.773605 5.423316 42 H 5.678125 2.970643 5.834067 4.872689 2.128573 43 H 2.451376 6.819469 11.090356 6.078988 6.631201 44 H 7.964965 5.998663 6.591548 4.682996 3.127547 45 H 4.424012 8.706422 12.639577 6.988030 8.073722 46 H 4.904940 7.434820 10.098802 3.924183 6.122299 47 H 6.774502 10.870068 14.500122 8.468448 9.802258 48 H 7.116496 9.901267 12.364633 6.202850 8.290270 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050576 2.253753 0.000000 9 N 7.614916 10.961700 13.053442 0.000000 10 C 3.213022 2.969889 4.411978 10.375401 0.000000 11 C 2.488333 4.469043 5.834452 10.047118 1.555562 12 C 3.591873 2.427778 3.601611 10.461433 1.547727 13 C 4.647757 3.294025 4.151070 11.798186 1.531822 14 C 2.992558 5.403211 6.895970 10.063222 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514893 4.082819 4.243678 12.912068 2.561590 17 C 5.450031 3.618734 4.525151 12.160167 2.551339 18 C 1.380664 6.099191 7.854031 6.862616 4.405225 19 C 6.840257 4.972889 4.702943 14.201801 3.854640 20 C 6.787294 4.587614 4.959583 13.510375 3.842477 21 C 6.102301 2.198889 1.322884 12.519967 3.526184 22 C 2.315814 6.493636 7.949210 7.761748 4.760261 23 C 7.360934 5.157849 5.022037 14.446034 4.320756 24 C 2.460670 6.876074 8.793013 5.387731 5.527267 25 C 6.533016 1.321992 1.355537 12.114339 4.072710 26 C 3.739894 8.073905 9.903696 4.831544 6.815683 27 C 2.842158 6.700641 8.798448 4.832249 5.589758 28 C 4.878119 8.966651 10.885090 3.509109 7.921705 29 C 4.226456 7.748228 9.886619 3.508771 6.890852 30 C 5.071104 8.820048 10.876363 2.595985 7.953034 31 C 6.475041 9.979747 12.061826 1.158054 9.283242 32 H 3.328725 4.933639 5.913541 10.941377 2.140798 33 H 3.036097 2.721162 4.204821 9.491029 2.159727 34 H 3.997859 3.302552 3.914442 11.069120 2.200615 35 H 2.752178 5.337382 7.093704 9.272749 2.809998 36 H 4.032606 5.492254 6.787099 11.025743 2.769231 37 H 3.215105 6.409206 7.848721 10.085221 3.494362 38 H 3.798614 2.054951 4.152478 9.742910 1.936758 39 H 5.212532 3.575636 4.906675 11.446099 2.725144 40 H 7.583321 5.776816 5.185204 15.052511 4.715148 41 H 7.523225 5.201948 5.603919 13.908987 4.717967 42 H 6.402020 3.226326 2.155210 13.075815 3.916645 43 H 3.358726 7.324259 8.676902 7.724887 5.770720 44 H 7.266062 2.101913 2.151016 12.363440 4.910840 45 H 4.092532 8.464538 10.136453 5.635980 7.100435 46 H 2.469919 5.935647 8.095310 5.651433 4.806818 47 H 5.842853 9.923435 11.779739 3.488965 8.902709 48 H 4.861737 7.896951 10.098200 3.487767 7.225441 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840426 4.494163 17 C 3.548722 3.660774 1.395492 3.583429 4.888811 18 C 3.670999 4.425502 5.880542 4.269909 2.216367 19 C 4.441281 4.372692 2.449614 4.853834 5.829522 20 C 4.723229 4.816231 2.436807 4.643015 6.145021 21 C 4.797926 2.527923 3.431175 6.002908 5.394146 22 C 3.914102 4.506446 6.162369 4.777039 2.434717 23 C 5.056886 5.074130 2.788933 5.161707 6.512799 24 C 4.940129 5.573242 7.019835 5.312439 3.585361 25 C 5.598244 3.473894 4.010404 6.515988 6.180260 26 C 6.159331 6.718526 8.317238 6.569427 4.720265 27 C 5.225429 5.825539 7.025069 5.364845 4.127868 28 C 7.354490 7.858201 9.422648 7.643706 5.971468 29 C 6.588821 7.107302 8.299327 6.631904 5.513511 30 C 7.537651 8.026597 9.413859 7.669585 6.301485 31 C 8.921570 9.364599 10.722451 8.981594 7.721616 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189939 2.642582 34 H 2.721695 1.089874 2.897557 4.203640 3.033779 35 H 2.160619 4.172502 3.509746 1.090490 2.738070 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685730 3.766533 3.750310 39 H 3.735349 3.917145 2.133605 3.577871 4.908518 40 H 5.159344 5.044444 3.426075 5.645402 6.479986 41 H 5.604232 5.735565 3.423560 5.339520 6.999166 42 H 4.942067 2.860788 3.752209 6.229835 5.529020 43 H 4.948849 5.364150 7.159068 5.825740 3.494276 44 H 6.457698 4.456991 4.797614 7.243171 7.037809 45 H 6.334171 6.888449 8.583711 6.863501 4.839127 46 H 4.581185 5.216653 6.173989 4.623302 3.728214 47 H 8.291633 8.766130 10.410425 8.612466 6.866415 48 H 7.060594 7.544539 8.550639 6.972517 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767539 0.000000 19 C 1.383901 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402347 4.185101 6.870474 4.129380 4.804878 22 C 6.652445 7.247169 1.368381 8.008084 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911139 7.745839 1.475048 9.258363 9.116998 25 C 4.534499 4.153208 7.384878 5.130984 4.785567 26 C 9.126021 9.106632 2.508039 10.487483 10.473713 27 C 8.099636 7.516353 2.484433 9.395704 8.888633 28 C 10.322055 10.101077 3.778905 11.674912 11.479501 29 C 9.423149 8.687905 3.763852 10.700852 10.047468 30 C 10.454451 9.913560 4.266657 11.771166 11.286218 31 C 11.808456 11.139269 5.704571 13.109712 12.500541 32 H 2.766013 3.846961 4.314984 3.986056 4.811904 33 H 4.123140 4.470984 3.660369 5.449164 5.722576 34 H 2.941985 4.210032 4.681552 4.229805 5.209820 35 H 4.550999 3.774215 4.071747 5.567070 4.933131 36 H 3.380581 2.959063 5.335419 4.155641 3.803339 37 H 4.574048 4.589829 4.289925 5.531755 5.540671 38 H 3.962582 2.851109 4.918154 5.012433 4.165156 39 H 3.355098 1.083637 6.547192 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839241 2.167384 8.869594 3.400585 1.083204 42 H 3.335826 4.693594 7.095685 3.997773 5.204830 43 H 7.568031 8.282259 2.213722 8.915174 9.545094 44 H 5.408740 4.672480 8.125408 5.877646 5.188092 45 H 9.249406 9.498261 2.735434 10.614253 10.840250 46 H 7.331044 6.551335 2.673530 8.582165 7.912594 47 H 11.258030 11.134450 4.655151 12.619839 12.511571 48 H 9.762362 8.771815 4.633909 10.984361 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838239 0.000000 23 C 4.756482 8.826322 0.000000 24 C 7.935195 2.536643 9.768461 0.000000 25 C 2.091578 7.702561 5.217702 8.163430 0.000000 26 C 9.018930 3.022459 11.072256 1.401382 9.328759 27 C 8.101194 3.766799 9.714272 1.400870 7.981388 28 C 10.095384 4.404268 12.175054 2.421977 10.203074 29 C 9.282085 4.948112 10.949108 2.422060 8.982937 30 C 10.213354 5.202954 12.118632 2.791747 10.045102 31 C 11.475760 6.616689 13.395647 4.229677 11.164140 32 H 4.769701 4.230428 4.838901 5.697233 5.924829 33 H 3.245652 3.817513 6.102002 4.693273 3.888715 34 H 2.642699 4.445458 5.187965 5.972849 4.134719 35 H 6.321393 4.870232 5.693606 4.863810 6.510944 36 H 5.984400 5.798428 4.302189 6.375504 6.461834 37 H 6.875089 4.677666 5.930528 5.330734 7.535809 38 H 3.770804 5.622403 5.056710 5.623466 3.250875 39 H 4.680245 7.217219 3.372224 7.354258 4.237607 40 H 4.581645 8.524825 2.163075 9.987070 5.829758 41 H 5.641571 9.388890 2.141564 9.781128 5.299654 42 H 1.081186 6.862530 4.882250 8.274469 3.152496 43 H 7.558048 1.079927 9.796975 2.941676 8.488644 44 H 3.135929 8.551832 5.751150 8.775403 1.080509 45 H 9.163322 2.726802 11.317338 2.162019 9.695048 46 H 7.455968 4.031234 8.803516 2.146726 7.219800 47 H 10.969737 5.068012 13.169671 3.406306 11.139745 48 H 9.611383 5.890369 11.100874 3.406729 9.087284 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805472 6.152678 8.075683 7.531700 8.391816 33 H 5.793248 4.972766 6.892831 6.217118 7.073963 34 H 7.003602 6.440653 8.236069 7.761959 8.569107 35 H 6.184246 4.662822 7.124727 5.846203 6.978717 36 H 7.651242 6.349701 8.708964 7.585288 8.679099 37 H 6.461422 5.534566 7.555069 6.775327 7.690676 38 H 6.962304 5.267884 7.825218 6.357907 7.561301 39 H 8.745052 6.945652 9.631567 8.025275 9.311008 40 H 11.157980 10.231116 12.393774 11.563100 12.578300 41 H 11.162391 9.422328 12.094465 10.502112 11.793586 42 H 9.288451 8.601789 10.444505 9.837359 10.692762 43 H 2.915972 4.304294 4.246651 5.302447 5.276825 44 H 9.947451 8.449374 10.720959 9.341988 10.443066 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399625 3.328943 0.000000 34 H 9.947819 2.561955 1.782522 0.000000 35 H 8.227297 3.061646 4.270108 4.699878 0.000000 36 H 9.963690 2.502274 4.748160 4.521658 1.777465 37 H 9.003274 2.488042 4.909278 4.831444 1.774747 38 H 8.741819 4.038728 2.568321 3.507204 3.450933 39 H 10.468000 4.301450 4.513822 4.670691 3.444671 40 H 13.943339 4.520776 6.127508 4.696195 6.453139 41 H 12.943783 5.786142 6.577151 6.217229 5.484373 42 H 12.001856 4.678402 3.636345 2.534594 6.707238 43 H 6.618874 5.166485 4.632374 5.207296 5.932832 44 H 11.474008 6.864975 4.778354 5.186518 7.124872 45 H 4.587330 6.825724 5.997450 7.007453 6.639681 46 H 4.600625 5.592866 4.469425 5.940906 3.822416 47 H 2.674412 8.950994 7.787386 9.076039 8.139455 48 H 2.673186 8.068159 6.702915 8.301904 6.074549 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964130 4.801384 0.000000 39 H 3.096286 4.633121 2.389498 0.000000 40 H 4.974710 6.200473 5.988231 4.955803 0.000000 41 H 4.460775 6.230385 4.724363 2.501723 4.297704 42 H 6.205028 6.991426 4.582135 5.346075 4.212814 43 H 6.842650 5.654773 6.600744 8.272178 9.365793 44 H 7.148664 8.296916 3.767894 4.598410 6.605083 45 H 7.950945 6.661192 7.482224 9.248843 11.196938 46 H 5.533684 4.945270 4.346772 5.923826 9.469200 47 H 9.689219 8.460594 8.859414 10.691147 13.301582 48 H 7.840807 7.199038 6.450540 8.003924 11.903154 41 42 43 44 45 41 H 0.000000 42 H 6.127692 0.000000 43 H 10.431286 7.513828 0.000000 44 H 5.502429 4.168940 9.341227 0.000000 45 H 11.600560 9.311106 2.266856 10.393045 0.000000 46 H 8.400484 8.023886 4.774208 7.656161 4.295454 47 H 13.147584 11.272073 4.702541 11.668134 2.461194 48 H 10.446481 10.257133 6.322335 9.331856 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617342 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304374962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 494 439. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000752 -0.000003149 -0.000002032 2 9 0.000000502 -0.000002408 -0.000000130 3 9 -0.000000379 0.000001255 0.000000634 4 8 -0.000000349 0.000001426 0.000000640 5 7 -0.000000090 -0.000001084 0.000003143 6 7 0.000000069 -0.000000259 -0.000001526 7 7 -0.000000324 0.000000105 0.000004184 8 7 -0.000000202 -0.000001213 0.000005313 9 7 -0.000000499 0.000002716 -0.000001161 10 6 -0.000000032 0.000000000 0.000000334 11 6 0.000000242 -0.000000453 -0.000001533 12 6 0.000000190 -0.000001293 0.000001459 13 6 -0.000000186 0.000000290 0.000000351 14 6 -0.000000055 0.000001018 -0.000002725 15 6 0.000000288 -0.000001038 -0.000001694 16 6 0.000000310 -0.000000848 0.000000091 17 6 -0.000000385 0.000001941 0.000000792 18 6 0.000000412 -0.000001089 -0.000001647 19 6 0.000000046 -0.000000607 0.000000216 20 6 -0.000000504 0.000002250 0.000000737 21 6 0.000000493 -0.000002114 0.000003827 22 6 0.000000690 -0.000002750 -0.000001945 23 6 -0.000000178 0.000000983 0.000000687 24 6 0.000000143 -0.000000321 -0.000001622 25 6 -0.000000301 0.000000187 0.000005197 26 6 0.000000409 -0.000001148 -0.000002047 27 6 -0.000000166 0.000001399 -0.000001112 28 6 0.000000214 -0.000000340 -0.000002117 29 6 -0.000000268 0.000002149 -0.000000851 30 6 -0.000000126 0.000001270 -0.000001371 31 6 -0.000000543 0.000002081 -0.000001173 32 1 0.000000435 -0.000001445 -0.000001913 33 1 0.000000178 -0.000001445 0.000001617 34 1 0.000000476 -0.000002585 0.000001011 35 1 -0.000000279 0.000001994 -0.000002394 36 1 -0.000000151 0.000001475 -0.000002693 37 1 0.000000109 0.000000647 -0.000004032 38 1 -0.000000414 0.000001529 0.000001875 39 1 -0.000000673 0.000002905 0.000000845 40 1 0.000000341 -0.000001603 0.000000110 41 1 -0.000000795 0.000003476 0.000001012 42 1 0.000000406 -0.000003128 0.000003446 43 1 0.000000935 -0.000003741 -0.000002079 44 1 -0.000000627 0.000001065 0.000006224 45 1 0.000000641 -0.000002464 -0.000002424 46 1 -0.000000378 0.000002003 -0.000000760 47 1 0.000000318 -0.000001053 -0.000002236 48 1 -0.000000693 0.000003411 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000087 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 106 DE= -5.91D-12 DEPred=-3.09D-12 R= 1.92D+00 Trust test= 1.92D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00156 0.00255 0.00312 0.00474 0.00589 Eigenvalues --- 0.00885 0.00940 0.01298 0.01470 0.01498 Eigenvalues --- 0.01595 0.01845 0.01982 0.02093 0.02112 Eigenvalues --- 0.02148 0.02156 0.02188 0.02190 0.02195 Eigenvalues --- 0.02203 0.02210 0.02216 0.02234 0.02240 Eigenvalues --- 0.02272 0.02278 0.02289 0.02308 0.02456 Eigenvalues --- 0.02501 0.02583 0.02799 0.02979 0.04071 Eigenvalues --- 0.04881 0.05112 0.05296 0.05635 0.05691 Eigenvalues --- 0.05721 0.05860 0.06705 0.06896 0.07103 Eigenvalues --- 0.07799 0.08463 0.08861 0.09271 0.12262 Eigenvalues --- 0.14304 0.14905 0.15101 0.15920 0.15983 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16047 0.16099 0.16280 0.17249 Eigenvalues --- 0.17611 0.20050 0.20504 0.20966 0.21986 Eigenvalues --- 0.22477 0.22757 0.22962 0.23660 0.24081 Eigenvalues --- 0.24245 0.24463 0.24911 0.24983 0.25129 Eigenvalues --- 0.25389 0.25965 0.26399 0.26849 0.27909 Eigenvalues --- 0.28370 0.28951 0.29830 0.31055 0.31538 Eigenvalues --- 0.32548 0.33690 0.34029 0.34124 0.34560 Eigenvalues --- 0.34578 0.34604 0.34931 0.35057 0.35199 Eigenvalues --- 0.35458 0.35485 0.35525 0.35612 0.35670 Eigenvalues --- 0.35704 0.35751 0.35939 0.36214 0.36465 Eigenvalues --- 0.36980 0.40037 0.40869 0.42108 0.42585 Eigenvalues --- 0.42998 0.43422 0.44240 0.45955 0.46221 Eigenvalues --- 0.46572 0.46854 0.47283 0.47509 0.47715 Eigenvalues --- 0.48298 0.49489 0.50019 0.50496 0.52284 Eigenvalues --- 0.52938 0.53292 0.55285 0.56521 0.60482 Eigenvalues --- 0.63397 0.65843 1.29920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.79856252D-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: 0.10233 0.89767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64823 0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 0.00000 -0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 0.00000 1.92743 A22 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 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1.92501 A55 2.13965 0.00000 -0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 -0.00000 0.00000 -0.00000 2.21850 A57 1.92124 -0.00000 -0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 -0.00000 -0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 0.00000 2.13466 A63 2.11788 0.00000 -0.00000 0.00000 -0.00000 2.11788 A64 2.08544 0.00000 0.00000 -0.00000 0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 -0.00000 0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 -0.00000 0.00000 2.12476 A68 2.15756 0.00000 -0.00000 0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 -0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 -0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 0.00000 0.00000 -0.00000 0.00000 2.07700 A74 2.10043 0.00000 -0.00000 0.00000 0.00000 2.10043 A75 2.08681 0.00000 -0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 -0.00000 -0.00000 0.00000 0.00000 2.10246 A77 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 0.00000 -0.00000 0.00000 -0.00000 2.08713 A79 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 -0.00000 0.00000 2.10052 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09166 -0.00000 -0.00000 0.00000 -0.00000 2.09166 A84 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00622 -0.00000 -0.00000 0.00000 -0.00000 0.00622 D2 -3.13846 -0.00000 -0.00000 0.00000 -0.00000 -3.13846 D3 -0.00612 0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12664 0.00000 -0.00000 -0.00000 -0.00000 3.12663 D5 -2.90048 -0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30042 0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02896 -0.00000 -0.00000 0.00000 0.00000 3.02897 D9 0.01399 -0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01983 -0.00000 -0.00000 0.00000 0.00000 -1.01983 D11 1.05757 -0.00000 -0.00000 0.00000 0.00000 1.05757 D12 3.12688 0.00000 -0.00000 0.00000 0.00000 3.12688 D13 1.96657 -0.00000 -0.00000 0.00001 0.00001 1.96657 D14 -2.23922 -0.00000 -0.00000 0.00001 0.00001 -2.23921 D15 -0.16990 -0.00000 -0.00000 0.00001 0.00001 -0.16990 D16 -0.01981 0.00000 -0.00000 0.00000 0.00000 -0.01981 D17 3.12901 -0.00000 -0.00000 -0.00000 -0.00000 3.12901 D18 -3.01908 0.00000 0.00000 -0.00000 -0.00000 -3.01908 D19 0.12973 -0.00000 0.00000 -0.00000 -0.00000 0.12973 D20 -0.00440 0.00000 0.00000 -0.00000 0.00000 -0.00440 D21 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D22 -0.00052 -0.00000 -0.00000 0.00000 -0.00000 -0.00052 D23 -3.13490 -0.00000 -0.00000 0.00000 0.00000 -3.13490 D24 -0.00405 -0.00000 -0.00000 0.00000 0.00000 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-2.94496 D43 1.25780 0.00000 -0.00000 -0.00000 -0.00000 1.25780 D44 -0.85350 0.00000 -0.00000 -0.00000 -0.00000 -0.85350 D45 -0.83213 -0.00000 -0.00000 0.00000 -0.00000 -0.83213 D46 -2.91256 -0.00000 -0.00000 -0.00000 -0.00000 -2.91256 D47 1.25933 -0.00000 -0.00000 -0.00000 -0.00000 1.25933 D48 -3.04281 -0.00000 -0.00000 0.00000 -0.00000 -3.04281 D49 0.09997 -0.00000 -0.00000 0.00000 -0.00000 0.09997 D50 1.18203 0.00000 -0.00000 0.00000 -0.00000 1.18203 D51 -1.95837 0.00000 -0.00000 0.00000 -0.00000 -1.95837 D52 -0.93679 -0.00000 -0.00000 0.00000 -0.00000 -0.93679 D53 2.20599 -0.00000 -0.00000 0.00000 -0.00000 2.20599 D54 1.10601 0.00000 0.00000 -0.00000 0.00000 1.10601 D55 -0.99515 0.00000 0.00000 -0.00000 0.00000 -0.99515 D56 -3.08743 0.00000 0.00000 -0.00000 0.00000 -3.08743 D57 -1.06322 -0.00000 -0.00000 0.00000 -0.00000 -1.06322 D58 3.11880 -0.00000 -0.00000 0.00000 -0.00000 3.11880 D59 1.02653 -0.00000 -0.00000 0.00000 -0.00000 1.02653 D60 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D61 1.05303 0.00000 0.00000 0.00000 0.00000 1.05303 D62 -1.03925 0.00000 0.00000 0.00000 0.00000 -1.03924 D63 1.86189 0.00000 0.00000 0.00000 0.00000 1.86189 D64 -1.28313 0.00000 -0.00000 0.00000 0.00000 -1.28313 D65 -2.25656 0.00000 0.00000 0.00000 0.00000 -2.25656 D66 0.88160 -0.00000 -0.00000 0.00000 0.00000 0.88160 D67 -0.17300 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96516 -0.00000 -0.00000 0.00000 0.00000 2.96517 D69 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 0.00000 0.00000 -0.00000 -0.00000 3.14040 D71 -3.13515 0.00000 0.00000 -0.00000 -0.00000 -3.13515 D72 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D73 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D74 0.00769 -0.00000 -0.00000 0.00000 -0.00000 0.00769 D75 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13277 0.00000 -0.00000 0.00000 -0.00000 -3.13277 D77 3.13594 0.00000 0.00000 0.00000 0.00000 3.13594 D78 -0.00403 -0.00000 -0.00000 0.00000 0.00000 -0.00403 D79 0.00300 0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13698 -0.00000 -0.00000 0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13967 0.00000 0.00000 -0.00000 0.00000 -3.13967 D83 3.13407 -0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 0.00000 -0.00000 0.00000 0.00515 D86 -3.12667 -0.00000 0.00000 0.00000 0.00000 -3.12667 D87 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95734 0.00000 0.00002 0.00000 0.00002 -2.95731 D90 0.18432 0.00000 0.00002 0.00000 0.00002 0.18435 D91 0.19238 0.00000 0.00002 0.00000 0.00003 0.19240 D92 -2.94915 0.00000 0.00002 0.00000 0.00003 -2.94912 D93 3.14105 -0.00000 -0.00000 0.00000 0.00000 3.14105 D94 -0.00141 -0.00000 -0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 -0.00000 -0.00000 0.00000 0.00000 -0.00217 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 -0.00000 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-0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13413 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 -0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.151373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550209 2.613106 2 9 0 -3.555642 -0.925065 1.740154 3 9 0 -6.938564 -0.986897 -1.491882 4 8 0 -0.783425 0.307288 -1.221397 5 7 0 -2.204364 2.004697 0.784790 6 7 0 1.569346 -1.036723 0.238604 7 7 0 -1.995111 2.742739 -0.324931 8 7 0 -3.830430 3.466174 0.764863 9 7 0 8.697232 0.779549 -1.731511 10 6 0 -1.506737 -0.179289 -0.116401 11 6 0 -0.867491 -1.537579 0.291258 12 6 0 -1.388226 0.834169 1.047351 13 6 0 -2.976245 -0.397450 -0.489808 14 6 0 -0.783592 -2.491028 -0.903364 15 6 0 0.498883 -1.349171 0.899714 16 6 0 -3.934664 -0.764747 0.452944 17 6 0 -3.420151 -0.237129 -1.803065 18 6 0 2.669325 -0.932461 1.066499 19 6 0 -5.270033 -0.968945 0.152483 20 6 0 -4.751853 -0.432983 -2.158334 21 6 0 -3.307308 2.438465 1.413077 22 6 0 2.416519 -1.173433 2.389559 23 6 0 -5.651661 -0.795627 -1.169331 24 6 0 3.974135 -0.574151 0.479258 25 6 0 -2.994027 3.608055 -0.292389 26 6 0 5.158275 -0.666222 1.223036 27 6 0 4.034636 -0.132345 -0.848742 28 6 0 6.375585 -0.316912 0.660470 29 6 0 5.247485 0.217975 -1.422712 30 6 0 6.421312 0.127351 -0.666634 31 6 0 7.682002 0.488600 -1.256382 32 1 0 -1.519269 -1.969135 1.058039 33 1 0 -0.343978 1.144543 1.132553 34 1 0 -1.719501 0.407358 1.993880 35 1 0 -0.125530 -2.073262 -1.665988 36 1 0 -1.773742 -2.651103 -1.336024 37 1 0 -0.383469 -3.455171 -0.582695 38 1 0 -1.026873 1.242029 -1.341397 39 1 0 -2.694945 0.040111 -2.559030 40 1 0 -5.980308 -1.249801 0.919835 41 1 0 -5.093309 -0.309545 -3.178874 42 1 0 -3.675436 1.985361 2.323099 43 1 0 3.095855 -1.143130 3.228502 44 1 0 -3.115519 4.364844 -1.053972 45 1 0 5.135485 -1.024436 2.246412 46 1 0 3.117852 -0.065231 -1.422376 47 1 0 7.289722 -0.391364 1.238464 48 1 0 5.291197 0.562049 -2.449940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531025 4.239654 6.295540 0.000000 5 N 4.975604 3.364844 6.045290 2.987482 0.000000 6 N 2.561240 5.341593 8.682258 3.077904 4.877441 7 N 5.885742 4.489167 6.301563 2.864133 1.349064 8 N 7.045228 4.506626 5.880752 4.817471 2.186414 9 N 9.345178 12.848778 15.737086 9.506108 11.255112 10 C 3.802549 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351438 2.387200 3.818183 12 C 3.569848 2.876208 6.369477 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826785 14 C 3.953188 4.138199 6.363368 2.816330 5.007993 15 C 1.744521 4.162377 7.820908 2.981154 4.309197 16 C 5.225499 1.351396 3.585403 3.725988 3.282359 17 C 6.219728 3.611927 3.610847 2.754461 3.633306 18 C 2.534987 6.261316 9.942827 4.323531 5.697288 19 C 6.536944 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592817 21 C 5.820448 3.388507 5.775631 4.225205 1.341412 22 C 1.715252 6.012497 10.130052 5.046897 5.833382 23 C 7.480776 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642679 11.096970 5.128697 6.702063 25 C 7.009171 4.999582 6.173471 4.079814 2.086778 26 C 4.698377 8.733084 12.401900 6.498213 7.844381 27 C 4.972930 8.058729 11.025199 4.852407 6.794151 28 C 6.073655 10.008238 13.503631 7.428490 8.889366 29 C 6.290337 9.423656 12.245664 6.034929 7.974677 30 C 6.755901 10.316967 13.431637 7.228303 8.946135 31 C 8.189584 11.715901 14.696718 8.467441 10.208093 32 H 2.789339 2.387924 6.069238 3.304451 4.041703 33 H 3.266257 3.868752 7.410753 2.536767 2.078903 34 H 3.217811 2.282793 6.429083 3.350262 2.061184 35 H 4.400584 4.968484 6.901300 2.509483 5.192072 36 H 4.818518 3.951867 5.428559 3.121850 5.134175 37 H 3.891701 4.675441 7.063162 3.837187 5.915727 38 H 5.159557 4.537282 6.319720 0.973349 2.547316 39 H 6.419037 4.489471 4.494647 2.348309 3.909143 40 H 6.954448 2.580191 2.608400 5.832409 4.986757 41 H 8.326221 5.190388 2.590311 4.773605 5.423316 42 H 5.678127 2.970649 5.834073 4.872691 2.128573 43 H 2.451377 6.819468 11.090356 6.078990 6.631203 44 H 7.964967 5.998666 6.591554 4.682997 3.127547 45 H 4.424012 8.706426 12.639577 6.988038 8.073745 46 H 4.904939 7.434812 10.098802 3.924171 6.122267 47 H 6.774502 10.870071 14.500123 8.468455 9.802274 48 H 7.116495 9.901260 12.364634 6.202842 8.290244 6 7 8 9 10 6 N 0.000000 7 N 5.225635 0.000000 8 N 7.050575 2.253753 0.000000 9 N 7.614917 10.961696 13.053434 0.000000 10 C 3.213022 2.969889 4.411980 10.375400 0.000000 11 C 2.488334 4.469042 5.834454 10.047119 1.555562 12 C 3.591872 2.427778 3.601611 10.461430 1.547727 13 C 4.647757 3.294025 4.151075 11.798187 1.531823 14 C 2.992559 5.403210 6.895974 10.063226 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514892 4.082820 4.243684 12.912067 2.561590 17 C 5.450031 3.618734 4.525156 12.160169 2.551339 18 C 1.380664 6.099191 7.854029 6.862616 4.405226 19 C 6.840257 4.972890 4.702951 14.201801 3.854640 20 C 6.787294 4.587614 4.959590 13.510377 3.842477 21 C 6.102300 2.198889 1.322884 12.519960 3.526187 22 C 2.315815 6.493638 7.949211 7.761747 4.760262 23 C 7.360934 5.157849 5.022045 14.446036 4.320756 24 C 2.460670 6.876073 8.793010 5.387731 5.527267 25 C 6.533015 1.321992 1.355537 12.114332 4.072711 26 C 3.739892 8.073918 9.903708 4.831544 6.815686 27 C 2.842161 6.700622 8.798427 4.832249 5.589753 28 C 4.878118 8.966662 10.885098 3.509109 7.921708 29 C 4.226457 7.748210 9.886597 3.508771 6.890847 30 C 5.071104 8.820045 10.876356 2.595985 7.953034 31 C 6.475042 9.979743 12.061819 1.158054 9.283241 32 H 3.328725 4.933639 5.913544 10.941378 2.140798 33 H 3.036095 2.721163 4.204820 9.491025 2.159728 34 H 3.997858 3.302551 3.914442 11.069118 2.200615 35 H 2.752179 5.337381 7.093707 9.272753 2.809998 36 H 4.032607 5.492253 6.787103 11.025746 2.769231 37 H 3.215107 6.409206 7.848724 10.085225 3.494362 38 H 3.798614 2.054950 4.152479 9.742909 1.936758 39 H 5.212533 3.575635 4.906679 11.446102 2.725144 40 H 7.583321 5.776817 5.185211 15.052511 4.715148 41 H 7.523225 5.201948 5.603926 13.908990 4.717967 42 H 6.402019 3.226326 2.155210 13.075808 3.916647 43 H 3.358726 7.324261 8.676902 7.724884 5.770721 44 H 7.266061 2.101914 2.151016 12.363433 4.910842 45 H 4.092528 8.464562 10.136478 5.635981 7.100441 46 H 2.469924 5.935610 8.095273 5.651433 4.806808 47 H 5.842851 9.923453 11.779757 3.488965 8.902714 48 H 4.861740 7.896921 10.098167 3.487767 7.225434 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840426 4.494163 17 C 3.548722 3.660774 1.395492 3.583429 4.888811 18 C 3.670999 4.425502 5.880543 4.269909 2.216367 19 C 4.441281 4.372692 2.449614 4.853834 5.829522 20 C 4.723229 4.816230 2.436807 4.643016 6.145021 21 C 4.797928 2.527923 3.431179 6.002911 5.394147 22 C 3.914102 4.506448 6.162370 4.777039 2.434717 23 C 5.056886 5.074129 2.788933 5.161707 6.512799 24 C 4.940130 5.573241 7.019835 5.312440 3.585361 25 C 5.598245 3.473894 4.010407 6.515990 6.180260 26 C 6.159329 6.718536 8.317240 6.569419 4.720263 27 C 5.225431 5.825526 7.025067 5.364856 4.127870 28 C 7.354488 7.858208 9.422650 7.643701 5.971467 29 C 6.588823 7.107290 8.299324 6.631915 5.513513 30 C 7.537652 8.026595 9.413860 7.669588 6.301485 31 C 8.921571 9.364596 10.722451 8.981597 7.721616 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897555 4.203640 3.033780 35 H 2.160619 4.172502 3.509747 1.090490 2.738070 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766533 3.750310 39 H 3.735349 3.917145 2.133605 3.577871 4.908518 40 H 5.159343 5.044443 3.426075 5.645402 6.479985 41 H 5.604232 5.735564 3.423560 5.339521 6.999166 42 H 4.942069 2.860788 3.752214 6.229838 5.529021 43 H 4.948849 5.364151 7.159069 5.825740 3.494276 44 H 6.457699 4.456991 4.797617 7.243173 7.037809 45 H 6.334166 6.888466 8.583715 6.863486 4.839124 46 H 4.581191 5.216628 6.173983 4.623324 3.728216 47 H 8.291630 8.766142 10.410429 8.612456 6.866413 48 H 7.060598 7.544521 8.550635 6.972534 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767540 0.000000 19 C 1.383902 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402352 4.185105 6.870473 4.129386 4.804883 22 C 6.652445 7.247170 1.368381 8.008084 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911139 7.745840 1.475048 9.258363 9.116999 25 C 4.534503 4.153212 7.384877 5.130988 4.785571 26 C 9.126023 9.106635 2.508039 10.487485 10.473715 27 C 8.099633 7.516352 2.484433 9.395702 8.888633 28 C 10.322057 10.101079 3.778905 11.674914 11.479503 29 C 9.423146 8.687905 3.763852 10.700850 10.047469 30 C 10.454450 9.913562 4.266656 11.771166 11.286219 31 C 11.808455 11.139271 5.704571 13.109712 12.500543 32 H 2.766012 3.846961 4.314984 3.986056 4.811904 33 H 4.123140 4.470985 3.660369 5.449164 5.722577 34 H 2.941983 4.210031 4.681553 4.229803 5.209819 35 H 4.550999 3.774216 4.071747 5.567070 4.933131 36 H 3.380581 2.959063 5.335419 4.155642 3.803339 37 H 4.574048 4.589829 4.289926 5.531755 5.540671 38 H 3.962583 2.851110 4.918155 5.012434 4.165157 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839241 2.167384 8.869595 3.400585 1.083204 42 H 3.335832 4.693598 7.095683 3.997779 5.204835 43 H 7.568031 8.282260 2.213722 8.915174 9.545094 44 H 5.408743 4.672483 8.125408 5.877650 5.188097 45 H 9.249409 9.498264 2.735434 10.614255 10.840251 46 H 7.331039 6.551332 2.673530 8.582161 7.912593 47 H 11.258033 11.134454 4.655150 12.619841 12.511574 48 H 9.762358 8.771814 4.633909 10.984358 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838239 0.000000 23 C 4.756487 8.826322 0.000000 24 C 7.935192 2.536643 9.768462 0.000000 25 C 2.091578 7.702563 5.217707 8.163428 0.000000 26 C 9.018941 3.022460 11.072257 1.401382 9.328772 27 C 8.101174 3.766797 9.714271 1.400870 7.981367 28 C 10.095391 4.404268 12.175056 2.421977 10.203084 29 C 9.282066 4.948110 10.949108 2.422059 8.982916 30 C 10.213349 5.202953 12.118633 2.791746 10.045097 31 C 11.475754 6.616688 13.395649 4.229677 11.164134 32 H 4.769704 4.230427 4.838901 5.697232 5.924831 33 H 3.245651 3.817515 6.102002 4.693272 3.888715 34 H 2.642699 4.445461 5.187963 5.972849 4.134719 35 H 6.321395 4.870232 5.693606 4.863812 6.510946 36 H 5.984403 5.798428 4.302189 6.375505 6.461836 37 H 6.875091 4.677665 5.930528 5.330735 7.535811 38 H 3.770805 5.622405 5.056710 5.623466 3.250875 39 H 4.680248 7.217221 3.372224 7.354259 4.237610 40 H 4.581651 8.524824 2.163075 9.987069 5.829762 41 H 5.641575 9.388890 2.141564 9.781129 5.299658 42 H 1.081186 6.862530 4.882256 8.274466 3.152496 43 H 7.558048 1.079927 9.796976 2.941675 8.488645 44 H 3.135929 8.551834 5.751155 8.775401 1.080509 45 H 9.163344 2.726805 11.317339 2.162018 9.695073 46 H 7.455935 4.031231 8.803514 2.146726 7.219762 47 H 10.969752 5.068013 13.169673 3.406306 11.139764 48 H 9.611354 5.890367 11.100873 3.406729 9.087250 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805469 6.152680 8.075681 7.531702 8.391816 33 H 5.793259 4.972749 6.892840 6.217103 7.073960 34 H 7.003611 6.440641 8.236076 7.761949 8.569105 35 H 6.184239 4.662835 7.124722 5.846215 6.978720 36 H 7.651236 6.349712 8.708959 7.585298 8.679101 37 H 6.461411 5.534583 7.555061 6.775343 7.690680 38 H 6.962312 5.267872 7.825225 6.357897 7.561301 39 H 8.745055 6.945652 9.631571 8.025275 9.311010 40 H 11.157981 10.231113 12.393774 11.563098 12.578299 41 H 11.162393 9.422330 12.094468 10.502114 11.793589 42 H 9.288460 8.601771 10.444512 9.837341 10.692756 43 H 2.915975 4.304290 4.246651 5.302443 5.276823 44 H 9.947465 8.449351 10.720970 9.341966 10.443061 45 H 1.084498 3.404067 2.133929 3.875383 3.386119 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399621 3.328942 0.000000 34 H 9.947817 2.561955 1.782522 0.000000 35 H 8.227300 3.061646 4.270108 4.699878 0.000000 36 H 9.963693 2.502274 4.748160 4.521657 1.777465 37 H 9.003278 2.488042 4.909277 4.831444 1.774747 38 H 8.741818 4.038729 2.568322 3.507204 3.450933 39 H 10.468002 4.301450 4.513823 4.670690 3.444672 40 H 13.943338 4.520776 6.127507 4.696193 6.453139 41 H 12.943786 5.786142 6.577151 6.217227 5.484374 42 H 12.001850 4.678406 3.636343 2.534593 6.707241 43 H 6.618872 5.166485 4.632376 5.207299 5.932832 44 H 11.474001 6.864977 4.778354 5.186518 7.124873 45 H 4.587330 6.825719 5.997472 7.007470 6.639667 46 H 4.600625 5.592871 4.469394 5.940885 3.822442 47 H 2.674412 8.950991 7.787400 9.076051 8.139446 48 H 2.673186 8.068164 6.702892 8.301888 6.074568 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801384 0.000000 39 H 3.096286 4.633121 2.389498 0.000000 40 H 4.974710 6.200472 5.988231 4.955803 0.000000 41 H 4.460775 6.230385 4.724364 2.501723 4.297704 42 H 6.205032 6.991429 4.582136 5.346078 4.212821 43 H 6.842650 5.654772 6.600746 8.272179 9.365792 44 H 7.148667 8.296917 3.767895 4.598413 6.605087 45 H 7.950931 6.661169 7.482238 9.248846 11.196939 46 H 5.533704 4.945302 4.346749 5.923823 9.469196 47 H 9.689210 8.460579 8.859424 10.691151 13.301584 48 H 7.840824 7.199062 6.450523 8.003923 11.903151 41 42 43 44 45 41 H 0.000000 42 H 6.127697 0.000000 43 H 10.431287 7.513828 0.000000 44 H 5.502434 4.168940 9.341228 0.000000 45 H 11.600561 9.311127 2.266865 10.393072 0.000000 46 H 8.400485 8.023857 4.774203 7.656121 4.295454 47 H 13.147587 11.272087 4.702544 11.668154 2.461194 48 H 10.446483 10.257107 6.322330 9.331819 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302858226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3386 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000792 -0.000003146 -0.000001992 2 9 0.000000518 -0.000002415 -0.000000111 3 9 -0.000000304 0.000001273 0.000000668 4 8 -0.000000325 0.000001398 0.000000683 5 7 0.000000115 -0.000001139 0.000003190 6 7 0.000000120 -0.000000187 -0.000001580 7 7 -0.000000316 0.000000238 0.000004006 8 7 -0.000000092 -0.000001235 0.000005308 9 7 -0.000000489 0.000002744 -0.000001165 10 6 -0.000000021 -0.000000002 0.000000265 11 6 0.000000209 -0.000000479 -0.000001568 12 6 0.000000181 -0.000001411 0.000001493 13 6 -0.000000072 0.000000335 0.000000353 14 6 -0.000000048 0.000001031 -0.000002735 15 6 0.000000303 -0.000001084 -0.000001643 16 6 0.000000141 -0.000000885 0.000000148 17 6 -0.000000430 0.000001930 0.000000702 18 6 0.000000336 -0.000001121 -0.000001704 19 6 0.000000124 -0.000000603 0.000000282 20 6 -0.000000525 0.000002252 0.000000788 21 6 0.000000162 -0.000001998 0.000003860 22 6 0.000000685 -0.000002761 -0.000001938 23 6 -0.000000245 0.000000992 0.000000568 24 6 0.000000167 -0.000000307 -0.000001606 25 6 -0.000000366 0.000000127 0.000005261 26 6 0.000000396 -0.000001120 -0.000002011 27 6 -0.000000188 0.000001330 -0.000001116 28 6 0.000000201 -0.000000333 -0.000001960 29 6 -0.000000333 0.000002115 -0.000000941 30 6 -0.000000173 0.000001277 -0.000001382 31 6 -0.000000446 0.000002078 -0.000001205 32 1 0.000000424 -0.000001425 -0.000001918 33 1 0.000000196 -0.000001436 0.000001584 34 1 0.000000487 -0.000002574 0.000001044 35 1 -0.000000275 0.000001998 -0.000002394 36 1 -0.000000146 0.000001480 -0.000002686 37 1 0.000000106 0.000000657 -0.000004019 38 1 -0.000000443 0.000001536 0.000001884 39 1 -0.000000665 0.000002901 0.000000841 40 1 0.000000324 -0.000001598 0.000000095 41 1 -0.000000788 0.000003477 0.000001017 42 1 0.000000456 -0.000003135 0.000003466 43 1 0.000000911 -0.000003746 -0.000002074 44 1 -0.000000600 0.000001037 0.000006232 45 1 0.000000644 -0.000002388 -0.000002443 46 1 -0.000000361 0.000001949 -0.000000769 47 1 0.000000328 -0.000000990 -0.000002226 48 1 -0.000000675 0.000003362 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000014 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 107 DE= 2.46D-11 DEPred=-3.15D-11 R=-7.79D-01 Trust test=-7.79D-01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00114 0.00260 0.00322 0.00456 0.00576 Eigenvalues --- 0.00881 0.00937 0.01324 0.01482 0.01495 Eigenvalues --- 0.01587 0.01845 0.01970 0.02094 0.02112 Eigenvalues --- 0.02148 0.02155 0.02187 0.02190 0.02196 Eigenvalues --- 0.02200 0.02211 0.02215 0.02234 0.02240 Eigenvalues --- 0.02273 0.02279 0.02289 0.02310 0.02480 Eigenvalues --- 0.02500 0.02573 0.02782 0.02904 0.04071 Eigenvalues --- 0.04879 0.05116 0.05297 0.05636 0.05690 Eigenvalues --- 0.05719 0.05832 0.06719 0.06994 0.07133 Eigenvalues --- 0.07808 0.08486 0.08881 0.09259 0.12288 Eigenvalues --- 0.14255 0.14781 0.15067 0.15920 0.15980 Eigenvalues --- 0.15993 0.16000 0.16005 0.16009 0.16018 Eigenvalues --- 0.16024 0.16046 0.16096 0.16283 0.17249 Eigenvalues --- 0.17694 0.19988 0.20410 0.20567 0.21983 Eigenvalues --- 0.22452 0.22762 0.22990 0.23674 0.24068 Eigenvalues --- 0.24251 0.24498 0.24909 0.24983 0.25121 Eigenvalues --- 0.25385 0.25961 0.26402 0.26912 0.27956 Eigenvalues --- 0.28371 0.28977 0.29834 0.31071 0.31505 Eigenvalues --- 0.32483 0.33706 0.34038 0.34281 0.34563 Eigenvalues --- 0.34577 0.34646 0.34930 0.35064 0.35201 Eigenvalues --- 0.35459 0.35485 0.35534 0.35618 0.35677 Eigenvalues --- 0.35706 0.35760 0.35946 0.36222 0.36561 Eigenvalues --- 0.36957 0.40122 0.40908 0.42108 0.42636 Eigenvalues --- 0.42920 0.43394 0.44266 0.45992 0.46200 Eigenvalues --- 0.46581 0.46846 0.47310 0.47514 0.47704 Eigenvalues --- 0.48296 0.49452 0.49966 0.50609 0.52316 Eigenvalues --- 0.52944 0.53299 0.55280 0.56528 0.60703 Eigenvalues --- 0.63474 0.65964 1.30020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.02617309D-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: 0.97536 0.02464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 -0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 -0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 0.00000 -0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 -0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 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0.00000 0.00000 1.92501 A55 2.13965 -0.00000 -0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 -0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 -0.00000 -0.00000 0.00000 -0.00000 2.10960 A59 2.25230 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 -0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 0.00000 -0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 -0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 -0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 -0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 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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 YES Predicted change in Energy=-5.115393D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550206 2.613108 2 9 0 -3.555643 -0.925066 1.740154 3 9 0 -6.938562 -0.986899 -1.491886 4 8 0 -0.783424 0.307291 -1.221393 5 7 0 -2.204366 2.004698 0.784793 6 7 0 1.569346 -1.036721 0.238605 7 7 0 -1.995111 2.742742 -0.324926 8 7 0 -3.830438 3.466169 0.764860 9 7 0 8.697233 0.779543 -1.731515 10 6 0 -1.506737 -0.179287 -0.116398 11 6 0 -0.867491 -1.537577 0.291260 12 6 0 -1.388229 0.834171 1.047354 13 6 0 -2.976244 -0.397450 -0.489807 14 6 0 -0.783591 -2.491026 -0.903361 15 6 0 0.498884 -1.349168 0.899716 16 6 0 -3.934664 -0.764748 0.452943 17 6 0 -3.420149 -0.237127 -1.803064 18 6 0 2.669326 -0.932459 1.066500 19 6 0 -5.270033 -0.968946 0.152480 20 6 0 -4.751850 -0.432982 -2.158336 21 6 0 -3.307316 2.438461 1.413074 22 6 0 2.416521 -1.173431 2.389559 23 6 0 -5.651659 -0.795628 -1.169333 24 6 0 3.974136 -0.574151 0.479257 25 6 0 -2.994030 3.608054 -0.292388 26 6 0 5.158277 -0.666223 1.223035 27 6 0 4.034636 -0.132344 -0.848743 28 6 0 6.375586 -0.316915 0.660468 29 6 0 5.247485 0.217974 -1.422713 30 6 0 6.421313 0.127348 -0.666636 31 6 0 7.682003 0.488595 -1.256385 32 1 0 -1.519268 -1.969133 1.058042 33 1 0 -0.343981 1.144546 1.132557 34 1 0 -1.719503 0.407359 1.993882 35 1 0 -0.125530 -2.073260 -1.665986 36 1 0 -1.773742 -2.651101 -1.336021 37 1 0 -0.383469 -3.455169 -0.582692 38 1 0 -1.026872 1.242032 -1.341393 39 1 0 -2.694942 0.040114 -2.559028 40 1 0 -5.980308 -1.249804 0.919831 41 1 0 -5.093306 -0.309543 -3.178876 42 1 0 -3.675447 1.985355 2.323095 43 1 0 3.095858 -1.143128 3.228502 44 1 0 -3.115521 4.364845 -1.053971 45 1 0 5.135487 -1.024438 2.246411 46 1 0 3.117852 -0.065229 -1.422376 47 1 0 7.289724 -0.391368 1.238461 48 1 0 5.291198 0.562048 -2.449941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531023 4.239654 6.295540 0.000000 5 N 4.975604 3.364845 6.045290 2.987482 0.000000 6 N 2.561240 5.341595 8.682257 3.077903 4.877443 7 N 5.885742 4.489169 6.301565 2.864134 1.349064 8 N 7.045230 4.506624 5.880744 4.817469 2.186414 9 N 9.345178 12.848780 15.737084 9.506108 11.255118 10 C 3.802549 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569849 2.876208 6.369477 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826785 14 C 3.953188 4.138197 6.363366 2.816331 5.007993 15 C 1.744521 4.162378 7.820908 2.981153 4.309198 16 C 5.225501 1.351396 3.585403 3.725988 3.282360 17 C 6.219728 3.611927 3.610847 2.754461 3.633306 18 C 2.534987 6.261318 9.942827 4.323530 5.697291 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592816 21 C 5.820450 3.388504 5.775624 4.225203 1.341412 22 C 1.715252 6.012500 10.130053 5.046896 5.833384 23 C 7.480778 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642681 11.096970 5.128696 6.702067 25 C 7.009172 4.999582 6.173469 4.079813 2.086778 26 C 4.698377 8.733087 12.401900 6.498212 7.844386 27 C 4.972930 8.058731 11.025197 4.852407 6.794155 28 C 6.073655 10.008241 13.503631 7.428489 8.889371 29 C 6.290337 9.423659 12.245662 6.034929 7.974682 30 C 6.755901 10.316970 13.431636 7.228303 8.946140 31 C 8.189584 11.715903 14.696716 8.467441 10.208099 32 H 2.789339 2.387923 6.069239 3.304451 4.041702 33 H 3.266256 3.868752 7.410753 2.536767 2.078902 34 H 3.217813 2.282793 6.429083 3.350262 2.061184 35 H 4.400584 4.968482 6.901297 2.509484 5.192073 36 H 4.818519 3.951863 5.428556 3.121851 5.134175 37 H 3.891702 4.675439 7.063160 3.837187 5.915727 38 H 5.159555 4.537283 6.319720 0.973349 2.547316 39 H 6.419037 4.489471 4.494647 2.348309 3.909142 40 H 6.954451 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423315 42 H 5.678131 2.970644 5.834063 4.872688 2.128573 43 H 2.451377 6.819472 11.090358 6.078989 6.631206 44 H 7.964967 5.998666 6.591553 4.682996 3.127547 45 H 4.424012 8.706429 12.639577 6.988037 8.073749 46 H 4.904939 7.434814 10.098800 3.924171 6.122271 47 H 6.774502 10.870074 14.500123 8.468454 9.802280 48 H 7.116495 9.901262 12.364632 6.202842 8.290248 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050577 2.253753 0.000000 9 N 7.614917 10.961700 13.053443 0.000000 10 C 3.213022 2.969890 4.411978 10.375402 0.000000 11 C 2.488334 4.469043 5.834452 10.047119 1.555562 12 C 3.591874 2.427778 3.601611 10.461435 1.547727 13 C 4.647757 3.294027 4.151070 11.798187 1.531822 14 C 2.992558 5.403212 6.895970 10.063224 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514893 4.082822 4.243679 12.912068 2.561590 17 C 5.450030 3.618736 4.525149 12.160168 2.551340 18 C 1.380665 6.099192 7.854034 6.862616 4.405226 19 C 6.840257 4.972893 4.702945 14.201801 3.854640 20 C 6.787293 4.587617 4.959582 13.510375 3.842477 21 C 6.102303 2.198889 1.322884 12.519970 3.526184 22 C 2.315815 6.493638 7.949215 7.761747 4.760262 23 C 7.360933 5.157851 5.022038 14.446035 4.320756 24 C 2.460670 6.876075 8.793016 5.387731 5.527268 25 C 6.533016 1.321992 1.355537 12.114339 4.072710 26 C 3.739892 8.073920 9.903715 4.831544 6.815687 27 C 2.842161 6.700624 8.798432 4.832249 5.589754 28 C 4.878118 8.966665 10.885107 3.509109 7.921710 29 C 4.226458 7.748213 9.886604 3.508771 6.890849 30 C 5.071104 8.820048 10.876364 2.595985 7.953035 31 C 6.475041 9.979747 12.061827 1.158054 9.283242 32 H 3.328725 4.933640 5.913542 10.941378 2.140798 33 H 3.036099 2.721162 4.204821 9.491032 2.159728 34 H 3.997862 3.302552 3.914442 11.069124 2.200615 35 H 2.752179 5.337383 7.093704 9.272751 2.809998 36 H 4.032606 5.492255 6.787098 11.025745 2.769231 37 H 3.215106 6.409208 7.848720 10.085223 3.494362 38 H 3.798613 2.054951 4.152477 9.742910 1.936758 39 H 5.212532 3.575636 4.906672 11.446099 2.725144 40 H 7.583321 5.776820 5.185206 15.052511 4.715148 41 H 7.523224 5.201950 5.603917 13.908987 4.717967 42 H 6.402023 3.226326 2.155210 13.075819 3.916644 43 H 3.358726 7.324262 8.676908 7.724884 5.770721 44 H 7.266062 2.101914 2.151016 12.363439 4.910841 45 H 4.092528 8.464564 10.136486 5.635981 7.100442 46 H 2.469924 5.935612 8.095277 5.651433 4.806809 47 H 5.842851 9.923457 11.779766 3.488965 8.902716 48 H 4.861740 7.896924 10.098173 3.487767 7.225435 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507547 2.889630 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840424 4.494163 17 C 3.548722 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425505 5.880543 4.269909 2.216367 19 C 4.441281 4.372692 2.449614 4.853832 5.829522 20 C 4.723230 4.816230 2.436807 4.643014 6.145021 21 C 4.797926 2.527923 3.431174 6.002907 5.394148 22 C 3.914102 4.506450 6.162370 4.777039 2.434717 23 C 5.056886 5.074129 2.788933 5.161705 6.512800 24 C 4.940130 5.573245 7.019835 5.312439 3.585361 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159329 6.718540 8.317241 6.569418 4.720263 27 C 5.225432 5.825530 7.025067 5.364856 4.127870 28 C 7.354488 7.858212 9.422651 7.643700 5.971467 29 C 6.588823 7.107294 8.299324 6.631915 5.513513 30 C 7.537652 8.026599 9.413860 7.669587 6.301485 31 C 8.921571 9.364601 10.722451 8.981596 7.721616 32 H 1.094993 2.806386 2.643635 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189940 2.642583 34 H 2.721695 1.089874 2.897556 4.203640 3.033782 35 H 2.160619 4.172503 3.509745 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750309 39 H 3.735349 3.917145 2.133605 3.577872 4.908518 40 H 5.159343 5.044444 3.426075 5.645399 6.479986 41 H 5.604233 5.735564 3.423560 5.339520 6.999165 42 H 4.942066 2.860788 3.752207 6.229834 5.529022 43 H 4.948849 5.364154 7.159070 5.825740 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037809 45 H 6.334166 6.888470 8.583716 6.863485 4.839124 46 H 4.581191 5.216632 6.173983 4.623324 3.728217 47 H 8.291630 8.766146 10.410429 8.612455 6.866413 48 H 7.060598 7.544525 8.550634 6.972534 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634551 6.767539 0.000000 19 C 1.383902 2.789585 7.991882 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402347 4.185099 6.870478 4.129380 4.804876 22 C 6.652447 7.247170 1.368381 8.008086 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911140 7.745839 1.475048 9.258364 9.116998 25 C 4.534502 4.153209 7.384879 5.130987 4.785569 26 C 9.126024 9.106634 2.508039 10.487486 10.473714 27 C 8.099634 7.516351 2.484433 9.395702 8.888631 28 C 10.322058 10.101078 3.778905 11.674915 11.479502 29 C 9.423147 8.687904 3.763852 10.700850 10.047467 30 C 10.454451 9.913560 4.266656 11.771167 11.286218 31 C 11.808456 11.139269 5.704570 13.109713 12.500541 32 H 2.766013 3.846963 4.314984 3.986057 4.811905 33 H 4.123140 4.470985 3.660373 5.449164 5.722577 34 H 2.941984 4.210031 4.681557 4.229803 5.209819 35 H 4.550996 3.774214 4.071747 5.567067 4.933129 36 H 3.380577 2.959063 5.335419 4.155638 3.803338 37 H 4.574046 4.589828 4.289925 5.531753 5.540670 38 H 3.962583 2.851110 4.918154 5.012434 4.165157 39 H 3.355098 1.083637 6.547192 3.873186 2.148312 40 H 2.153584 3.872220 8.656697 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335825 4.693591 7.095690 3.997770 5.204826 43 H 7.568034 8.282260 2.213722 8.915176 9.545095 44 H 5.408743 4.672482 8.125410 5.877650 5.188095 45 H 9.249411 9.498263 2.735434 10.614257 10.840251 46 H 7.331039 6.551330 2.673530 8.582161 7.912591 47 H 11.258034 11.134453 4.655150 12.619843 12.511573 48 H 9.762359 8.771812 4.633909 10.984358 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756481 8.826323 0.000000 24 C 7.935199 2.536643 9.768461 0.000000 25 C 2.091578 7.702565 5.217705 8.163432 0.000000 26 C 9.018949 3.022460 11.072258 1.401382 9.328776 27 C 8.101180 3.766797 9.714270 1.400870 7.981370 28 C 10.095400 4.404268 12.175055 2.421977 10.203089 29 C 9.282073 4.948110 10.949107 2.422059 8.982921 30 C 10.213357 5.202953 12.118632 2.791746 10.045102 31 C 11.475763 6.616687 13.395647 4.229677 11.164140 32 H 4.769701 4.230427 4.838902 5.697232 5.924830 33 H 3.245653 3.817517 6.102002 4.693277 3.888715 34 H 2.642699 4.445464 5.187963 5.972853 4.134719 35 H 6.321393 4.870232 5.693603 4.863811 6.510945 36 H 5.984398 5.798428 4.302186 6.375505 6.461834 37 H 6.875088 4.677665 5.930526 5.330734 7.535810 38 H 3.770803 5.622403 5.056711 5.623466 3.250875 39 H 4.680242 7.217220 3.372224 7.354258 4.237607 40 H 4.581646 8.524827 2.163075 9.987070 5.829762 41 H 5.641568 9.388890 2.141564 9.781127 5.299655 42 H 1.081186 6.862537 4.882247 8.274474 3.152496 43 H 7.558055 1.079927 9.796977 2.941675 8.488648 44 H 3.135929 8.551835 5.751154 8.775403 1.080509 45 H 9.163352 2.726805 11.317340 2.162018 9.695077 46 H 7.455939 4.031231 8.803513 2.146726 7.219764 47 H 10.969762 5.068013 13.169673 3.406306 11.139770 48 H 9.611360 5.890367 11.100872 3.406729 9.087254 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805469 6.152681 8.075681 7.531702 8.391816 33 H 5.793264 4.972754 6.892845 6.217108 7.073965 34 H 7.003617 6.440646 8.236082 7.761954 8.569110 35 H 6.184238 4.662834 7.124721 5.846215 6.978719 36 H 7.651235 6.349712 8.708958 7.585298 8.679100 37 H 6.461409 5.534582 7.555059 6.775342 7.690678 38 H 6.962312 5.267872 7.825225 6.357898 7.561301 39 H 8.745054 6.945650 9.631569 8.025273 9.311008 40 H 11.157983 10.231114 12.393776 11.563098 12.578300 41 H 11.162391 9.422327 12.094465 10.502111 11.793586 42 H 9.288470 8.601778 10.444522 9.837349 10.692766 43 H 2.915975 4.304290 4.246651 5.302443 5.276823 44 H 9.947469 8.449354 10.720975 9.341969 10.443066 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399627 3.328941 0.000000 34 H 9.947822 2.561954 1.782522 0.000000 35 H 8.227299 3.061646 4.270110 4.699879 0.000000 36 H 9.963692 2.502274 4.748161 4.521657 1.777465 37 H 9.003276 2.488042 4.909278 4.831444 1.774747 38 H 8.741819 4.038729 2.568322 3.507204 3.450934 39 H 10.468000 4.301451 4.513823 4.670690 3.444671 40 H 13.943339 4.520776 6.127508 4.696194 6.453136 41 H 12.943783 5.786143 6.577151 6.217227 5.484372 42 H 12.001860 4.678402 3.636345 2.534594 6.707237 43 H 6.618872 5.166485 4.632378 5.207303 5.932832 44 H 11.474007 6.864976 4.778354 5.186518 7.124872 45 H 4.587330 6.825718 5.997476 7.007474 6.639666 46 H 4.600625 5.592871 4.469399 5.940889 3.822442 47 H 2.674412 8.950991 7.787406 9.076056 8.139445 48 H 2.673186 8.068164 6.702897 8.301893 6.074567 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964131 4.801385 0.000000 39 H 3.096288 4.633122 2.389498 0.000000 40 H 4.974706 6.200470 5.988232 4.955803 0.000000 41 H 4.460775 6.230385 4.724364 2.501723 4.297704 42 H 6.205025 6.991425 4.582134 5.346071 4.212813 43 H 6.842650 5.654772 6.600745 8.272178 9.365796 44 H 7.148666 8.296917 3.767894 4.598410 6.605087 45 H 7.950930 6.661167 7.482238 9.248845 11.196942 46 H 5.533705 4.945301 4.346749 5.923821 9.469196 47 H 9.689209 8.460577 8.859425 10.691149 13.301586 48 H 7.840824 7.199061 6.450524 8.003921 11.903152 41 42 43 44 45 41 H 0.000000 42 H 6.127688 0.000000 43 H 10.431287 7.513836 0.000000 44 H 5.502431 4.168940 9.341230 0.000000 45 H 11.600560 9.311137 2.266865 10.393075 0.000000 46 H 8.400482 8.023861 4.774203 7.656123 4.295454 47 H 13.147585 11.272099 4.702544 11.668159 2.461194 48 H 10.446479 10.257114 6.322330 9.331823 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302662258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000797 -0.000003170 -0.000001968 2 9 0.000000521 -0.000002420 -0.000000106 3 9 -0.000000302 0.000001286 0.000000672 4 8 -0.000000342 0.000001411 0.000000681 5 7 0.000000028 -0.000001200 0.000003099 6 7 0.000000115 -0.000000197 -0.000001577 7 7 -0.000000310 0.000000194 0.000003811 8 7 0.000000038 -0.000001226 0.000005351 9 7 -0.000000488 0.000002772 -0.000001158 10 6 0.000000002 0.000000000 0.000000262 11 6 0.000000169 -0.000000436 -0.000001547 12 6 0.000000218 -0.000001450 0.000001468 13 6 -0.000000096 0.000000375 0.000000399 14 6 -0.000000043 0.000001029 -0.000002737 15 6 0.000000361 -0.000001082 -0.000001695 16 6 0.000000159 -0.000000860 0.000000171 17 6 -0.000000461 0.000001912 0.000000659 18 6 0.000000304 -0.000001149 -0.000001695 19 6 0.000000096 -0.000000600 0.000000251 20 6 -0.000000500 0.000002262 0.000000792 21 6 0.000000105 -0.000001909 0.000003979 22 6 0.000000684 -0.000002755 -0.000001917 23 6 -0.000000244 0.000000974 0.000000578 24 6 0.000000162 -0.000000311 -0.000001613 25 6 -0.000000384 0.000000092 0.000005334 26 6 0.000000416 -0.000001127 -0.000001994 27 6 -0.000000206 0.000001327 -0.000001138 28 6 0.000000199 -0.000000316 -0.000001988 29 6 -0.000000303 0.000002108 -0.000000917 30 6 -0.000000138 0.000001292 -0.000001389 31 6 -0.000000470 0.000002042 -0.000001200 32 1 0.000000411 -0.000001429 -0.000001915 33 1 0.000000206 -0.000001420 0.000001592 34 1 0.000000466 -0.000002590 0.000001045 35 1 -0.000000268 0.000002005 -0.000002396 36 1 -0.000000139 0.000001476 -0.000002679 37 1 0.000000111 0.000000664 -0.000004016 38 1 -0.000000440 0.000001549 0.000001885 39 1 -0.000000654 0.000002894 0.000000841 40 1 0.000000329 -0.000001591 0.000000102 41 1 -0.000000788 0.000003475 0.000001024 42 1 0.000000456 -0.000003135 0.000003479 43 1 0.000000903 -0.000003727 -0.000002083 44 1 -0.000000589 0.000001013 0.000006234 45 1 0.000000638 -0.000002383 -0.000002453 46 1 -0.000000372 0.000001948 -0.000000761 47 1 0.000000325 -0.000000989 -0.000002225 48 1 -0.000000683 0.000003370 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000038 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 108 Trust test= 0.00D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00106 0.00254 0.00384 0.00476 0.00580 Eigenvalues --- 0.00882 0.00934 0.01315 0.01472 0.01493 Eigenvalues --- 0.01586 0.01846 0.01962 0.02093 0.02112 Eigenvalues --- 0.02148 0.02155 0.02187 0.02190 0.02195 Eigenvalues --- 0.02200 0.02210 0.02216 0.02234 0.02240 Eigenvalues --- 0.02272 0.02279 0.02289 0.02309 0.02470 Eigenvalues --- 0.02500 0.02564 0.02786 0.02881 0.04073 Eigenvalues --- 0.04879 0.05095 0.05295 0.05637 0.05698 Eigenvalues --- 0.05727 0.05825 0.06726 0.06993 0.07054 Eigenvalues --- 0.07791 0.08479 0.08861 0.09262 0.12211 Eigenvalues --- 0.14350 0.14958 0.15079 0.15921 0.15978 Eigenvalues --- 0.15993 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16024 0.16047 0.16095 0.16282 0.17236 Eigenvalues --- 0.17621 0.20020 0.20405 0.21021 0.21987 Eigenvalues --- 0.22486 0.22763 0.22995 0.23674 0.24090 Eigenvalues --- 0.24252 0.24518 0.24912 0.24986 0.25120 Eigenvalues --- 0.25419 0.25963 0.26410 0.26910 0.27924 Eigenvalues --- 0.28452 0.28959 0.29851 0.31114 0.31575 Eigenvalues --- 0.32558 0.33692 0.34029 0.34280 0.34563 Eigenvalues --- 0.34577 0.34676 0.34930 0.35046 0.35217 Eigenvalues --- 0.35459 0.35486 0.35531 0.35614 0.35681 Eigenvalues --- 0.35710 0.35765 0.35943 0.36235 0.36551 Eigenvalues --- 0.36954 0.40055 0.40881 0.42111 0.42593 Eigenvalues --- 0.42985 0.43439 0.44247 0.45970 0.46210 Eigenvalues --- 0.46587 0.46835 0.47293 0.47505 0.47691 Eigenvalues --- 0.48248 0.49494 0.50061 0.50691 0.52340 Eigenvalues --- 0.52942 0.53269 0.55258 0.56523 0.60492 Eigenvalues --- 0.63451 0.65966 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.99844135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05507579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 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0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.148041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758154 -1.550218 2.613102 2 9 0 -3.555637 -0.925053 1.740159 3 9 0 -6.938573 -0.986895 -1.491863 4 8 0 -0.783428 0.307274 -1.221411 5 7 0 -2.204352 2.004696 0.784776 6 7 0 1.569343 -1.036728 0.238602 7 7 0 -1.995109 2.742729 -0.324953 8 7 0 -3.830403 3.466190 0.764864 9 7 0 8.697227 0.779575 -1.731494 10 6 0 -1.506737 -0.179296 -0.116409 11 6 0 -0.867494 -1.537587 0.291253 12 6 0 -1.388218 0.834167 1.047337 13 6 0 -2.976247 -0.397455 -0.489809 14 6 0 -0.783594 -2.491037 -0.903367 15 6 0 0.498880 -1.349178 0.899710 16 6 0 -3.934664 -0.764742 0.452949 17 6 0 -3.420158 -0.237141 -1.803065 18 6 0 2.669321 -0.932465 1.066499 19 6 0 -5.270035 -0.968937 0.152495 20 6 0 -4.751862 -0.432993 -2.158328 21 6 0 -3.307282 2.438481 1.413077 22 6 0 2.416514 -1.173440 2.389558 23 6 0 -5.651668 -0.795627 -1.169318 24 6 0 3.974131 -0.574150 0.479261 25 6 0 -2.994016 3.608055 -0.292402 26 6 0 5.158273 -0.666242 1.223033 27 6 0 4.034630 -0.132317 -0.848731 28 6 0 6.375582 -0.316925 0.660471 29 6 0 5.247479 0.218009 -1.422696 30 6 0 6.421308 0.127364 -0.666623 31 6 0 7.681998 0.488620 -1.256367 32 1 0 -1.519273 -1.969140 1.058034 33 1 0 -0.343968 1.144538 1.132533 34 1 0 -1.719489 0.407361 1.993869 35 1 0 -0.125529 -2.073275 -1.665990 36 1 0 -1.773744 -2.651110 -1.336029 37 1 0 -0.383476 -3.455181 -0.582695 38 1 0 -1.026876 1.242015 -1.341415 39 1 0 -2.694954 0.040091 -2.559034 40 1 0 -5.980308 -1.249786 0.919852 41 1 0 -5.093323 -0.309561 -3.178867 42 1 0 -3.675401 1.985388 2.323109 43 1 0 3.095850 -1.143135 3.228501 44 1 0 -3.115512 4.364840 -1.053990 45 1 0 5.135483 -1.024479 2.246402 46 1 0 3.117844 -0.065188 -1.422360 47 1 0 7.289721 -0.391394 1.238461 48 1 0 5.291190 0.562104 -2.449917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445409 0.000000 3 F 8.741149 4.679107 0.000000 4 O 4.531031 4.239654 6.295540 0.000000 5 N 4.975604 3.364841 6.045291 2.987483 0.000000 6 N 2.561240 5.341589 8.682259 3.077907 4.877432 7 N 5.885748 4.489160 6.301555 2.864131 1.349064 8 N 7.045225 4.506630 5.880774 4.817478 2.186413 9 N 9.345177 12.848767 15.737092 9.506107 11.255086 10 C 3.802551 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114586 6.351438 2.387200 3.818183 12 C 3.569850 2.876207 6.369478 2.406367 1.450914 13 C 4.990258 2.363643 4.129355 2.416679 2.826786 14 C 3.953186 4.138208 6.363374 2.816327 5.007993 15 C 1.744521 4.162373 7.820907 2.981158 4.309194 16 C 5.225493 1.351396 3.585403 3.725988 3.282358 17 C 6.219726 3.611927 3.610847 2.754460 3.633309 18 C 2.534987 6.261308 9.942826 4.323536 5.697278 19 C 6.536936 2.337041 2.342702 4.862712 4.317486 20 C 7.373942 4.107466 2.352166 4.144185 4.592820 21 C 5.820443 3.388513 5.775652 4.225211 1.341412 22 C 1.715252 6.012487 10.130048 5.046903 5.833376 23 C 7.480771 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642670 11.096972 5.128700 6.702048 25 C 7.009174 4.999579 6.173476 4.079817 2.086778 26 C 4.698377 8.733077 12.401901 6.498219 7.844376 27 C 4.972929 8.058718 11.025203 4.852403 6.794120 28 C 6.073655 10.008230 13.503634 7.428495 8.889356 29 C 6.290336 9.423646 12.245670 6.034926 7.974646 30 C 6.755900 10.316958 13.431642 7.228304 8.946113 31 C 8.189583 11.715890 14.696724 8.467441 10.208069 32 H 2.789338 2.387926 6.069233 3.304451 4.041705 33 H 3.266262 3.868751 7.410753 2.536767 2.078903 34 H 3.217807 2.282792 6.429084 3.350261 2.061184 35 H 4.400581 4.968492 6.901312 2.509481 5.192072 36 H 4.818518 3.951880 5.428568 3.121842 5.134177 37 H 3.891699 4.675448 7.063167 3.837185 5.915727 38 H 5.159565 4.537281 6.319718 0.973349 2.547317 39 H 6.419037 4.489470 4.494647 2.348309 3.909147 40 H 6.954440 2.580191 2.608400 5.832409 4.986756 41 H 8.326219 5.190388 2.590311 4.773605 5.423320 42 H 5.678117 2.970663 5.834104 4.872698 2.128573 43 H 2.451378 6.819457 11.090351 6.078996 6.631197 44 H 7.964971 5.998662 6.591555 4.683000 3.127547 45 H 4.424012 8.706420 12.639575 6.988047 8.073750 46 H 4.904938 7.434800 10.098807 3.924161 6.122226 47 H 6.774502 10.870064 14.500125 8.468462 9.802270 48 H 7.116494 9.901249 12.364642 6.202834 8.290203 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050566 2.253753 0.000000 9 N 7.614917 10.961678 13.053399 0.000000 10 C 3.213019 2.969886 4.411988 10.375395 0.000000 11 C 2.488334 4.469041 5.834460 10.047120 1.555562 12 C 3.591861 2.427778 3.601612 10.461409 1.547727 13 C 4.647757 3.294019 4.151089 11.798185 1.531823 14 C 2.992561 5.403206 6.895985 10.063233 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534487 16 C 5.514890 4.082812 4.243696 12.912063 2.561590 17 C 5.450034 3.618729 4.525177 12.160175 2.551339 18 C 1.380664 6.099188 7.854016 6.862616 4.405224 19 C 6.840256 4.972882 4.702966 14.201799 3.854640 20 C 6.787297 4.587609 4.959614 13.510385 3.842477 21 C 6.102290 2.198889 1.322884 12.519925 3.526194 22 C 2.315815 6.493640 7.949199 7.761745 4.760262 23 C 7.360935 5.157842 5.022067 14.446040 4.320756 24 C 2.460670 6.876065 8.792990 5.387731 5.527264 25 C 6.533010 1.321992 1.355537 12.114307 4.072714 26 C 3.739891 8.073923 9.903697 4.831544 6.815687 27 C 2.842163 6.700596 8.798391 4.832249 5.589745 28 C 4.878117 8.966662 10.885082 3.509108 7.921707 29 C 4.226459 7.748183 9.886559 3.508771 6.890840 30 C 5.071105 8.820031 10.876327 2.595985 7.953029 31 C 6.475042 9.979726 12.061786 1.158054 9.283236 32 H 3.328725 4.933638 5.913552 10.941379 2.140798 33 H 3.036082 2.721167 4.204816 9.490999 2.159727 34 H 3.997846 3.302552 3.914441 11.069094 2.200615 35 H 2.752180 5.337378 7.093718 9.272759 2.809999 36 H 4.032608 5.492247 6.787118 11.025753 2.769230 37 H 3.215112 6.409203 7.848733 10.085240 3.494362 38 H 3.798615 2.054948 4.152485 9.742904 1.936758 39 H 5.212537 3.575633 4.906700 11.446111 2.725144 40 H 7.583319 5.776809 5.185224 15.052507 4.715148 41 H 7.523229 5.201943 5.603952 13.909003 4.717967 42 H 6.402007 3.226326 2.155210 13.075768 3.916657 43 H 3.358726 7.324264 8.676887 7.724881 5.770720 44 H 7.266058 2.101913 2.151016 12.363411 4.910843 45 H 4.092525 8.464578 10.136478 5.635981 7.100444 46 H 2.469928 5.935570 8.095229 5.651433 4.806796 47 H 5.842850 9.923460 11.779746 3.488964 8.902715 48 H 4.861743 7.896882 10.098118 3.487766 7.225424 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059713 0.000000 15 C 1.507547 2.889624 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840434 4.494160 17 C 3.548721 3.660775 1.395492 3.583431 4.888812 18 C 3.670999 4.425492 5.880541 4.269911 2.216366 19 C 4.441282 4.372691 2.449614 4.853842 5.829519 20 C 4.723228 4.816231 2.436807 4.643019 6.145021 21 C 4.797934 2.527923 3.431194 6.002921 5.394143 22 C 3.914102 4.506442 6.162368 4.777039 2.434717 23 C 5.056886 5.074130 2.788933 5.161714 6.512798 24 C 4.940130 5.573226 7.019834 5.312444 3.585361 25 C 5.598247 3.473894 4.010411 6.515993 6.180260 26 C 6.159328 6.718530 8.317241 6.569417 4.720262 27 C 5.225434 5.825499 7.025064 5.364870 4.127871 28 C 7.354488 7.858198 9.422651 7.643701 5.971466 29 C 6.588826 7.107263 8.299322 6.631928 5.513514 30 C 7.537653 8.026576 9.413859 7.669595 6.301486 31 C 8.921572 9.364575 10.722450 8.981604 7.721616 32 H 1.094993 2.806389 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642578 34 H 2.721695 1.089874 2.897555 4.203640 3.033773 35 H 2.160619 4.172499 3.509754 1.090490 2.738069 36 H 2.170086 4.239838 2.690923 1.092345 3.443600 37 H 2.162228 4.697342 4.010085 1.092016 2.722375 38 H 3.227567 2.450111 2.685730 3.766530 3.750314 39 H 3.735347 3.917146 2.133604 3.577869 4.908520 40 H 5.159345 5.044443 3.426075 5.645411 6.479982 41 H 5.604231 5.735566 3.423561 5.339523 6.999166 42 H 4.942077 2.860788 3.752234 6.229853 5.529016 43 H 4.948849 5.364146 7.159066 5.825741 3.494277 44 H 6.457701 4.456991 4.797619 7.243175 7.037810 45 H 6.334163 6.888468 8.583716 6.863477 4.839121 46 H 4.581195 5.216593 6.173978 4.623345 3.728219 47 H 8.291629 8.766137 10.410430 8.612453 6.866412 48 H 7.060601 7.544488 8.550631 6.972553 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767542 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402365 4.185124 6.870457 4.129402 4.804904 22 C 6.652439 7.247170 1.368381 8.008077 8.521569 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911135 7.745844 1.475048 9.258360 9.117003 25 C 4.534504 4.153220 7.384871 5.130990 4.785580 26 C 9.126020 9.106639 2.508039 10.487482 10.473719 27 C 8.099628 7.516356 2.484433 9.395700 8.888638 28 C 10.322053 10.101085 3.778905 11.674912 11.479509 29 C 9.423141 8.687910 3.763852 10.700849 10.047476 30 C 10.454446 9.913567 4.266656 11.771165 11.286226 31 C 11.808451 11.139276 5.704570 13.109711 12.500551 32 H 2.766011 3.846956 4.314984 3.986053 4.811898 33 H 4.123139 4.470986 3.660357 5.449163 5.722577 34 H 2.941983 4.210032 4.681538 4.229803 5.209820 35 H 4.551008 3.774223 4.071747 5.567081 4.933141 36 H 3.380592 2.959062 5.335420 4.155654 3.803341 37 H 4.574053 4.589828 4.289930 5.531761 5.540671 38 H 3.962581 2.851109 4.918158 5.012432 4.165156 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839241 2.167384 8.869598 3.400585 1.083204 42 H 3.335855 4.693622 7.095663 3.997807 5.204864 43 H 7.568024 8.282260 2.213721 8.915166 9.545093 44 H 5.408742 4.672489 8.125405 5.877648 5.188102 45 H 9.249406 9.498267 2.735433 10.614252 10.840253 46 H 7.331033 6.551334 2.673530 8.582159 7.912598 47 H 11.258030 11.134459 4.655150 12.619839 12.511580 48 H 9.762353 8.771818 4.633909 10.984357 10.096442 21 22 23 24 25 21 C 0.000000 22 C 6.838225 0.000000 23 C 4.756508 8.826318 0.000000 24 C 7.935171 2.536642 9.768463 0.000000 25 C 2.091578 7.702560 5.217711 8.163417 0.000000 26 C 9.018927 3.022461 11.072258 1.401382 9.328771 27 C 8.101139 3.766795 9.714274 1.400870 7.981337 28 C 10.095372 4.404269 12.175058 2.421977 10.203078 29 C 9.282028 4.948108 10.949112 2.422059 8.982884 30 C 10.213318 5.202952 12.118636 2.791746 10.045076 31 C 11.475720 6.616686 13.395652 4.229676 11.164111 32 H 4.769712 4.230427 4.838896 5.697233 5.924833 33 H 3.245647 3.817511 6.102002 4.693254 3.888715 34 H 2.642698 4.445449 5.187964 5.972831 4.134718 35 H 6.321404 4.870231 5.693618 4.863814 6.510951 36 H 5.984418 5.798428 4.302197 6.375508 6.461840 37 H 6.875100 4.677668 5.930532 5.330743 7.535814 38 H 3.770810 5.622411 5.056709 5.623467 3.250879 39 H 4.680266 7.217224 3.372224 7.354266 4.237620 40 H 4.581665 8.524816 2.163075 9.987064 5.829761 41 H 5.641598 9.388891 2.141564 9.781136 5.299668 42 H 1.081186 6.862509 4.882286 8.274439 3.152496 43 H 7.558031 1.079927 9.796971 2.941674 8.488641 44 H 3.135930 8.551834 5.751157 8.775393 1.080509 45 H 9.163340 2.726807 11.317338 2.162018 9.695084 46 H 7.455891 4.031229 8.803517 2.146726 7.219720 47 H 10.969738 5.068014 13.169675 3.406306 11.139765 48 H 9.611308 5.890364 11.100878 3.406729 9.087206 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437930 32 H 6.805467 6.152683 8.075680 7.531705 8.391817 33 H 5.793252 4.972714 6.892828 6.217068 7.073935 34 H 7.003600 6.440614 8.236062 7.761920 8.569083 35 H 6.184235 4.662848 7.124720 5.846228 6.978726 36 H 7.651233 6.349723 8.708959 7.585310 8.679107 37 H 6.461410 5.534605 7.555063 6.775365 7.690692 38 H 6.962320 5.267862 7.825230 6.357886 7.561298 39 H 8.745063 6.945658 9.631579 8.025283 9.311018 40 H 11.157976 10.231109 12.393770 11.563094 12.578295 41 H 11.162399 9.422339 12.094476 10.502125 11.793599 42 H 9.288439 8.601733 10.444485 9.837300 10.692720 43 H 2.915976 4.304286 4.246651 5.302439 5.276820 44 H 9.947469 8.449324 10.720969 9.341936 10.443044 45 H 1.084498 3.404067 2.133929 3.875383 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399595 3.328946 0.000000 34 H 9.947793 2.561959 1.782522 0.000000 35 H 8.227306 3.061646 4.270102 4.699876 0.000000 36 H 9.963700 2.502275 4.748158 4.521661 1.777465 37 H 9.003292 2.488041 4.909275 4.831444 1.774747 38 H 8.741814 4.038729 2.568323 3.507204 3.450931 39 H 10.468011 4.301444 4.513824 4.670691 3.444676 40 H 13.943335 4.520774 6.127507 4.696193 6.453151 41 H 12.943798 5.786136 6.577152 6.217229 5.484383 42 H 12.001811 4.678418 3.636336 2.534592 6.707253 43 H 6.618869 5.166485 4.632373 5.207287 5.932831 44 H 11.473981 6.864978 4.778355 5.186517 7.124877 45 H 4.587330 6.825715 5.997477 7.007466 6.639656 46 H 4.600625 5.592875 4.469347 5.940852 3.822465 47 H 2.674411 8.950989 7.787395 9.076040 8.139440 48 H 2.673186 8.068167 6.702849 8.301855 6.074587 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801382 0.000000 39 H 3.096278 4.633118 2.389498 0.000000 40 H 4.974725 6.200480 5.988229 4.955803 0.000000 41 H 4.460774 6.230385 4.724363 2.501723 4.297704 42 H 6.205055 6.991442 4.582142 5.346099 4.212847 43 H 6.842651 5.654775 6.600753 8.272182 9.365782 44 H 7.148667 8.296919 3.767897 4.598421 6.605083 45 H 7.950922 6.661157 7.482252 9.248853 11.196933 46 H 5.533723 4.945335 4.346727 5.923828 9.469192 47 H 9.689206 8.460576 8.859434 10.691159 13.301579 48 H 7.840841 7.199092 6.450504 8.003930 11.903149 41 42 43 44 45 41 H 0.000000 42 H 6.127726 0.000000 43 H 10.431287 7.513802 0.000000 44 H 5.502441 4.168940 9.341227 0.000000 45 H 11.600565 9.311115 2.266871 10.393087 0.000000 46 H 8.400494 8.023813 4.774198 7.656081 4.295453 47 H 13.147595 11.272065 4.702545 11.668160 2.461195 48 H 10.446495 10.257059 6.322325 9.331776 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617343 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303502099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000788 -0.000003142 -0.000001995 2 9 0.000000547 -0.000002419 -0.000000135 3 9 -0.000000337 0.000001263 0.000000649 4 8 -0.000000259 0.000001406 0.000000647 5 7 0.000000131 -0.000001103 0.000003249 6 7 0.000000107 -0.000000132 -0.000001544 7 7 -0.000000349 0.000000234 0.000004215 8 7 -0.000000220 -0.000001251 0.000005329 9 7 -0.000000546 0.000002713 -0.000001142 10 6 -0.000000156 0.000000059 0.000000273 11 6 0.000000272 -0.000000457 -0.000001554 12 6 0.000000151 -0.000001383 0.000001508 13 6 -0.000000060 0.000000291 0.000000385 14 6 -0.000000045 0.000001063 -0.000002692 15 6 0.000000284 -0.000001133 -0.000001654 16 6 0.000000175 -0.000000852 0.000000110 17 6 -0.000000387 0.000001898 0.000000733 18 6 0.000000507 -0.000001111 -0.000001679 19 6 0.000000124 -0.000000612 0.000000283 20 6 -0.000000547 0.000002251 0.000000743 21 6 0.000000271 -0.000002090 0.000003740 22 6 0.000000641 -0.000002767 -0.000002049 23 6 -0.000000217 0.000000999 0.000000626 24 6 0.000000115 -0.000000309 -0.000001603 25 6 -0.000000274 0.000000141 0.000005125 26 6 0.000000296 -0.000001110 -0.000002054 27 6 -0.000000159 0.000001304 -0.000001048 28 6 0.000000177 -0.000000387 -0.000001845 29 6 -0.000000494 0.000002113 -0.000001029 30 6 -0.000000249 0.000001251 -0.000001351 31 6 -0.000000207 0.000002165 -0.000001311 32 1 0.000000401 -0.000001428 -0.000001885 33 1 0.000000205 -0.000001468 0.000001581 34 1 0.000000503 -0.000002555 0.000001039 35 1 -0.000000277 0.000001988 -0.000002409 36 1 -0.000000160 0.000001483 -0.000002694 37 1 0.000000100 0.000000645 -0.000004025 38 1 -0.000000457 0.000001511 0.000001876 39 1 -0.000000683 0.000002921 0.000000824 40 1 0.000000320 -0.000001600 0.000000097 41 1 -0.000000783 0.000003483 0.000001010 42 1 0.000000449 -0.000003133 0.000003459 43 1 0.000000902 -0.000003762 -0.000002052 44 1 -0.000000628 0.000001067 0.000006233 45 1 0.000000671 -0.000002378 -0.000002427 46 1 -0.000000333 0.000001958 -0.000000784 47 1 0.000000352 -0.000000995 -0.000002203 48 1 -0.000000663 0.000003371 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000042 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 109 DE= -1.36D-12 DEPred=-9.15D-12 R= 1.49D-01 Trust test= 1.49D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00113 0.00257 0.00305 0.00461 0.00592 Eigenvalues --- 0.00884 0.00941 0.01321 0.01479 0.01494 Eigenvalues --- 0.01577 0.01845 0.01969 0.02094 0.02112 Eigenvalues --- 0.02148 0.02154 0.02187 0.02190 0.02196 Eigenvalues --- 0.02199 0.02211 0.02217 0.02235 0.02242 Eigenvalues --- 0.02273 0.02279 0.02289 0.02309 0.02480 Eigenvalues --- 0.02501 0.02564 0.02790 0.02895 0.04073 Eigenvalues --- 0.04886 0.05132 0.05298 0.05635 0.05701 Eigenvalues --- 0.05728 0.05834 0.06731 0.07019 0.07179 Eigenvalues --- 0.07798 0.08446 0.08860 0.09261 0.12310 Eigenvalues --- 0.14453 0.15039 0.15064 0.15921 0.15981 Eigenvalues --- 0.15993 0.16000 0.16005 0.16009 0.16017 Eigenvalues --- 0.16025 0.16050 0.16096 0.16283 0.17251 Eigenvalues --- 0.17587 0.20039 0.20381 0.21254 0.21981 Eigenvalues --- 0.22511 0.22754 0.23027 0.23675 0.24093 Eigenvalues --- 0.24253 0.24504 0.24911 0.24986 0.25151 Eigenvalues --- 0.25401 0.25959 0.26411 0.26870 0.27939 Eigenvalues --- 0.28524 0.28960 0.29868 0.31026 0.31627 Eigenvalues --- 0.32534 0.33708 0.34025 0.34299 0.34569 Eigenvalues --- 0.34579 0.34686 0.34932 0.35057 0.35224 Eigenvalues --- 0.35462 0.35485 0.35538 0.35615 0.35682 Eigenvalues --- 0.35716 0.35769 0.35937 0.36244 0.36539 Eigenvalues --- 0.36997 0.40101 0.40928 0.42109 0.42657 Eigenvalues --- 0.42993 0.43434 0.44278 0.45975 0.46250 Eigenvalues --- 0.46626 0.46888 0.47280 0.47523 0.47733 Eigenvalues --- 0.48262 0.49522 0.50112 0.50782 0.52248 Eigenvalues --- 0.52941 0.53315 0.55315 0.56532 0.60645 Eigenvalues --- 0.63496 0.66005 1.30018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.01480803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12972606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 -0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12663 0.00000 0.00000 0.00000 0.00000 3.12664 D5 -2.90048 -0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30042 0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02897 -0.00000 0.00000 -0.00002 -0.00002 3.02895 D9 0.01399 -0.00000 0.00000 0.00000 0.00000 0.01399 D10 -1.01982 -0.00000 0.00000 -0.00001 -0.00001 -1.01984 D11 1.05758 -0.00000 0.00000 -0.00002 -0.00002 1.05756 D12 3.12689 -0.00000 0.00000 -0.00002 -0.00002 3.12688 D13 1.96659 -0.00000 0.00000 -0.00004 -0.00004 1.96655 D14 -2.23919 -0.00000 0.00000 -0.00004 -0.00004 -2.23924 D15 -0.16988 -0.00000 0.00000 -0.00004 -0.00004 -0.16992 D16 -0.01980 0.00000 0.00000 -0.00000 -0.00000 -0.01981 D17 3.12901 -0.00000 0.00000 0.00000 0.00000 3.12901 D18 -3.01909 0.00000 0.00000 0.00002 0.00002 -3.01907 D19 0.12972 0.00000 0.00000 0.00003 0.00003 0.12975 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D22 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D25 3.13233 0.00000 0.00000 -0.00000 -0.00000 3.13233 D26 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D27 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92924 -0.00000 0.00000 -0.00001 -0.00001 -0.92925 D31 1.22419 -0.00000 0.00000 -0.00001 -0.00001 1.22418 D32 -3.00950 0.00000 0.00000 -0.00001 -0.00001 -3.00951 D33 -2.99533 -0.00000 0.00000 -0.00001 -0.00001 -2.99533 D34 -0.84190 -0.00000 0.00000 -0.00001 -0.00001 -0.84190 D35 1.20760 -0.00000 0.00000 -0.00001 -0.00001 1.20759 D36 1.16470 -0.00000 0.00000 -0.00001 -0.00001 1.16469 D37 -2.96505 -0.00000 0.00000 -0.00001 -0.00001 -2.96506 D38 -0.91556 -0.00000 0.00000 -0.00001 -0.00001 -0.91557 D39 1.29046 0.00000 0.00000 0.00000 0.00000 1.29046 D40 -0.78996 -0.00000 0.00000 0.00000 0.00000 -0.78996 D41 -2.90126 -0.00000 0.00000 0.00000 0.00000 -2.90126 D42 -2.94496 0.00000 0.00000 0.00000 0.00000 -2.94496 D43 1.25780 0.00000 0.00000 0.00000 0.00000 1.25780 D44 -0.85350 0.00000 0.00000 0.00000 0.00000 -0.85350 D45 -0.83213 -0.00000 0.00000 0.00000 0.00000 -0.83213 D46 -2.91256 -0.00000 0.00000 0.00000 0.00000 -2.91255 D47 1.25933 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0.00000 0.00000 0.00000 3.13407 D84 -0.00699 0.00000 0.00000 0.00000 0.00000 -0.00699 D85 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00515 D86 -3.12667 -0.00000 0.00000 -0.00000 -0.00000 -3.12667 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95729 0.00000 0.00000 -0.00004 -0.00004 -2.95733 D90 0.18437 -0.00000 0.00000 -0.00004 -0.00004 0.18433 D91 0.19242 -0.00000 0.00000 -0.00004 -0.00004 0.19239 D92 -2.94910 -0.00000 0.00000 -0.00004 -0.00004 -2.94914 D93 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 0.00000 -0.00000 -0.00000 0.02102 D103 0.00803 -0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 0.00000 0.00000 -0.00000 -0.00000 -3.12064 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 -0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.503849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550210 2.613107 2 9 0 -3.555643 -0.925066 1.740153 3 9 0 -6.938560 -0.986889 -1.491888 4 8 0 -0.783421 0.307294 -1.221389 5 7 0 -2.204364 2.004697 0.784800 6 7 0 1.569347 -1.036722 0.238605 7 7 0 -1.995106 2.742746 -0.324915 8 7 0 -3.830449 3.466154 0.764855 9 7 0 8.697232 0.779543 -1.731518 10 6 0 -1.506736 -0.179286 -0.116396 11 6 0 -0.867490 -1.537577 0.291260 12 6 0 -1.388226 0.834170 1.047359 13 6 0 -2.976242 -0.397446 -0.489806 14 6 0 -0.783593 -2.491023 -0.903363 15 6 0 0.498885 -1.349170 0.899716 16 6 0 -3.934663 -0.764746 0.452943 17 6 0 -3.420146 -0.237121 -1.803063 18 6 0 2.669327 -0.932461 1.066499 19 6 0 -5.270032 -0.968942 0.152479 20 6 0 -4.751848 -0.432973 -2.158335 21 6 0 -3.307324 2.438448 1.413072 22 6 0 2.416521 -1.173435 2.389558 23 6 0 -5.651658 -0.795620 -1.169334 24 6 0 3.974136 -0.574152 0.479257 25 6 0 -2.994033 3.608049 -0.292384 26 6 0 5.158275 -0.666205 1.223039 27 6 0 4.034639 -0.132365 -0.848750 28 6 0 6.375584 -0.316896 0.660472 29 6 0 5.247487 0.217953 -1.422721 30 6 0 6.421312 0.127347 -0.666638 31 6 0 7.682003 0.488595 -1.256388 32 1 0 -1.519268 -1.969134 1.058041 33 1 0 -0.343978 1.144545 1.132560 34 1 0 -1.719499 0.407357 1.993887 35 1 0 -0.125531 -2.073258 -1.665988 36 1 0 -1.773744 -2.651097 -1.336023 37 1 0 -0.383471 -3.455168 -0.582697 38 1 0 -1.026868 1.242036 -1.341387 39 1 0 -2.694940 0.040122 -2.559027 40 1 0 -5.980309 -1.249800 0.919829 41 1 0 -5.093303 -0.309531 -3.178875 42 1 0 -3.675459 1.985337 2.323088 43 1 0 3.095858 -1.143136 3.228501 44 1 0 -3.115524 4.364841 -1.053966 45 1 0 5.135484 -1.024403 2.246421 46 1 0 3.117856 -0.065265 -1.422387 47 1 0 7.289720 -0.391334 1.238470 48 1 0 5.291201 0.562012 -2.449954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531022 4.239653 6.295540 0.000000 5 N 4.975604 3.364842 6.045288 2.987482 0.000000 6 N 2.561240 5.341594 8.682256 3.077901 4.877443 7 N 5.885740 4.489168 6.301567 2.864136 1.349064 8 N 7.045232 4.506611 5.880718 4.817462 2.186414 9 N 9.345178 12.848779 15.737080 9.506105 11.255117 10 C 3.802549 2.863736 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569848 2.876208 6.369477 2.406367 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826784 14 C 3.953188 4.138196 6.363365 2.816331 5.007993 15 C 1.744520 4.162378 7.820908 2.981152 4.309198 16 C 5.225502 1.351396 3.585403 3.725987 3.282358 17 C 6.219728 3.611926 3.610847 2.754461 3.633305 18 C 2.534987 6.261318 9.942826 4.323527 5.697290 19 C 6.536947 2.337042 2.342702 4.862712 4.317485 20 C 7.373946 4.107466 2.352166 4.144186 4.592815 21 C 5.820452 3.388492 5.775604 4.225197 1.341412 22 C 1.715252 6.012500 10.130053 5.046893 5.833383 23 C 7.480779 3.588196 1.340426 4.991879 4.852242 24 C 3.981017 7.642681 11.096968 5.128693 6.702066 25 C 7.009172 4.999575 6.173456 4.079809 2.086778 26 C 4.698377 8.733085 12.401899 6.498206 7.844375 27 C 4.972930 8.058732 11.025195 4.852407 6.794165 28 C 6.073655 10.008239 13.503629 7.428483 8.889363 29 C 6.290338 9.423660 12.245660 6.034929 7.974691 30 C 6.755901 10.316969 13.431633 7.228299 8.946140 31 C 8.189584 11.715902 14.696713 8.467437 10.208098 32 H 2.789339 2.387923 6.069240 3.304451 4.041702 33 H 3.266257 3.868753 7.410752 2.536765 2.078902 34 H 3.217811 2.282796 6.429086 3.350262 2.061184 35 H 4.400584 4.968481 6.901295 2.509485 5.192073 36 H 4.818519 3.951861 5.428555 3.121852 5.134174 37 H 3.891703 4.675438 7.063160 3.837187 5.915727 38 H 5.159554 4.537282 6.319720 0.973349 2.547317 39 H 6.419037 4.489471 4.494647 2.348310 3.909143 40 H 6.954453 2.580192 2.608399 5.832409 4.986756 41 H 8.326222 5.190388 2.590312 4.773605 5.423315 42 H 5.678133 2.970625 5.834038 4.872682 2.128573 43 H 2.451376 6.819472 11.090358 6.078986 6.631205 44 H 7.964967 5.998661 6.591540 4.682993 3.127548 45 H 4.424012 8.706426 12.639577 6.988029 8.073732 46 H 4.904940 7.434817 10.098798 3.924177 6.122291 47 H 6.774501 10.870071 14.500120 8.468447 9.802266 48 H 7.116496 9.901265 12.364629 6.202845 8.290263 6 7 8 9 10 6 N 0.000000 7 N 5.225635 0.000000 8 N 7.050576 2.253753 0.000000 9 N 7.614916 10.961697 13.053450 0.000000 10 C 3.213021 2.969892 4.411970 10.375400 0.000000 11 C 2.488333 4.469045 5.834444 10.047118 1.555562 12 C 3.591874 2.427778 3.601611 10.461434 1.547728 13 C 4.647756 3.294029 4.151054 11.798184 1.531822 14 C 2.992559 5.403213 6.895959 10.063224 2.546838 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514892 4.082823 4.243661 12.912067 2.561590 17 C 5.450029 3.618738 4.525129 12.160163 2.551339 18 C 1.380665 6.099190 7.854036 6.862616 4.405225 19 C 6.840256 4.972894 4.702922 14.201799 3.854640 20 C 6.787292 4.587619 4.959557 13.510370 3.842477 21 C 6.102303 2.198889 1.322884 12.519975 3.526177 22 C 2.315814 6.493636 7.949219 7.761747 4.760261 23 C 7.360933 5.157853 5.022012 14.446031 4.320755 24 C 2.460670 6.876072 8.793019 5.387731 5.527267 25 C 6.533015 1.321992 1.355538 12.114340 4.072706 26 C 3.739893 8.073907 9.903710 4.831544 6.815684 27 C 2.842159 6.700633 8.798447 4.832249 5.589756 28 C 4.878118 8.966652 10.885103 3.509108 7.921706 29 C 4.226456 7.748220 9.886618 3.508771 6.890850 30 C 5.071104 8.820045 10.876370 2.595985 7.953033 31 C 6.475041 9.979743 12.061834 1.158054 9.283241 32 H 3.328725 4.933641 5.913533 10.941377 2.140798 33 H 3.036098 2.721159 4.204825 9.491030 2.159727 34 H 3.997860 3.302552 3.914443 11.069121 2.200616 35 H 2.752179 5.337385 7.093694 9.272751 2.809999 36 H 4.032606 5.492257 6.787082 11.025744 2.769230 37 H 3.215107 6.409209 7.848710 10.085223 3.494362 38 H 3.798611 2.054953 4.152472 9.742906 1.936758 39 H 5.212530 3.575639 4.906655 11.446095 2.725145 40 H 7.583321 5.776820 5.185184 15.052510 4.715148 41 H 7.523222 5.201952 5.603892 13.908982 4.717967 42 H 6.402023 3.226325 2.155210 13.075827 3.916635 43 H 3.358726 7.324259 8.676914 7.724886 5.770720 44 H 7.266060 2.101914 2.151016 12.363439 4.910837 45 H 4.092531 8.464544 10.136473 5.635980 7.100437 46 H 2.469920 5.935634 8.095300 5.651433 4.806814 47 H 5.842852 9.923438 11.779757 3.488965 8.902710 48 H 4.861738 7.896940 10.098194 3.487767 7.225438 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507546 2.889630 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840423 4.494164 17 C 3.548722 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425504 5.880542 4.269909 2.216367 19 C 4.441281 4.372692 2.449614 4.853831 5.829522 20 C 4.723230 4.816231 2.436807 4.643014 6.145021 21 C 4.797919 2.527923 3.431160 6.002898 5.394146 22 C 3.914101 4.506449 6.162370 4.777039 2.434717 23 C 5.056886 5.074130 2.788933 5.161705 6.512800 24 C 4.940129 5.573243 7.019834 5.312440 3.585361 25 C 5.598241 3.473893 4.010397 6.515983 6.180259 26 C 6.159330 6.718531 8.317238 6.569425 4.720265 27 C 5.225429 5.825537 7.025066 5.364849 4.127869 28 C 7.354489 7.858205 9.422647 7.643705 5.971467 29 C 6.588821 7.107300 8.299324 6.631908 5.513512 30 C 7.537651 8.026598 9.413857 7.669586 6.301485 31 C 8.921570 9.364599 10.722448 8.981595 7.721616 32 H 1.094993 2.806386 2.643635 2.158864 2.117159 33 H 2.859306 1.092724 3.455231 4.189940 2.642584 34 H 2.721696 1.089874 2.897558 4.203640 3.033781 35 H 2.160619 4.172503 3.509744 1.090490 2.738070 36 H 2.170085 4.239837 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766534 3.750309 39 H 3.735350 3.917146 2.133605 3.577872 4.908518 40 H 5.159343 5.044444 3.426075 5.645398 6.479986 41 H 5.604233 5.735565 3.423560 5.339519 6.999165 42 H 4.942058 2.860787 3.752190 6.229822 5.529021 43 H 4.948849 5.364152 7.159069 5.825740 3.494276 44 H 6.457695 4.456990 4.797609 7.243166 7.037808 45 H 6.334169 6.888457 8.583712 6.863496 4.839126 46 H 4.581187 5.216647 6.173984 4.623309 3.728215 47 H 8.291632 8.766135 10.410425 8.612463 6.866414 48 H 7.060595 7.544535 8.550635 6.972523 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634551 6.767538 0.000000 19 C 1.383901 2.789585 7.991882 0.000000 20 C 2.756200 1.392123 8.106965 2.428094 0.000000 21 C 3.402331 4.185083 6.870480 4.129361 4.804858 22 C 6.652447 7.247168 1.368381 8.008086 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911139 7.745837 1.475048 9.258363 9.116996 25 C 4.534494 4.153198 7.384880 5.130977 4.785556 26 C 9.126022 9.106631 2.508039 10.487484 10.473711 27 C 8.099635 7.516349 2.484433 9.395702 8.888629 28 C 10.322056 10.101074 3.778905 11.674913 11.479499 29 C 9.423147 8.687901 3.763852 10.700849 10.047464 30 C 10.454450 9.913557 4.266656 11.771165 11.286214 31 C 11.808455 11.139265 5.704570 13.109711 12.500537 32 H 2.766013 3.846963 4.314984 3.986057 4.811906 33 H 4.123141 4.470984 3.660372 5.449164 5.722575 34 H 2.941987 4.210034 4.681555 4.229807 5.209822 35 H 4.550995 3.774213 4.071747 5.567066 4.933128 36 H 3.380576 2.959062 5.335419 4.155636 3.803337 37 H 4.574045 4.589828 4.289926 5.531752 5.540669 38 H 3.962583 2.851110 4.918151 5.012434 4.165157 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656697 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335803 4.693572 7.095694 3.997745 5.204804 43 H 7.568034 8.282259 2.213722 8.915176 9.545094 44 H 5.408736 4.672472 8.125409 5.877640 5.188083 45 H 9.249408 9.498260 2.735434 10.614255 10.840249 46 H 7.331041 6.551330 2.673530 8.582161 7.912589 47 H 11.258031 11.134448 4.655150 12.619840 12.511569 48 H 9.762359 8.771810 4.633909 10.984357 10.096428 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756461 8.826323 0.000000 24 C 7.935202 2.536643 9.768460 0.000000 25 C 2.091578 7.702565 5.217692 8.163432 0.000000 26 C 9.018944 3.022460 11.072256 1.401382 9.328767 27 C 8.101193 3.766798 9.714269 1.400870 7.981383 28 C 10.095397 4.404268 12.175053 2.421977 10.203081 29 C 9.282086 4.948111 10.949105 2.422060 8.982932 30 C 10.213362 5.202953 12.118630 2.791746 10.045103 31 C 11.475768 6.616688 13.395644 4.229677 11.164141 32 H 4.769694 4.230427 4.838903 5.697233 5.924826 33 H 3.245657 3.817517 6.102001 4.693276 3.888716 34 H 2.642700 4.445461 5.187967 5.972851 4.134719 35 H 6.321385 4.870232 5.693602 4.863811 6.510940 36 H 5.984385 5.798428 4.302185 6.375505 6.461826 37 H 6.875080 4.677666 5.930525 5.330735 7.535805 38 H 3.770799 5.622401 5.056711 5.623462 3.250871 39 H 4.680230 7.217219 3.372223 7.354255 4.237597 40 H 4.581628 8.524828 2.163075 9.987070 5.829752 41 H 5.641550 9.388889 2.141564 9.781125 5.299642 42 H 1.081186 6.862542 4.882222 8.274479 3.152496 43 H 7.558060 1.079927 9.796977 2.941676 8.488650 44 H 3.135929 8.551835 5.751143 8.775403 1.080509 45 H 9.163341 2.726803 11.317338 2.162019 9.695060 46 H 7.455960 4.031233 8.803512 2.146726 7.219787 47 H 10.969754 5.068012 13.169671 3.406306 11.139756 48 H 9.611379 5.890368 11.100869 3.406729 9.087274 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805471 6.152679 8.075682 7.531700 8.391816 33 H 5.793254 4.972763 6.892837 6.217115 7.073964 34 H 7.003607 6.440651 8.236074 7.761957 8.569108 35 H 6.184244 4.662827 7.124725 5.846208 6.978719 36 H 7.651240 6.349705 8.708963 7.585292 8.679100 37 H 6.461420 5.534573 7.555067 6.775334 7.690679 38 H 6.962303 5.267876 7.825216 6.357900 7.561297 39 H 8.745050 6.945648 9.631564 8.025270 9.311004 40 H 11.157982 10.231114 12.393775 11.563098 12.578299 41 H 11.162388 9.422324 12.094462 10.502107 11.793581 42 H 9.288468 8.601792 10.444522 9.837362 10.692772 43 H 2.915973 4.304293 4.246651 5.302446 5.276825 44 H 9.947458 8.449366 10.720965 9.341981 10.443066 45 H 1.084498 3.404067 2.133928 3.875384 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399626 3.328942 0.000000 34 H 9.947820 2.561955 1.782522 0.000000 35 H 8.227298 3.061646 4.270110 4.699880 0.000000 36 H 9.963691 2.502274 4.748161 4.521658 1.777465 37 H 9.003277 2.488042 4.909279 4.831445 1.774747 38 H 8.741815 4.038729 2.568319 3.507204 3.450934 39 H 10.467995 4.301452 4.513821 4.670693 3.444671 40 H 13.943338 4.520777 6.127508 4.696197 6.453135 41 H 12.943778 5.786144 6.577150 6.217230 5.484370 42 H 12.001867 4.678391 3.636351 2.534595 6.707228 43 H 6.618874 5.166485 4.632378 5.207299 5.932832 44 H 11.474007 6.864973 4.778354 5.186518 7.124868 45 H 4.587329 6.825723 5.997460 7.007460 6.639677 46 H 4.600625 5.592867 4.469417 5.940901 3.822425 47 H 2.674411 8.950993 7.787393 9.076045 8.139452 48 H 2.673186 8.068161 6.702910 8.301901 6.074556 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964131 4.801385 0.000000 39 H 3.096288 4.633122 2.389499 0.000000 40 H 4.974705 6.200469 5.988232 4.955803 0.000000 41 H 4.460774 6.230384 4.724364 2.501722 4.297704 42 H 6.205008 6.991413 4.582129 5.346056 4.212788 43 H 6.842650 5.654773 6.600742 8.272177 9.365797 44 H 7.148658 8.296912 3.767891 4.598401 6.605078 45 H 7.950941 6.661185 7.482225 9.248842 11.196941 46 H 5.533691 4.945282 4.346761 5.923820 9.469197 47 H 9.689216 8.460590 8.859413 10.691144 13.301584 48 H 7.840813 7.199047 6.450531 8.003918 11.903152 41 42 43 44 45 41 H 0.000000 42 H 6.127666 0.000000 43 H 10.431286 7.513844 0.000000 44 H 5.502418 4.168940 9.341231 0.000000 45 H 11.600558 9.311129 2.266859 10.393057 0.000000 46 H 8.400479 8.023882 4.774207 7.656147 4.295454 47 H 13.147581 11.272094 4.702542 11.668143 2.461194 48 H 10.446474 10.257132 6.322334 9.331843 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894091 0.0617342 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6309239994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3538. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3538. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2422 668. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000638 -0.000003231 -0.000001953 2 9 0.000000510 -0.000002420 -0.000000058 3 9 -0.000000237 0.000001291 0.000000694 4 8 -0.000000386 0.000001370 0.000000622 5 7 -0.000000081 -0.000001230 0.000002797 6 7 0.000000187 -0.000000329 -0.000001378 7 7 -0.000000299 0.000000274 0.000003362 8 7 0.000000154 -0.000001226 0.000005290 9 7 -0.000000517 0.000002767 -0.000001137 10 6 0.000000363 0.000000001 0.000000259 11 6 0.000000147 -0.000000414 -0.000001491 12 6 0.000000385 -0.000001519 0.000001424 13 6 -0.000000043 0.000000452 0.000000427 14 6 -0.000000042 0.000000935 -0.000002784 15 6 0.000000452 -0.000000922 -0.000001803 16 6 0.000000114 -0.000000946 0.000000468 17 6 -0.000000724 0.000001956 0.000000322 18 6 0.000000207 -0.000001063 -0.000001849 19 6 -0.000000108 -0.000000586 0.000000045 20 6 -0.000000510 0.000002230 0.000000889 21 6 -0.000000096 -0.000001618 0.000004262 22 6 0.000000820 -0.000002732 -0.000001927 23 6 -0.000000162 0.000001001 0.000000521 24 6 0.000000193 -0.000000357 -0.000001563 25 6 -0.000000300 -0.000000092 0.000005700 26 6 0.000000314 -0.000001147 -0.000002088 27 6 -0.000000267 0.000001338 -0.000001049 28 6 0.000000128 -0.000000457 -0.000001746 29 6 -0.000000493 0.000002149 -0.000000946 30 6 -0.000000227 0.000001273 -0.000001358 31 6 -0.000000149 0.000002134 -0.000001378 32 1 0.000000382 -0.000001445 -0.000001901 33 1 0.000000195 -0.000001380 0.000001640 34 1 0.000000369 -0.000002667 0.000001091 35 1 -0.000000261 0.000002032 -0.000002378 36 1 -0.000000154 0.000001465 -0.000002687 37 1 0.000000107 0.000000687 -0.000004018 38 1 -0.000000464 0.000001598 0.000001928 39 1 -0.000000581 0.000002886 0.000000888 40 1 0.000000380 -0.000001587 0.000000144 41 1 -0.000000762 0.000003464 0.000001082 42 1 0.000000407 -0.000003165 0.000003512 43 1 0.000000941 -0.000003709 -0.000002079 44 1 -0.000000577 0.000000952 0.000006260 45 1 0.000000657 -0.000002426 -0.000002492 46 1 -0.000000339 0.000002001 -0.000000743 47 1 0.000000388 -0.000001026 -0.000002257 48 1 -0.000000657 0.000003439 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000101 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 110 DE= 1.91D-11 DEPred=-1.50D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00154 0.00238 0.00384 0.00505 0.00620 Eigenvalues --- 0.00922 0.00940 0.01305 0.01475 0.01493 Eigenvalues --- 0.01579 0.01847 0.01966 0.02094 0.02113 Eigenvalues --- 0.02149 0.02155 0.02187 0.02191 0.02196 Eigenvalues --- 0.02201 0.02211 0.02217 0.02235 0.02242 Eigenvalues --- 0.02272 0.02278 0.02288 0.02309 0.02462 Eigenvalues --- 0.02501 0.02600 0.02789 0.02890 0.04073 Eigenvalues --- 0.04884 0.05099 0.05282 0.05636 0.05669 Eigenvalues --- 0.05715 0.05843 0.06686 0.06884 0.07045 Eigenvalues --- 0.07775 0.08434 0.08821 0.09251 0.12230 Eigenvalues --- 0.14196 0.14762 0.15041 0.15920 0.15981 Eigenvalues --- 0.15993 0.16000 0.16005 0.16008 0.16019 Eigenvalues --- 0.16026 0.16050 0.16095 0.16284 0.17224 Eigenvalues --- 0.17601 0.20002 0.20347 0.20756 0.21977 Eigenvalues --- 0.22467 0.22749 0.23014 0.23693 0.24083 Eigenvalues --- 0.24247 0.24478 0.24915 0.24990 0.25149 Eigenvalues --- 0.25442 0.25950 0.26414 0.26861 0.27888 Eigenvalues --- 0.28445 0.28959 0.29836 0.30972 0.31518 Eigenvalues --- 0.32478 0.33652 0.34012 0.34255 0.34562 Eigenvalues --- 0.34577 0.34636 0.34927 0.35075 0.35193 Eigenvalues --- 0.35462 0.35485 0.35536 0.35615 0.35665 Eigenvalues --- 0.35707 0.35756 0.35944 0.36229 0.36544 Eigenvalues --- 0.36978 0.40097 0.40871 0.42108 0.42608 Eigenvalues --- 0.42861 0.43376 0.44272 0.45984 0.46190 Eigenvalues --- 0.46593 0.46813 0.47283 0.47519 0.47697 Eigenvalues --- 0.48303 0.49459 0.50036 0.50660 0.52236 Eigenvalues --- 0.52944 0.53233 0.55267 0.56524 0.60585 Eigenvalues --- 0.63442 0.66004 1.29987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.28004056D-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: 0.06182 0.93818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89473 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 -0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 0.00000 1.89419 A25 1.95337 0.00000 -0.00000 0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 0.00000 1.89553 A36 1.98878 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.785442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550213 2.613107 2 9 0 -3.555639 -0.925056 1.740159 3 9 0 -6.938567 -0.986898 -1.491871 4 8 0 -0.783425 0.307280 -1.221402 5 7 0 -2.204358 2.004699 0.784781 6 7 0 1.569345 -1.036723 0.238606 7 7 0 -1.995106 2.742738 -0.324943 8 7 0 -3.830426 3.466174 0.764846 9 7 0 8.697229 0.779562 -1.731504 10 6 0 -1.506736 -0.179291 -0.116402 11 6 0 -0.867492 -1.537581 0.291260 12 6 0 -1.388222 0.834172 1.047345 13 6 0 -2.976245 -0.397452 -0.489806 14 6 0 -0.783594 -2.491033 -0.903358 15 6 0 0.498883 -1.349172 0.899716 16 6 0 -3.934663 -0.764744 0.452948 17 6 0 -3.420153 -0.237136 -1.803063 18 6 0 2.669324 -0.932462 1.066500 19 6 0 -5.270033 -0.968941 0.152491 20 6 0 -4.751856 -0.432990 -2.158329 21 6 0 -3.307304 2.438469 1.413064 22 6 0 2.416519 -1.173437 2.389560 23 6 0 -5.651663 -0.795628 -1.169323 24 6 0 3.974134 -0.574150 0.479260 25 6 0 -2.994023 3.608052 -0.292406 26 6 0 5.158278 -0.666251 1.223028 27 6 0 4.034630 -0.132311 -0.848730 28 6 0 6.375587 -0.316938 0.660463 29 6 0 5.247479 0.218012 -1.422698 30 6 0 6.421310 0.127358 -0.666629 31 6 0 7.682000 0.488611 -1.256376 32 1 0 -1.519270 -1.969134 1.058043 33 1 0 -0.343974 1.144544 1.132544 34 1 0 -1.719495 0.407365 1.993876 35 1 0 -0.125530 -2.073272 -1.665983 36 1 0 -1.773745 -2.651107 -1.336019 37 1 0 -0.383475 -3.455177 -0.582686 38 1 0 -1.026872 1.242021 -1.341405 39 1 0 -2.694948 0.040100 -2.559031 40 1 0 -5.980307 -1.249793 0.919845 41 1 0 -5.093314 -0.309555 -3.178869 42 1 0 -3.675433 1.985368 2.323088 43 1 0 3.095857 -1.143135 3.228502 44 1 0 -3.115515 4.364838 -1.053992 45 1 0 5.135490 -1.024494 2.246394 46 1 0 3.117843 -0.065174 -1.422356 47 1 0 7.289727 -0.391414 1.238450 48 1 0 5.291188 0.562112 -2.449917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531029 4.239654 6.295540 0.000000 5 N 4.975609 3.364844 6.045290 2.987482 0.000000 6 N 2.561240 5.341591 8.682257 3.077904 4.877437 7 N 5.885748 4.489167 6.301564 2.864134 1.349064 8 N 7.045235 4.506623 5.880745 4.817469 2.186414 9 N 9.345177 12.848772 15.737087 9.506106 11.255099 10 C 3.802552 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114583 6.351438 2.387200 3.818183 12 C 3.569854 2.876207 6.369477 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826785 14 C 3.953185 4.138200 6.363369 2.816329 5.007993 15 C 1.744520 4.162375 7.820907 2.981155 4.309196 16 C 5.225499 1.351396 3.585403 3.725988 3.282359 17 C 6.219729 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261313 9.942827 4.323533 5.697286 19 C 6.536942 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592817 21 C 5.820454 3.388504 5.775626 4.225203 1.341412 22 C 1.715252 6.012495 10.130051 5.046901 5.833385 23 C 7.480776 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642675 11.096970 5.128697 6.702057 25 C 7.009178 4.999580 6.173469 4.079813 2.086778 26 C 4.698377 8.733084 12.401901 6.498218 7.844389 27 C 4.972929 8.058721 11.025199 4.852400 6.794126 28 C 6.073654 10.008237 13.503632 7.428494 8.889371 29 C 6.290336 9.423649 12.245665 6.034923 7.974653 30 C 6.755900 10.316962 13.431638 7.228302 8.946125 31 C 8.189583 11.715895 14.696719 8.467439 10.208081 32 H 2.789338 2.387923 6.069236 3.304451 4.041704 33 H 3.266264 3.868751 7.410753 2.536767 2.078903 34 H 3.217815 2.282793 6.429083 3.350262 2.061184 35 H 4.400581 4.968486 6.901304 2.509484 5.192073 36 H 4.818517 3.951869 5.428560 3.121846 5.134175 37 H 3.891698 4.675441 7.063161 3.837186 5.915727 38 H 5.159562 4.537282 6.319720 0.973349 2.547316 39 H 6.419039 4.489471 4.494647 2.348309 3.909143 40 H 6.954447 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423316 42 H 5.678132 2.970644 5.834066 4.872689 2.128573 43 H 2.451377 6.819466 11.090356 6.078994 6.631207 44 H 7.964974 5.998665 6.591551 4.682996 3.127547 45 H 4.424012 8.706428 12.639577 6.988046 8.073766 46 H 4.904937 7.434801 10.098802 3.924156 6.122227 47 H 6.774502 10.870072 14.500124 8.468461 9.802287 48 H 7.116494 9.901250 12.364635 6.202831 8.290208 6 7 8 9 10 6 N 0.000000 7 N 5.225631 0.000000 8 N 7.050570 2.253753 0.000000 9 N 7.614917 10.961683 13.053421 0.000000 10 C 3.213020 2.969890 4.411978 10.375397 0.000000 11 C 2.488334 4.469043 5.834452 10.047120 1.555562 12 C 3.591867 2.427778 3.601611 10.461420 1.547727 13 C 4.647756 3.294026 4.151071 11.798185 1.531823 14 C 2.992561 5.403210 6.895971 10.063231 2.546838 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514891 4.082821 4.243679 12.912065 2.561590 17 C 5.450031 3.618735 4.525151 12.160170 2.551340 18 C 1.380664 6.099190 7.854028 6.862616 4.405225 19 C 6.840256 4.972891 4.702945 14.201799 3.854640 20 C 6.787295 4.587616 4.959583 13.510379 3.842477 21 C 6.102295 2.198889 1.322884 12.519948 3.526185 22 C 2.315815 6.493642 7.949215 7.761745 4.760263 23 C 7.360934 5.157850 5.022039 14.446037 4.320756 24 C 2.460670 6.876068 8.793005 5.387731 5.527266 25 C 6.533011 1.321992 1.355537 12.114319 4.072710 26 C 3.739890 8.073928 9.903720 4.831544 6.815689 27 C 2.842163 6.700595 8.798400 4.832249 5.589746 28 C 4.878116 8.966668 10.885106 3.509109 7.921710 29 C 4.226460 7.748183 9.886570 3.508771 6.890840 30 C 5.071104 8.820035 10.876346 2.595985 7.953031 31 C 6.475042 9.979731 12.061807 1.158054 9.283238 32 H 3.328725 4.933640 5.913542 10.941379 2.140798 33 H 3.036089 2.721163 4.204821 9.491013 2.159728 34 H 3.997853 3.302551 3.914442 11.069107 2.200615 35 H 2.752180 5.337383 7.093705 9.272758 2.809999 36 H 4.032608 5.492252 6.787098 11.025751 2.769229 37 H 3.215112 6.409206 7.848721 10.085236 3.494362 38 H 3.798612 2.054951 4.152478 9.742904 1.936758 39 H 5.212534 3.575636 4.906674 11.446104 2.725144 40 H 7.583319 5.776818 5.185206 15.052508 4.715148 41 H 7.523226 5.201950 5.603919 13.908994 4.717967 42 H 6.402015 3.226326 2.155210 13.075796 3.916645 43 H 3.358726 7.324266 8.676908 7.724881 5.770723 44 H 7.266057 2.101914 2.151016 12.363420 4.910841 45 H 4.092524 8.464585 10.136505 5.635981 7.100447 46 H 2.469929 5.935565 8.095229 5.651433 4.806795 47 H 5.842849 9.923468 11.779775 3.488965 8.902718 48 H 4.861743 7.896880 10.098125 3.487767 7.225424 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548722 3.660774 1.395492 3.583429 4.888812 18 C 3.670999 4.425500 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723229 4.816231 2.436807 4.643016 6.145021 21 C 4.797926 2.527923 3.431176 6.002909 5.394145 22 C 3.914102 4.506450 6.162370 4.777038 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512799 24 C 4.940130 5.573236 7.019834 5.312442 3.585361 25 C 5.598244 3.473894 4.010405 6.515988 6.180260 26 C 6.159327 6.718541 8.317242 6.569413 4.720262 27 C 5.225434 5.825506 7.025062 5.364871 4.127872 28 C 7.354487 7.858210 9.422652 7.643697 5.971466 29 C 6.588826 7.107271 8.299320 6.631929 5.513514 30 C 7.537653 8.026586 9.413858 7.669593 6.301486 31 C 8.921572 9.364586 10.722449 8.981602 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642581 34 H 2.721695 1.089874 2.897556 4.203640 3.033778 35 H 2.160619 4.172502 3.509749 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766532 3.750311 39 H 3.735349 3.917145 2.133605 3.577871 4.908519 40 H 5.159343 5.044443 3.426075 5.645403 6.479984 41 H 5.604232 5.735565 3.423560 5.339521 6.999166 42 H 4.942067 2.860788 3.752209 6.229836 5.529019 43 H 4.948849 5.364154 7.159070 5.825739 3.494276 44 H 6.457698 4.456991 4.797616 7.243171 7.037809 45 H 6.334161 6.888482 8.583718 6.863471 4.839120 46 H 4.581196 5.216596 6.173975 4.623350 3.728220 47 H 8.291628 8.766150 10.410432 8.612448 6.866412 48 H 7.060602 7.544494 8.550628 6.972555 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767541 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392123 8.106967 2.428094 0.000000 21 C 3.402348 4.185101 6.870471 4.129381 4.804878 22 C 6.652444 7.247171 1.368380 8.008082 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745841 1.475048 9.258361 9.117000 25 C 4.534501 4.153209 7.384876 5.130986 4.785569 26 C 9.126023 9.106637 2.508039 10.487485 10.473717 27 C 8.099628 7.516351 2.484433 9.395699 8.888633 28 C 10.322057 10.101082 3.778905 11.674914 11.479506 29 C 9.423141 8.687904 3.763852 10.700847 10.047470 30 C 10.454448 9.913563 4.266656 11.771165 11.286221 31 C 11.808453 11.139272 5.704570 13.109711 12.500546 32 H 2.766011 3.846960 4.314984 3.986055 4.811902 33 H 4.123140 4.470985 3.660366 5.449163 5.722577 34 H 2.941983 4.210031 4.681549 4.229803 5.209819 35 H 4.551001 3.774219 4.071747 5.567073 4.933135 36 H 3.380583 2.959062 5.335419 4.155644 3.803339 37 H 4.574047 4.589828 4.289929 5.531754 5.540670 38 H 3.962583 2.851111 4.918155 5.012434 4.165157 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335827 4.693593 7.095681 3.997773 5.204829 43 H 7.568031 8.282262 2.213722 8.915172 9.545096 44 H 5.408742 4.672481 8.125408 5.877648 5.188095 45 H 9.249411 9.498267 2.735433 10.614256 10.840253 46 H 7.331031 6.551329 2.673530 8.582156 7.912592 47 H 11.258034 11.134457 4.655150 12.619842 12.511577 48 H 9.762352 8.771812 4.633909 10.984354 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756482 8.826322 0.000000 24 C 7.935187 2.536642 9.768462 0.000000 25 C 2.091578 7.702567 5.217704 8.163424 0.000000 26 C 9.018951 3.022461 11.072258 1.401382 9.328784 27 C 8.101149 3.766795 9.714270 1.400870 7.981339 28 C 10.095398 4.404269 12.175057 2.421977 10.203092 29 C 9.282041 4.948108 10.949108 2.422059 8.982888 30 C 10.213339 5.202951 12.118634 2.791746 10.045086 31 C 11.475742 6.616686 13.395649 4.229677 11.164122 32 H 4.769703 4.230427 4.838899 5.697232 5.924830 33 H 3.245652 3.817519 6.102002 4.693266 3.888716 34 H 2.642699 4.445461 5.187963 5.972843 4.134719 35 H 6.321394 4.870230 5.693610 4.863813 6.510946 36 H 5.984400 5.798427 4.302190 6.375507 6.461832 37 H 6.875089 4.677665 5.930527 5.330741 7.535810 38 H 3.770804 5.622409 5.056711 5.623465 3.250874 39 H 4.680245 7.217224 3.372224 7.354262 4.237607 40 H 4.581646 8.524822 2.163075 9.987067 5.829760 41 H 5.641571 9.388892 2.141564 9.781131 5.299655 42 H 1.081186 6.862532 4.882250 8.274461 3.152496 43 H 7.558053 1.079927 9.796975 2.941674 8.488651 44 H 3.135929 8.551839 5.751153 8.775397 1.080509 45 H 9.163368 2.726808 11.317340 2.162018 9.695100 46 H 7.455894 4.031228 8.803512 2.146726 7.219715 47 H 10.969767 5.068014 13.169675 3.406306 11.139783 48 H 9.611317 5.890364 11.100873 3.406729 9.087206 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805466 6.152683 8.075679 7.531705 8.391817 33 H 5.793267 4.972723 6.892843 6.217078 7.073949 34 H 7.003615 6.440623 8.236077 7.761930 8.569096 35 H 6.184231 4.662850 7.124717 5.846229 6.978724 36 H 7.651229 6.349725 8.708955 7.585311 8.679105 37 H 6.461403 5.534607 7.555057 6.775366 7.690689 38 H 6.962320 5.267857 7.825230 6.357883 7.561296 39 H 8.745059 6.945652 9.631574 8.025276 9.311013 40 H 11.157980 10.231109 12.393774 11.563094 12.578297 41 H 11.162395 9.422332 12.094471 10.502117 11.793592 42 H 9.288469 8.601748 10.444517 9.837317 10.692746 43 H 2.915977 4.304286 4.246652 5.302438 5.276820 44 H 9.947479 8.449323 10.720980 9.341936 10.443051 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399609 3.328943 0.000000 34 H 9.947806 2.561957 1.782522 0.000000 35 H 8.227305 3.061646 4.270107 4.699878 0.000000 36 H 9.963698 2.502275 4.748159 4.521658 1.777465 37 H 9.003289 2.488041 4.909278 4.831444 1.774747 38 H 8.741813 4.038729 2.568321 3.507204 3.450933 39 H 10.468005 4.301449 4.513823 4.670691 3.444675 40 H 13.943336 4.520775 6.127507 4.696194 6.453142 41 H 12.943790 5.786140 6.577151 6.217228 5.484378 42 H 12.001838 4.678404 3.636344 2.534594 6.707240 43 H 6.618869 5.166485 4.632380 5.207299 5.932830 44 H 11.473989 6.864976 4.778355 5.186518 7.124873 45 H 4.587330 6.825713 5.997492 7.007482 6.639651 46 H 4.600625 5.592876 4.469352 5.940857 3.822471 47 H 2.674412 8.950988 7.787411 9.076057 8.139436 48 H 2.673186 8.068168 6.702858 8.301863 6.074590 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801384 0.000000 39 H 3.096283 4.633121 2.389499 0.000000 40 H 4.974713 6.200472 5.988231 4.955803 0.000000 41 H 4.460774 6.230384 4.724364 2.501723 4.297704 42 H 6.205029 6.991426 4.582134 5.346074 4.212815 43 H 6.842649 5.654771 6.600751 8.272182 9.365790 44 H 7.148662 8.296916 3.767894 4.598410 6.605085 45 H 7.950917 6.661148 7.482252 9.248850 11.196939 46 H 5.533727 4.945341 4.346720 5.923821 9.469191 47 H 9.689201 8.460568 8.859434 10.691155 13.301584 48 H 7.840843 7.199095 6.450500 8.003922 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127691 0.000000 43 H 10.431288 7.513832 0.000000 44 H 5.502431 4.168940 9.341235 0.000000 45 H 11.600563 9.311150 2.266873 10.393100 0.000000 46 H 8.400486 8.023819 4.774197 7.656073 4.295454 47 H 13.147590 11.272101 4.702546 11.668174 2.461195 48 H 10.446486 10.257072 6.322324 9.331773 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305345199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1537. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3128. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2819 2632. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000825 -0.000003173 -0.000001937 2 9 0.000000494 -0.000002422 -0.000000118 3 9 -0.000000331 0.000001277 0.000000647 4 8 -0.000000340 0.000001441 0.000000708 5 7 -0.000000040 -0.000001159 0.000003136 6 7 0.000000072 -0.000000199 -0.000001574 7 7 -0.000000220 0.000000141 0.000004050 8 7 -0.000000082 -0.000001265 0.000005346 9 7 -0.000000538 0.000002747 -0.000001138 10 6 -0.000000086 -0.000000002 0.000000265 11 6 0.000000135 -0.000000406 -0.000001563 12 6 0.000000218 -0.000001349 0.000001475 13 6 -0.000000180 0.000000338 0.000000416 14 6 -0.000000042 0.000001011 -0.000002740 15 6 0.000000381 -0.000001087 -0.000001749 16 6 0.000000250 -0.000000834 0.000000044 17 6 -0.000000390 0.000001918 0.000000777 18 6 0.000000346 -0.000001140 -0.000001660 19 6 0.000000142 -0.000000611 0.000000291 20 6 -0.000000471 0.000002278 0.000000748 21 6 0.000000288 -0.000002035 0.000003878 22 6 0.000000678 -0.000002769 -0.000001918 23 6 -0.000000276 0.000000958 0.000000634 24 6 0.000000178 -0.000000299 -0.000001628 25 6 -0.000000417 0.000000185 0.000005244 26 6 0.000000346 -0.000001123 -0.000002016 27 6 -0.000000215 0.000001305 -0.000001086 28 6 0.000000187 -0.000000361 -0.000001833 29 6 -0.000000442 0.000002099 -0.000000998 30 6 -0.000000232 0.000001270 -0.000001348 31 6 -0.000000213 0.000002110 -0.000001322 32 1 0.000000424 -0.000001418 -0.000001917 33 1 0.000000191 -0.000001434 0.000001597 34 1 0.000000485 -0.000002592 0.000001018 35 1 -0.000000269 0.000002005 -0.000002392 36 1 -0.000000125 0.000001472 -0.000002674 37 1 0.000000117 0.000000657 -0.000004018 38 1 -0.000000429 0.000001533 0.000001866 39 1 -0.000000667 0.000002902 0.000000836 40 1 0.000000323 -0.000001598 0.000000096 41 1 -0.000000804 0.000003481 0.000001006 42 1 0.000000430 -0.000003135 0.000003434 43 1 0.000000890 -0.000003729 -0.000002088 44 1 -0.000000594 0.000001036 0.000006225 45 1 0.000000653 -0.000002355 -0.000002457 46 1 -0.000000355 0.000001940 -0.000000766 47 1 0.000000355 -0.000000971 -0.000002232 48 1 -0.000000652 0.000003363 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000028 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 111 DE= 7.73D-12 DEPred=-6.79D-11 R=-1.14D-01 Trust test=-1.14D-01 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00096 0.00277 0.00335 0.00463 0.00597 Eigenvalues --- 0.00896 0.00941 0.01325 0.01491 0.01508 Eigenvalues --- 0.01581 0.01847 0.01968 0.02093 0.02112 Eigenvalues --- 0.02148 0.02154 0.02187 0.02191 0.02196 Eigenvalues --- 0.02200 0.02211 0.02217 0.02235 0.02242 Eigenvalues --- 0.02273 0.02279 0.02289 0.02310 0.02482 Eigenvalues --- 0.02501 0.02596 0.02790 0.02895 0.04072 Eigenvalues --- 0.04893 0.05131 0.05278 0.05632 0.05668 Eigenvalues --- 0.05713 0.05838 0.06722 0.07008 0.07170 Eigenvalues --- 0.07796 0.08419 0.08854 0.09267 0.12310 Eigenvalues --- 0.14386 0.15041 0.15146 0.15919 0.15984 Eigenvalues --- 0.15993 0.16000 0.16005 0.16010 0.16017 Eigenvalues --- 0.16025 0.16048 0.16095 0.16283 0.17263 Eigenvalues --- 0.17596 0.20170 0.20422 0.21268 0.21980 Eigenvalues --- 0.22495 0.22753 0.23005 0.23672 0.24108 Eigenvalues --- 0.24252 0.24517 0.24911 0.24992 0.25142 Eigenvalues --- 0.25412 0.25951 0.26413 0.26922 0.28024 Eigenvalues --- 0.28530 0.28947 0.29856 0.31066 0.31598 Eigenvalues --- 0.32546 0.33705 0.34013 0.34306 0.34566 Eigenvalues --- 0.34578 0.34712 0.34937 0.35052 0.35209 Eigenvalues --- 0.35464 0.35485 0.35542 0.35615 0.35682 Eigenvalues --- 0.35710 0.35771 0.35939 0.36241 0.36562 Eigenvalues --- 0.36948 0.40099 0.40899 0.42108 0.42647 Eigenvalues --- 0.43013 0.43493 0.44268 0.45973 0.46290 Eigenvalues --- 0.46634 0.46908 0.47285 0.47519 0.47740 Eigenvalues --- 0.48322 0.49582 0.50086 0.50729 0.52302 Eigenvalues --- 0.52942 0.53280 0.55295 0.56537 0.60626 Eigenvalues --- 0.63516 0.66045 1.30027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.37933936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.82499 0.17501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.290358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550214 2.613106 2 9 0 -3.555640 -0.925058 1.740157 3 9 0 -6.938567 -0.986898 -1.491874 4 8 0 -0.783425 0.307282 -1.221401 5 7 0 -2.204359 2.004698 0.784784 6 7 0 1.569345 -1.036723 0.238605 7 7 0 -1.995108 2.742737 -0.324940 8 7 0 -3.830424 3.466177 0.764855 9 7 0 8.697229 0.779560 -1.731506 10 6 0 -1.506737 -0.179291 -0.116403 11 6 0 -0.867492 -1.537581 0.291258 12 6 0 -1.388223 0.834170 1.047346 13 6 0 -2.976245 -0.397452 -0.489807 14 6 0 -0.783593 -2.491032 -0.903361 15 6 0 0.498883 -1.349172 0.899715 16 6 0 -3.934664 -0.764744 0.452947 17 6 0 -3.420153 -0.237134 -1.803064 18 6 0 2.669324 -0.932462 1.066500 19 6 0 -5.270033 -0.968941 0.152488 20 6 0 -4.751855 -0.432988 -2.158331 21 6 0 -3.307302 2.438469 1.413071 22 6 0 2.416519 -1.173438 2.389559 23 6 0 -5.651663 -0.795628 -1.169325 24 6 0 3.974134 -0.574150 0.479259 25 6 0 -2.994023 3.608054 -0.292399 26 6 0 5.158276 -0.666238 1.223032 27 6 0 4.034632 -0.132325 -0.848734 28 6 0 6.375585 -0.316925 0.660467 29 6 0 5.247481 0.217998 -1.422703 30 6 0 6.421310 0.127357 -0.666630 31 6 0 7.682000 0.488608 -1.256377 32 1 0 -1.519270 -1.969135 1.058041 33 1 0 -0.343974 1.144543 1.132545 34 1 0 -1.719496 0.407362 1.993876 35 1 0 -0.125530 -2.073270 -1.665986 36 1 0 -1.773744 -2.651106 -1.336022 37 1 0 -0.383474 -3.455176 -0.582690 38 1 0 -1.026873 1.242024 -1.341404 39 1 0 -2.694948 0.040103 -2.559031 40 1 0 -5.980308 -1.249794 0.919842 41 1 0 -5.093313 -0.309553 -3.178871 42 1 0 -3.675429 1.985368 2.323095 43 1 0 3.095856 -1.143136 3.228501 44 1 0 -3.115516 4.364841 -1.053984 45 1 0 5.135487 -1.024469 2.246402 46 1 0 3.117846 -0.065198 -1.422364 47 1 0 7.289724 -0.391391 1.238457 48 1 0 5.291191 0.562087 -2.449926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531028 4.239654 6.295540 0.000000 5 N 4.975608 3.364843 6.045291 2.987482 0.000000 6 N 2.561240 5.341591 8.682257 3.077904 4.877437 7 N 5.885747 4.489166 6.301563 2.864133 1.349064 8 N 7.045233 4.506624 5.880752 4.817471 2.186414 9 N 9.345177 12.848773 15.737087 9.506107 11.255101 10 C 3.802552 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351438 2.387200 3.818183 12 C 3.569853 2.876207 6.369478 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826785 14 C 3.953186 4.138201 6.363369 2.816329 5.007993 15 C 1.744521 4.162376 7.820907 2.981155 4.309196 16 C 5.225499 1.351396 3.585403 3.725988 3.282359 17 C 6.219729 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261313 9.942827 4.323533 5.697285 19 C 6.536942 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592818 21 C 5.820451 3.388506 5.775632 4.225205 1.341412 22 C 1.715252 6.012495 10.130051 5.046900 5.833383 23 C 7.480776 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642676 11.096970 5.128697 6.702057 25 C 7.009177 4.999580 6.173471 4.079814 2.086778 26 C 4.698377 8.733083 12.401901 6.498216 7.844384 27 C 4.972929 8.058723 11.025199 4.852403 6.794134 28 C 6.073655 10.008236 13.503632 7.428492 8.889366 29 C 6.290337 9.423651 12.245665 6.034925 7.974661 30 C 6.755901 10.316963 13.431638 7.228302 8.946127 31 C 8.189584 11.715897 14.696719 8.467440 10.208084 32 H 2.789338 2.387924 6.069236 3.304451 4.041703 33 H 3.266263 3.868751 7.410753 2.536767 2.078903 34 H 3.217814 2.282793 6.429084 3.350262 2.061184 35 H 4.400581 4.968486 6.901303 2.509484 5.192073 36 H 4.818517 3.951870 5.428560 3.121847 5.134175 37 H 3.891698 4.675442 7.063162 3.837187 5.915727 38 H 5.159562 4.537282 6.319720 0.973349 2.547317 39 H 6.419038 4.489471 4.494647 2.348309 3.909144 40 H 6.954447 2.580191 2.608400 5.832409 4.986758 41 H 8.326221 5.190388 2.590311 4.773605 5.423318 42 H 5.678130 2.970648 5.834074 4.872691 2.128573 43 H 2.451377 6.819466 11.090355 6.078994 6.631205 44 H 7.964973 5.998664 6.591553 4.682997 3.127547 45 H 4.424012 8.706426 12.639576 6.988043 8.073755 46 H 4.904938 7.434805 10.098802 3.924162 6.122242 47 H 6.774502 10.870070 14.500124 8.468458 9.802279 48 H 7.116494 9.901254 12.364635 6.202835 8.290220 6 7 8 9 10 6 N 0.000000 7 N 5.225631 0.000000 8 N 7.050571 2.253753 0.000000 9 N 7.614917 10.961687 13.053422 0.000000 10 C 3.213020 2.969889 4.411980 10.375398 0.000000 11 C 2.488334 4.469043 5.834454 10.047120 1.555562 12 C 3.591867 2.427778 3.601611 10.461422 1.547727 13 C 4.647756 3.294025 4.151075 11.798186 1.531823 14 C 2.992561 5.403210 6.895974 10.063230 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514891 4.082819 4.243683 12.912065 2.561590 17 C 5.450031 3.618735 4.525157 12.160170 2.551339 18 C 1.380664 6.099190 7.854027 6.862616 4.405225 19 C 6.840256 4.972890 4.702950 14.201800 3.854640 20 C 6.787295 4.587615 4.959591 13.510379 3.842477 21 C 6.102296 2.198889 1.322884 12.519949 3.526186 22 C 2.315815 6.493641 7.949212 7.761746 4.760263 23 C 7.360934 5.157849 5.022045 14.446037 4.320756 24 C 2.460670 6.876069 8.793004 5.387731 5.527266 25 C 6.533012 1.321992 1.355537 12.114322 4.072711 26 C 3.739891 8.073923 9.903712 4.831544 6.815688 27 C 2.842162 6.700605 8.798409 4.832249 5.589748 28 C 4.878117 8.966664 10.885099 3.509109 7.921709 29 C 4.226459 7.748192 9.886578 3.508771 6.890843 30 C 5.071104 8.820037 10.876347 2.595985 7.953031 31 C 6.475042 9.979734 12.061808 1.158054 9.283239 32 H 3.328725 4.933639 5.913544 10.941378 2.140798 33 H 3.036090 2.721163 4.204820 9.491015 2.159728 34 H 3.997853 3.302551 3.914442 11.069109 2.200615 35 H 2.752180 5.337382 7.093708 9.272756 2.809999 36 H 4.032608 5.492252 6.787103 11.025750 2.769230 37 H 3.215111 6.409206 7.848723 10.085233 3.494362 38 H 3.798613 2.054950 4.152479 9.742906 1.936758 39 H 5.212534 3.575636 4.906680 11.446104 2.725144 40 H 7.583320 5.776817 5.185210 15.052509 4.715148 41 H 7.523226 5.201949 5.603927 13.908994 4.717967 42 H 6.402015 3.226326 2.155210 13.075796 3.916647 43 H 3.358726 7.324265 8.676904 7.724883 5.770722 44 H 7.266058 2.101914 2.151016 12.363423 4.910841 45 H 4.092526 8.464575 10.136491 5.635981 7.100444 46 H 2.469926 5.935583 8.095246 5.651433 4.806800 47 H 5.842850 9.923461 11.779763 3.488965 8.902716 48 H 4.861742 7.896896 10.098140 3.487767 7.225427 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548721 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425499 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723229 4.816231 2.436807 4.643016 6.145021 21 C 4.797928 2.527923 3.431179 6.002911 5.394145 22 C 3.914102 4.506449 6.162370 4.777038 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512799 24 C 4.940130 5.573236 7.019835 5.312442 3.585361 25 C 5.598245 3.473894 4.010407 6.515990 6.180260 26 C 6.159328 6.718537 8.317241 6.569416 4.720263 27 C 5.225433 5.825512 7.025064 5.364865 4.127871 28 C 7.354487 7.858207 9.422651 7.643699 5.971466 29 C 6.588825 7.107276 8.299322 6.631924 5.513513 30 C 7.537652 8.026587 9.413859 7.669592 6.301485 31 C 8.921572 9.364588 10.722450 8.981601 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189938 2.642581 34 H 2.721695 1.089874 2.897556 4.203640 3.033778 35 H 2.160619 4.172502 3.509749 1.090490 2.738070 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766533 3.750312 39 H 3.735348 3.917145 2.133605 3.577871 4.908519 40 H 5.159343 5.044443 3.426075 5.645403 6.479984 41 H 5.604232 5.735565 3.423560 5.339521 6.999166 42 H 4.942069 2.860788 3.752214 6.229839 5.529019 43 H 4.948849 5.364153 7.159069 5.825739 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037810 45 H 6.334164 6.888473 8.583717 6.863478 4.839122 46 H 4.581194 5.216608 6.173978 4.623339 3.728218 47 H 8.291629 8.766145 10.410430 8.612452 6.866412 48 H 7.060600 7.544502 8.550631 6.972547 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402352 4.185106 6.870469 4.129386 4.804884 22 C 6.652444 7.247171 1.368381 8.008082 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745841 1.475048 9.258362 9.117000 25 C 4.534502 4.153212 7.384876 5.130987 4.785572 26 C 9.126022 9.106636 2.508039 10.487484 10.473716 27 C 8.099630 7.516352 2.484433 9.395700 8.888633 28 C 10.322056 10.101081 3.778905 11.674913 11.479505 29 C 9.423143 8.687905 3.763852 10.700848 10.047470 30 C 10.454448 9.913563 4.266656 11.771165 11.286221 31 C 11.808453 11.139272 5.704571 13.109711 12.500545 32 H 2.766012 3.846960 4.314984 3.986055 4.811902 33 H 4.123140 4.470985 3.660366 5.449164 5.722577 34 H 2.941984 4.210032 4.681549 4.229804 5.209820 35 H 4.551001 3.774218 4.071747 5.567073 4.933135 36 H 3.380583 2.959062 5.335419 4.155644 3.803339 37 H 4.574048 4.589828 4.289928 5.531755 5.540670 38 H 3.962583 2.851110 4.918156 5.012434 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335832 4.693599 7.095679 3.997780 5.204837 43 H 7.568030 8.282261 2.213722 8.915172 9.545095 44 H 5.408742 4.672484 8.125408 5.877649 5.188097 45 H 9.249409 9.498265 2.735433 10.614255 10.840252 46 H 7.331034 6.551330 2.673530 8.582158 7.912593 47 H 11.258033 11.134456 4.655150 12.619841 12.511576 48 H 9.762354 8.771813 4.633909 10.984356 10.096435 21 22 23 24 25 21 C 0.000000 22 C 6.838240 0.000000 23 C 4.756488 8.826321 0.000000 24 C 7.935187 2.536642 9.768462 0.000000 25 C 2.091578 7.702566 5.217706 8.163424 0.000000 26 C 9.018943 3.022461 11.072258 1.401382 9.328777 27 C 8.101157 3.766796 9.714271 1.400870 7.981349 28 C 10.095391 4.404269 12.175056 2.421977 10.203087 29 C 9.282048 4.948109 10.949108 2.422059 8.982898 30 C 10.213339 5.202952 12.118634 2.791746 10.045088 31 C 11.475743 6.616687 13.395649 4.229677 11.164124 32 H 4.769704 4.230427 4.838899 5.697232 5.924830 33 H 3.245651 3.817517 6.102002 4.693266 3.888716 34 H 2.642699 4.445459 5.187964 5.972843 4.134719 35 H 6.321396 4.870231 5.693609 4.863813 6.510947 36 H 5.984403 5.798427 4.302190 6.375507 6.461835 37 H 6.875091 4.677665 5.930527 5.330740 7.535811 38 H 3.770805 5.622409 5.056710 5.623466 3.250876 39 H 4.680249 7.217223 3.372224 7.354261 4.237611 40 H 4.581650 8.524822 2.163075 9.987067 5.829761 41 H 5.641577 9.388891 2.141564 9.781131 5.299659 42 H 1.081186 6.862529 4.882258 8.274460 3.152496 43 H 7.558049 1.079927 9.796975 2.941674 8.488649 44 H 3.135929 8.551838 5.751155 8.775397 1.080509 45 H 9.163355 2.726807 11.317339 2.162018 9.695087 46 H 7.455909 4.031230 8.803514 2.146726 7.219733 47 H 10.969757 5.068014 13.169674 3.406306 11.139773 48 H 9.611329 5.890365 11.100873 3.406729 9.087223 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805468 6.152682 8.075680 7.531704 8.391816 33 H 5.793261 4.972731 6.892839 6.217085 7.073950 34 H 7.003611 6.440628 8.236074 7.761935 8.569097 35 H 6.184235 4.662844 7.124719 5.846224 6.978723 36 H 7.651233 6.349720 8.708957 7.585306 8.679104 37 H 6.461408 5.534598 7.555060 6.775358 7.690687 38 H 6.962317 5.267864 7.825228 6.357889 7.561298 39 H 8.745058 6.945653 9.631573 8.025276 9.311012 40 H 11.157980 10.231111 12.393773 11.563095 12.578297 41 H 11.162395 9.422332 12.094470 10.502117 11.793591 42 H 9.288461 8.601754 10.444510 9.837323 10.692746 43 H 2.915976 4.304288 4.246652 5.302440 5.276822 44 H 9.947472 8.449334 10.720974 9.341947 10.443054 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399611 3.328943 0.000000 34 H 9.947808 2.561956 1.782522 0.000000 35 H 8.227304 3.061646 4.270107 4.699878 0.000000 36 H 9.963697 2.502274 4.748159 4.521658 1.777465 37 H 9.003286 2.488041 4.909277 4.831444 1.774747 38 H 8.741815 4.038729 2.568322 3.507204 3.450933 39 H 10.468004 4.301448 4.513823 4.670691 3.444674 40 H 13.943337 4.520775 6.127508 4.696194 6.453142 41 H 12.943789 5.786140 6.577152 6.217228 5.484377 42 H 12.001838 4.678406 3.636343 2.534593 6.707242 43 H 6.618871 5.166485 4.632379 5.207298 5.932830 44 H 11.473992 6.864976 4.778355 5.186518 7.124874 45 H 4.587330 6.825716 5.997482 7.007475 6.639658 46 H 4.600625 5.592874 4.469367 5.940866 3.822459 47 H 2.674412 8.950989 7.787404 9.076051 8.139440 48 H 2.673186 8.068166 6.702869 8.301871 6.074581 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801384 0.000000 39 H 3.096283 4.633120 2.389499 0.000000 40 H 4.974713 6.200473 5.988231 4.955803 0.000000 41 H 4.460774 6.230384 4.724364 2.501723 4.297704 42 H 6.205033 6.991429 4.582136 5.346079 4.212821 43 H 6.842649 5.654771 6.600751 8.272181 9.365790 44 H 7.148665 8.296917 3.767895 4.598413 6.605086 45 H 7.950924 6.661158 7.482247 9.248849 11.196938 46 H 5.533718 4.945325 4.346732 5.923823 9.469193 47 H 9.689206 8.460574 8.859431 10.691154 13.301583 48 H 7.840836 7.199083 6.450509 8.003923 11.903148 41 42 43 44 45 41 H 0.000000 42 H 6.127699 0.000000 43 H 10.431288 7.513827 0.000000 44 H 5.502434 4.168940 9.341233 0.000000 45 H 11.600563 9.311136 2.266869 10.393087 0.000000 46 H 8.400486 8.023832 4.774200 7.656093 4.295454 47 H 13.147589 11.272090 4.702545 11.668164 2.461195 48 H 10.446485 10.257083 6.322327 9.331791 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303787267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 68. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000777 -0.000003139 -0.000001987 2 9 0.000000513 -0.000002418 -0.000000115 3 9 -0.000000310 0.000001280 0.000000664 4 8 -0.000000335 0.000001411 0.000000680 5 7 0.000000043 -0.000001122 0.000003096 6 7 0.000000108 -0.000000190 -0.000001561 7 7 -0.000000299 0.000000250 0.000004009 8 7 -0.000000124 -0.000001262 0.000005296 9 7 -0.000000478 0.000002748 -0.000001169 10 6 -0.000000023 0.000000012 0.000000269 11 6 0.000000195 -0.000000435 -0.000001549 12 6 0.000000214 -0.000001405 0.000001492 13 6 -0.000000088 0.000000344 0.000000385 14 6 -0.000000046 0.000001027 -0.000002732 15 6 0.000000329 -0.000001093 -0.000001677 16 6 0.000000184 -0.000000867 0.000000165 17 6 -0.000000441 0.000001919 0.000000685 18 6 0.000000356 -0.000001124 -0.000001693 19 6 0.000000096 -0.000000607 0.000000260 20 6 -0.000000513 0.000002260 0.000000779 21 6 0.000000200 -0.000002027 0.000003943 22 6 0.000000683 -0.000002779 -0.000001949 23 6 -0.000000239 0.000000980 0.000000576 24 6 0.000000163 -0.000000310 -0.000001607 25 6 -0.000000292 0.000000102 0.000005248 26 6 0.000000387 -0.000001149 -0.000002029 27 6 -0.000000185 0.000001355 -0.000001103 28 6 0.000000215 -0.000000331 -0.000002029 29 6 -0.000000287 0.000002134 -0.000000912 30 6 -0.000000132 0.000001284 -0.000001390 31 6 -0.000000538 0.000002053 -0.000001164 32 1 0.000000410 -0.000001428 -0.000001912 33 1 0.000000197 -0.000001436 0.000001592 34 1 0.000000475 -0.000002588 0.000001042 35 1 -0.000000269 0.000002003 -0.000002400 36 1 -0.000000145 0.000001475 -0.000002685 37 1 0.000000110 0.000000661 -0.000004021 38 1 -0.000000437 0.000001532 0.000001887 39 1 -0.000000661 0.000002902 0.000000839 40 1 0.000000326 -0.000001596 0.000000102 41 1 -0.000000787 0.000003479 0.000001026 42 1 0.000000430 -0.000003145 0.000003467 43 1 0.000000911 -0.000003735 -0.000002075 44 1 -0.000000607 0.000001037 0.000006231 45 1 0.000000645 -0.000002413 -0.000002449 46 1 -0.000000376 0.000001977 -0.000000763 47 1 0.000000326 -0.000001018 -0.000002237 48 1 -0.000000683 0.000003392 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000045 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 112 DE= -5.46D-12 DEPred=-3.29D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00175 0.00228 0.00305 0.00487 0.00597 Eigenvalues --- 0.00901 0.00940 0.01296 0.01475 0.01496 Eigenvalues --- 0.01580 0.01846 0.01973 0.02093 0.02112 Eigenvalues --- 0.02148 0.02155 0.02187 0.02191 0.02197 Eigenvalues --- 0.02200 0.02210 0.02216 0.02235 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02309 0.02466 Eigenvalues --- 0.02502 0.02597 0.02793 0.02922 0.04072 Eigenvalues --- 0.04878 0.05136 0.05291 0.05633 0.05687 Eigenvalues --- 0.05716 0.05857 0.06722 0.06950 0.07164 Eigenvalues --- 0.07793 0.08422 0.08826 0.09235 0.12330 Eigenvalues --- 0.14046 0.14771 0.15065 0.15919 0.15982 Eigenvalues --- 0.15993 0.16000 0.16005 0.16009 0.16016 Eigenvalues --- 0.16025 0.16048 0.16098 0.16284 0.17252 Eigenvalues --- 0.17573 0.19849 0.20348 0.20685 0.21979 Eigenvalues --- 0.22452 0.22753 0.23041 0.23688 0.24072 Eigenvalues --- 0.24256 0.24478 0.24913 0.24987 0.25152 Eigenvalues --- 0.25411 0.25952 0.26416 0.26867 0.27862 Eigenvalues --- 0.28397 0.28970 0.29836 0.31029 0.31526 Eigenvalues --- 0.32490 0.33713 0.34021 0.34271 0.34561 Eigenvalues --- 0.34579 0.34650 0.34928 0.35071 0.35184 Eigenvalues --- 0.35461 0.35486 0.35531 0.35615 0.35676 Eigenvalues --- 0.35706 0.35759 0.35940 0.36231 0.36535 Eigenvalues --- 0.37057 0.40061 0.40812 0.42115 0.42553 Eigenvalues --- 0.42840 0.43388 0.44210 0.45983 0.46214 Eigenvalues --- 0.46620 0.46875 0.47289 0.47527 0.47717 Eigenvalues --- 0.48304 0.49436 0.50098 0.50740 0.52247 Eigenvalues --- 0.52943 0.53296 0.55311 0.56532 0.60526 Eigenvalues --- 0.63557 0.66016 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.69212116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75334385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 -0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 -0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 -0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 -0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12663 0.00000 0.00000 -0.00001 -0.00001 3.12663 D5 -2.90048 -0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30042 0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02897 -0.00000 0.00000 -0.00001 -0.00001 3.02895 D9 0.01399 -0.00000 0.00000 0.00000 0.00000 0.01399 D10 -1.01983 -0.00000 0.00000 -0.00001 -0.00001 -1.01984 D11 1.05757 -0.00000 0.00000 -0.00001 -0.00001 1.05756 D12 3.12688 0.00000 0.00000 -0.00001 -0.00001 3.12688 D13 1.96657 -0.00000 0.00000 -0.00003 -0.00003 1.96655 D14 -2.23921 -0.00000 0.00000 -0.00003 -0.00003 -2.23924 D15 -0.16990 -0.00000 0.00000 -0.00003 -0.00003 -0.16993 D16 -0.01981 0.00000 0.00000 -0.00000 -0.00000 -0.01981 D17 3.12901 -0.00000 0.00000 0.00000 0.00000 3.12901 D18 -3.01908 0.00000 0.00000 0.00001 0.00001 -3.01907 D19 0.12973 0.00000 0.00000 0.00002 0.00002 0.12975 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D22 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13490 -0.00000 0.00000 0.00000 0.00000 -3.13489 D24 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D25 3.13233 0.00000 0.00000 -0.00000 -0.00000 3.13233 D26 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D27 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92924 0.00000 0.00000 -0.00000 -0.00000 -0.92925 D31 1.22419 -0.00000 0.00000 -0.00000 -0.00000 1.22418 D32 -3.00950 0.00000 0.00000 -0.00000 -0.00000 -3.00951 D33 -2.99533 -0.00000 0.00000 -0.00000 -0.00000 -2.99533 D34 -0.84190 -0.00000 0.00000 -0.00000 -0.00000 -0.84190 D35 1.20759 0.00000 0.00000 -0.00000 -0.00000 1.20759 D36 1.16470 0.00000 0.00000 -0.00000 -0.00000 1.16470 D37 -2.96506 -0.00000 0.00000 -0.00000 -0.00000 -2.96506 D38 -0.91556 0.00000 0.00000 -0.00000 -0.00000 -0.91556 D39 1.29046 -0.00000 0.00000 0.00000 0.00000 1.29046 D40 -0.78996 0.00000 0.00000 0.00000 0.00000 -0.78996 D41 -2.90126 -0.00000 0.00000 0.00000 0.00000 -2.90126 D42 -2.94496 0.00000 0.00000 0.00000 0.00000 -2.94496 D43 1.25780 0.00000 0.00000 0.00000 0.00000 1.25780 D44 -0.85350 -0.00000 0.00000 0.00000 0.00000 -0.85350 D45 -0.83213 -0.00000 0.00000 0.00000 0.00000 -0.83213 D46 -2.91256 -0.00000 0.00000 0.00000 0.00000 -2.91255 D47 1.25933 -0.00000 0.00000 0.00000 0.00000 1.25933 D48 -3.04281 -0.00000 0.00000 0.00000 0.00000 -3.04281 D49 0.09997 0.00000 0.00000 0.00000 0.00000 0.09997 D50 1.18203 0.00000 0.00000 0.00000 0.00000 1.18203 D51 -1.95837 0.00000 0.00000 0.00000 0.00000 -1.95837 D52 -0.93679 -0.00000 0.00000 -0.00000 -0.00000 -0.93679 D53 2.20599 -0.00000 0.00000 -0.00000 -0.00000 2.20599 D54 1.10601 0.00000 0.00000 0.00000 0.00000 1.10601 D55 -0.99515 0.00000 0.00000 -0.00000 -0.00000 -0.99515 D56 -3.08743 0.00000 0.00000 -0.00000 -0.00000 -3.08743 D57 -1.06321 -0.00000 0.00000 0.00000 0.00000 -1.06321 D58 3.11881 -0.00000 0.00000 0.00000 0.00000 3.11881 D59 1.02653 -0.00000 0.00000 0.00000 0.00000 1.02653 D60 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D61 1.05303 0.00000 0.00000 -0.00000 -0.00000 1.05303 D62 -1.03924 0.00000 0.00000 0.00000 0.00000 -1.03924 D63 1.86190 0.00000 0.00000 0.00001 0.00001 1.86191 D64 -1.28313 0.00000 0.00000 0.00000 0.00000 -1.28312 D65 -2.25655 0.00000 0.00000 0.00001 0.00001 -2.25655 D66 0.88161 0.00000 0.00000 0.00000 0.00000 0.88161 D67 -0.17299 0.00000 0.00000 0.00001 0.00001 -0.17298 D68 2.96517 -0.00000 0.00000 0.00000 0.00000 2.96517 D69 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D70 3.14040 0.00000 0.00000 -0.00000 -0.00000 3.14040 D71 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D72 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D74 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D77 3.13594 0.00000 0.00000 -0.00000 -0.00000 3.13594 D78 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 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0.00001 0.00001 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00001 0.00001 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 -0.00001 -0.00001 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.290710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758165 -1.550202 2.613119 2 9 0 -3.555640 -0.925039 1.740167 3 9 0 -6.938564 -0.986906 -1.491867 4 8 0 -0.783422 0.307271 -1.221400 5 7 0 -2.204357 2.004706 0.784767 6 7 0 1.569344 -1.036720 0.238614 7 7 0 -1.995099 2.742738 -0.324960 8 7 0 -3.830440 3.466164 0.764801 9 7 0 8.697224 0.779569 -1.731508 10 6 0 -1.506735 -0.179291 -0.116398 11 6 0 -0.867492 -1.537579 0.291275 12 6 0 -1.388221 0.834181 1.047342 13 6 0 -2.976243 -0.397455 -0.489802 14 6 0 -0.783595 -2.491040 -0.903336 15 6 0 0.498884 -1.349166 0.899728 16 6 0 -3.934663 -0.764738 0.452954 17 6 0 -3.420149 -0.237149 -1.803060 18 6 0 2.669326 -0.932460 1.066505 19 6 0 -5.270032 -0.968936 0.152497 20 6 0 -4.751852 -0.433004 -2.158327 21 6 0 -3.307316 2.438468 1.413033 22 6 0 2.416525 -1.173431 2.389566 23 6 0 -5.651661 -0.795634 -1.169319 24 6 0 3.974134 -0.574149 0.479262 25 6 0 -2.994025 3.608043 -0.292441 26 6 0 5.158290 -0.666333 1.223002 27 6 0 4.034617 -0.132226 -0.848700 28 6 0 6.375598 -0.317017 0.660436 29 6 0 5.247464 0.218101 -1.422669 30 6 0 6.421307 0.127364 -0.666628 31 6 0 7.681996 0.488617 -1.256377 32 1 0 -1.519270 -1.969125 1.058062 33 1 0 -0.343972 1.144554 1.132536 34 1 0 -1.719493 0.407383 1.993877 35 1 0 -0.125531 -2.073286 -1.665964 36 1 0 -1.773746 -2.651117 -1.335995 37 1 0 -0.383476 -3.455181 -0.582656 38 1 0 -1.026868 1.242012 -1.341411 39 1 0 -2.694943 0.040081 -2.559029 40 1 0 -5.980308 -1.249782 0.919852 41 1 0 -5.093309 -0.309578 -3.178868 42 1 0 -3.675450 1.985371 2.323056 43 1 0 3.095865 -1.143121 3.228506 44 1 0 -3.115515 4.364823 -1.054035 45 1 0 5.135511 -1.024647 2.246343 46 1 0 3.117821 -0.065026 -1.422304 47 1 0 7.289748 -0.391559 1.238398 48 1 0 5.291163 0.562267 -2.449866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445424 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531031 4.239653 6.295539 0.000000 5 N 4.975619 3.364842 6.045289 2.987481 0.000000 6 N 2.561240 5.341592 8.682255 3.077900 4.877435 7 N 5.885755 4.489168 6.301569 2.864134 1.349064 8 N 7.045247 4.506608 5.880716 4.817460 2.186414 9 N 9.345174 12.848771 15.737082 9.506100 11.255091 10 C 3.802556 2.863736 5.661177 1.407464 2.463456 11 C 2.834410 3.114584 6.351437 2.387200 3.818183 12 C 3.569862 2.876207 6.369478 2.406367 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826784 14 C 3.953183 4.138200 6.363367 2.816330 5.007992 15 C 1.744520 4.162378 7.820907 2.981154 4.309198 16 C 5.225505 1.351396 3.585402 3.725988 3.282358 17 C 6.219732 3.611926 3.610848 2.754460 3.633306 18 C 2.534987 6.261316 9.942826 4.323531 5.697289 19 C 6.536948 2.337041 2.342702 4.862712 4.317485 20 C 7.373949 4.107466 2.352166 4.144185 4.592816 21 C 5.820466 3.388490 5.775604 4.225195 1.341412 22 C 1.715253 6.012502 10.130055 5.046902 5.833394 23 C 7.480780 3.588196 1.340426 4.991879 4.852243 24 C 3.981016 7.642677 11.096968 5.128694 6.702058 25 C 7.009187 4.999574 6.173457 4.079807 2.086778 26 C 4.698378 8.733096 12.401901 6.498227 7.844429 27 C 4.972926 8.058709 11.025192 4.852378 6.794077 28 C 6.073654 10.008247 13.503632 7.428501 8.889403 29 C 6.290333 9.423638 12.245657 6.034903 7.974608 30 C 6.755898 10.316962 13.431634 7.228296 8.946119 31 C 8.189581 11.715894 14.696714 8.467433 10.208074 32 H 2.789339 2.387925 6.069237 3.304451 4.041703 33 H 3.266274 3.868752 7.410753 2.536765 2.078902 34 H 3.217824 2.282795 6.429087 3.350262 2.061184 35 H 4.400578 4.968486 6.901301 2.509484 5.192072 36 H 4.818515 3.951868 5.428558 3.121848 5.134174 37 H 3.891692 4.675441 7.063160 3.837187 5.915727 38 H 5.159566 4.537281 6.319720 0.973349 2.547315 39 H 6.419040 4.489470 4.494647 2.348309 3.909143 40 H 6.954454 2.580192 2.608399 5.832409 4.986757 41 H 8.326224 5.190388 2.590312 4.773605 5.423316 42 H 5.678147 2.970623 5.834036 4.872680 2.128573 43 H 2.451379 6.819475 11.090360 6.078994 6.631216 44 H 7.964982 5.998659 6.591541 4.682990 3.127547 45 H 4.424013 8.706449 12.639578 6.988063 8.073837 46 H 4.904933 7.434778 10.098791 3.924113 6.122134 47 H 6.774503 10.870089 14.500126 8.468474 9.802342 48 H 7.116490 9.901232 12.364624 6.202802 8.290133 6 7 8 9 10 6 N 0.000000 7 N 5.225627 0.000000 8 N 7.050568 2.253753 0.000000 9 N 7.614917 10.961669 13.053419 0.000000 10 C 3.213018 2.969891 4.411968 10.375393 0.000000 11 C 2.488333 4.469044 5.834444 10.047120 1.555562 12 C 3.591867 2.427778 3.601611 10.461415 1.547728 13 C 4.647754 3.294029 4.151052 11.798180 1.531822 14 C 2.992561 5.403212 6.895958 10.063234 2.546839 15 C 1.296372 4.946059 6.476778 8.869482 2.534488 16 C 5.514890 4.082824 4.243659 12.912062 2.561590 17 C 5.450027 3.618740 4.525127 12.160164 2.551339 18 C 1.380664 6.099190 7.854036 6.862615 4.405225 19 C 6.840255 4.972895 4.702920 14.201796 3.854640 20 C 6.787291 4.587621 4.959556 13.510372 3.842477 21 C 6.102295 2.198889 1.322884 12.519947 3.526175 22 C 2.315815 6.493647 7.949231 7.761742 4.760267 23 C 7.360931 5.157855 5.022010 14.446031 4.320756 24 C 2.460670 6.876064 8.793011 5.387730 5.527264 25 C 6.533007 1.321992 1.355537 12.114309 4.072705 26 C 3.739884 8.073966 9.903775 4.831544 6.815700 27 C 2.842170 6.700537 8.798348 4.832249 5.589729 28 C 4.878113 8.966698 10.885154 3.509109 7.921718 29 C 4.226464 7.748127 9.886521 3.508771 6.890825 30 C 5.071104 8.820023 10.876346 2.595985 7.953028 31 C 6.475042 9.979718 12.061805 1.158054 9.283234 32 H 3.328725 4.933642 5.913533 10.941379 2.140798 33 H 3.036089 2.721159 4.204826 9.491006 2.159727 34 H 3.997854 3.302552 3.914443 11.069102 2.200616 35 H 2.752179 5.337384 7.093693 9.272760 2.809999 36 H 4.032608 5.492255 6.787081 11.025754 2.769230 37 H 3.215112 6.409208 7.848709 10.085241 3.494362 38 H 3.798608 2.054951 4.152469 9.742895 1.936758 39 H 5.212529 3.575641 4.906654 11.446096 2.725144 40 H 7.583320 5.776822 5.185182 15.052506 4.715148 41 H 7.523222 5.201955 5.603891 13.908986 4.717967 42 H 6.402015 3.226326 2.155210 13.075799 3.916634 43 H 3.358726 7.324271 8.676927 7.724876 5.770726 44 H 7.266052 2.101914 2.151016 12.363407 4.910836 45 H 4.092514 8.464656 10.136599 5.635982 7.100465 46 H 2.469942 5.935457 8.095126 5.651433 4.806762 47 H 5.842844 9.923522 11.779852 3.488964 8.902733 48 H 4.861751 7.896791 10.098037 3.487766 7.225400 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902283 3.059709 0.000000 15 C 1.507547 2.889630 3.861743 2.489913 0.000000 16 C 3.167169 3.064997 1.393648 3.840426 4.494163 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425503 5.880542 4.269907 2.216366 19 C 4.441281 4.372692 2.449614 4.853834 5.829521 20 C 4.723229 4.816231 2.436807 4.643014 6.145021 21 C 4.797919 2.527922 3.431158 6.002898 5.394146 22 C 3.914102 4.506458 6.162373 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512799 24 C 4.940129 5.573236 7.019833 5.312442 3.585361 25 C 5.598240 3.473893 4.010396 6.515981 6.180259 26 C 6.159320 6.718572 8.317248 6.569388 4.720258 27 C 5.225441 5.825469 7.025049 5.364901 4.127875 28 C 7.354482 7.858234 9.422656 7.643677 5.971463 29 C 6.588831 7.107237 8.299308 6.631955 5.513517 30 C 7.537652 8.026582 9.413854 7.669595 6.301485 31 C 8.921572 9.364581 10.722445 8.981605 7.721615 32 H 1.094993 2.806388 2.643634 2.158864 2.117159 33 H 2.859306 1.092724 3.455231 4.189939 2.642584 34 H 2.721697 1.089874 2.897558 4.203642 3.033780 35 H 2.160619 4.172503 3.509747 1.090490 2.738069 36 H 2.170086 4.239838 2.690917 1.092345 3.443600 37 H 2.162227 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766533 3.750311 39 H 3.735348 3.917146 2.133605 3.577869 4.908518 40 H 5.159344 5.044444 3.426076 5.645402 6.479985 41 H 5.604231 5.735565 3.423560 5.339519 6.999165 42 H 4.942058 2.860787 3.752188 6.229822 5.529020 43 H 4.948850 5.364162 7.159073 5.825737 3.494277 44 H 6.457694 4.456990 4.797608 7.243164 7.037808 45 H 6.334148 6.888536 8.583730 6.863425 4.839111 46 H 4.581209 5.216525 6.173952 4.623409 3.728227 47 H 8.291620 8.766190 10.410441 8.612416 6.866407 48 H 7.060612 7.544440 8.550610 6.972599 6.151366 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767539 0.000000 19 C 1.383901 2.789585 7.991880 0.000000 20 C 2.756200 1.392123 8.106965 2.428094 0.000000 21 C 3.402329 4.185082 6.870479 4.129360 4.804857 22 C 6.652449 7.247172 1.368380 8.008087 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911137 7.745837 1.475048 9.258361 9.116997 25 C 4.534493 4.153198 7.384880 5.130977 4.785556 26 C 9.126031 9.106639 2.508038 10.487490 10.473717 27 C 8.099617 7.516339 2.484433 9.395689 8.888624 28 C 10.322063 10.101082 3.778904 11.674918 11.479505 29 C 9.423131 8.687893 3.763851 10.700838 10.047460 30 C 10.454446 9.913557 4.266655 11.771162 11.286216 31 C 11.808450 11.139266 5.704569 13.109708 12.500539 32 H 2.766013 3.846960 4.314983 3.986056 4.811903 33 H 4.123140 4.470984 3.660371 5.449164 5.722576 34 H 2.941987 4.210034 4.681552 4.229806 5.209822 35 H 4.551000 3.774216 4.071744 5.567071 4.933132 36 H 3.380581 2.959061 5.335417 4.155642 3.803337 37 H 4.574047 4.589827 4.289925 5.531753 5.540668 38 H 3.962583 2.851110 4.918155 5.012434 4.165157 39 H 3.355098 1.083637 6.547192 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335801 4.693571 7.095692 3.997743 5.204803 43 H 7.568037 8.282264 2.213721 8.915178 9.545098 44 H 5.408735 4.672471 8.125410 5.877640 5.188083 45 H 9.249425 9.498271 2.735431 10.614265 10.840254 46 H 7.331010 6.551309 2.673530 8.582140 7.912577 47 H 11.258046 11.134461 4.655150 12.619851 12.511578 48 H 9.762335 8.771795 4.633909 10.984340 10.096421 21 22 23 24 25 21 C 0.000000 22 C 6.838259 0.000000 23 C 4.756460 8.826325 0.000000 24 C 7.935194 2.536641 9.768460 0.000000 25 C 2.091578 7.702578 5.217693 8.163424 0.000000 26 C 9.019001 3.022465 11.072260 1.401382 9.328832 27 C 8.101103 3.766789 9.714262 1.400870 7.981281 28 C 10.095441 4.404270 12.175058 2.421976 10.203133 29 C 9.281998 4.948102 10.949099 2.422059 8.982832 30 C 10.213339 5.202949 12.118629 2.791745 10.045080 31 C 11.475742 6.616683 13.395644 4.229676 11.164113 32 H 4.769695 4.230427 4.838900 5.697233 5.924826 33 H 3.245658 3.817529 6.102002 4.693267 3.888716 34 H 2.642700 4.445468 5.187967 5.972843 4.134719 35 H 6.321384 4.870227 5.693607 4.863812 6.510939 36 H 5.984385 5.798425 4.302188 6.375507 6.461824 37 H 6.875079 4.677659 5.930526 5.330740 7.535803 38 H 3.770797 5.622412 5.056711 5.623461 3.250869 39 H 4.680229 7.217224 3.372224 7.354257 4.237597 40 H 4.581626 8.524828 2.163075 9.987068 5.829752 41 H 5.641550 9.388893 2.141564 9.781127 5.299642 42 H 1.081186 6.862551 4.882221 8.274470 3.152496 43 H 7.558072 1.079927 9.796980 2.941671 8.488662 44 H 3.135930 8.551848 5.751143 8.775396 1.080509 45 H 9.163454 2.726818 11.317344 2.162018 9.695184 46 H 7.455802 4.031219 8.803499 2.146726 7.219604 47 H 10.969837 5.068019 13.169679 3.406306 11.139851 48 H 9.611242 5.890356 11.100860 3.406729 9.087111 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437931 32 H 6.805460 6.152691 8.075674 7.531711 8.391817 33 H 5.793306 4.972676 6.892873 6.217037 7.073944 34 H 7.003643 6.440590 8.236099 7.761901 8.569091 35 H 6.184206 4.662882 7.124696 5.846257 6.978726 36 H 7.651206 6.349752 8.708936 7.585336 8.679107 37 H 6.461365 5.534651 7.555027 6.775405 7.690693 38 H 6.962340 5.267820 7.825246 6.357849 7.561289 39 H 8.745059 6.945639 9.631573 8.025263 9.311006 40 H 11.157987 10.231101 12.393780 11.563086 12.578295 41 H 11.162393 9.422323 12.094467 10.502108 11.793585 42 H 9.288521 8.601708 10.444562 9.837281 10.692751 43 H 2.915986 4.304274 4.246656 5.302427 5.276814 44 H 9.947526 8.449260 10.721020 9.341874 10.443042 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874845 2.148382 3.394272 47 H 2.149152 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399603 3.328944 0.000000 34 H 9.947801 2.561958 1.782522 0.000000 35 H 8.227308 3.061646 4.270107 4.699880 0.000000 36 H 9.963701 2.502274 4.748160 4.521660 1.777465 37 H 9.003294 2.488041 4.909278 4.831446 1.774747 38 H 8.741805 4.038729 2.568319 3.507204 3.450934 39 H 10.467997 4.301449 4.513821 4.670692 3.444672 40 H 13.943334 4.520776 6.127509 4.696197 6.453140 41 H 12.943783 5.786141 6.577150 6.217230 5.484374 42 H 12.001842 4.678393 3.636352 2.534595 6.707228 43 H 6.618863 5.166486 4.632389 5.207307 5.932827 44 H 11.473978 6.864972 4.778354 5.186518 7.124865 45 H 4.587331 6.825699 5.997561 7.007534 6.639605 46 H 4.600625 5.592890 4.469262 5.940796 3.822539 47 H 2.674411 8.950980 7.787461 9.076094 8.139404 48 H 2.673186 8.068179 6.702792 8.301816 6.074637 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096282 4.633119 2.389499 0.000000 40 H 4.974711 6.200472 5.988231 4.955803 0.000000 41 H 4.460772 6.230382 4.724364 2.501723 4.297704 42 H 6.205010 6.991413 4.582127 5.346055 4.212786 43 H 6.842648 5.654767 6.600753 8.272182 9.365798 44 H 7.148655 8.296909 3.767888 4.598400 6.605078 45 H 7.950873 6.661078 7.482289 9.248852 11.196951 46 H 5.533782 4.945426 4.346647 5.923801 9.469176 47 H 9.689171 8.460520 8.859463 10.691157 13.301595 48 H 7.840886 7.199160 6.450446 8.003905 11.903134 41 42 43 44 45 41 H 0.000000 42 H 6.127665 0.000000 43 H 10.431290 7.513855 0.000000 44 H 5.502419 4.168940 9.341244 0.000000 45 H 11.600560 9.311237 2.266900 10.393186 0.000000 46 H 8.400474 8.023738 4.774181 7.655956 4.295453 47 H 13.147588 11.272172 4.702556 11.668244 2.461197 48 H 10.446474 10.257006 6.322309 9.331668 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894091 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6311670504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000727 -0.000003237 -0.000001969 2 9 0.000000528 -0.000002417 -0.000000105 3 9 -0.000000383 0.000001273 0.000000622 4 8 -0.000000321 0.000001386 0.000000610 5 7 -0.000000275 -0.000001122 0.000002963 6 7 -0.000000063 -0.000000251 -0.000001377 7 7 -0.000000330 0.000000187 0.000003872 8 7 -0.000000040 -0.000001220 0.000005417 9 7 -0.000000611 0.000002769 -0.000001055 10 6 0.000000095 0.000000009 0.000000269 11 6 0.000000187 -0.000000229 -0.000001487 12 6 0.000000410 -0.000001463 0.000001440 13 6 -0.000000218 0.000000309 0.000000484 14 6 -0.000000036 0.000000975 -0.000002727 15 6 0.000000515 -0.000000983 -0.000001916 16 6 0.000000395 -0.000000839 0.000000205 17 6 -0.000000522 0.000001931 0.000000595 18 6 0.000000462 -0.000001084 -0.000001653 19 6 -0.000000136 -0.000000606 0.000000033 20 6 -0.000000476 0.000002256 0.000000726 21 6 0.000000331 -0.000001866 0.000003958 22 6 0.000000670 -0.000002769 -0.000001979 23 6 -0.000000117 0.000000980 0.000000772 24 6 0.000000139 -0.000000356 -0.000001589 25 6 -0.000000210 -0.000000023 0.000005357 26 6 0.000000373 -0.000001077 -0.000002082 27 6 -0.000000190 0.000001314 -0.000001142 28 6 0.000000062 -0.000000331 -0.000001937 29 6 -0.000000337 0.000002065 -0.000000902 30 6 -0.000000158 0.000001326 -0.000001333 31 6 -0.000000237 0.000002036 -0.000001418 32 1 0.000000368 -0.000001453 -0.000001853 33 1 0.000000196 -0.000001416 0.000001663 34 1 0.000000397 -0.000002650 0.000001033 35 1 -0.000000274 0.000002006 -0.000002396 36 1 -0.000000161 0.000001461 -0.000002698 37 1 0.000000114 0.000000649 -0.000004048 38 1 -0.000000429 0.000001571 0.000001905 39 1 -0.000000650 0.000002914 0.000000856 40 1 0.000000377 -0.000001602 0.000000143 41 1 -0.000000781 0.000003485 0.000001040 42 1 0.000000367 -0.000003169 0.000003439 43 1 0.000000918 -0.000003733 -0.000002065 44 1 -0.000000636 0.000001037 0.000006266 45 1 0.000000654 -0.000002353 -0.000002395 46 1 -0.000000354 0.000001927 -0.000000787 47 1 0.000000346 -0.000000972 -0.000002183 48 1 -0.000000682 0.000003355 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000062 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 113 DE= 2.73D-11 DEPred=-3.29D-11 R=-8.29D-01 Trust test=-8.29D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00118 0.00276 0.00345 0.00473 0.00596 Eigenvalues --- 0.00898 0.00937 0.01307 0.01493 0.01499 Eigenvalues --- 0.01579 0.01846 0.01971 0.02093 0.02112 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02201 0.02211 0.02217 0.02235 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02473 Eigenvalues --- 0.02501 0.02607 0.02795 0.02912 0.04073 Eigenvalues --- 0.04883 0.05127 0.05287 0.05633 0.05685 Eigenvalues --- 0.05717 0.05859 0.06729 0.07006 0.07125 Eigenvalues --- 0.07817 0.08421 0.08861 0.09253 0.12284 Eigenvalues --- 0.14312 0.15015 0.15363 0.15920 0.15981 Eigenvalues --- 0.15994 0.16000 0.16005 0.16009 0.16016 Eigenvalues --- 0.16025 0.16048 0.16099 0.16283 0.17299 Eigenvalues --- 0.17626 0.20159 0.20526 0.21219 0.21987 Eigenvalues --- 0.22476 0.22756 0.23067 0.23701 0.24094 Eigenvalues --- 0.24254 0.24517 0.24912 0.24991 0.25150 Eigenvalues --- 0.25435 0.25954 0.26415 0.26908 0.28035 Eigenvalues --- 0.28538 0.28989 0.29840 0.31111 0.31570 Eigenvalues --- 0.32591 0.33699 0.34032 0.34322 0.34566 Eigenvalues --- 0.34578 0.34691 0.34931 0.35042 0.35221 Eigenvalues --- 0.35464 0.35485 0.35540 0.35617 0.35679 Eigenvalues --- 0.35710 0.35776 0.35938 0.36245 0.36536 Eigenvalues --- 0.37114 0.40070 0.40877 0.42115 0.42627 Eigenvalues --- 0.43006 0.43497 0.44269 0.45979 0.46218 Eigenvalues --- 0.46631 0.46853 0.47282 0.47530 0.47715 Eigenvalues --- 0.48301 0.49548 0.50101 0.50871 0.52321 Eigenvalues --- 0.52941 0.53362 0.55363 0.56527 0.60588 Eigenvalues --- 0.63527 0.65999 1.30060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-7.15269284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51217 0.48783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 -0.00000 0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 -0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 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-3.13882 D115 3.13971 0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.041703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550211 2.613111 2 9 0 -3.555640 -0.925050 1.740162 3 9 0 -6.938567 -0.986905 -1.491869 4 8 0 -0.783425 0.307275 -1.221403 5 7 0 -2.204358 2.004701 0.784772 6 7 0 1.569344 -1.036721 0.238609 7 7 0 -1.995104 2.742736 -0.324954 8 7 0 -3.830423 3.466180 0.764833 9 7 0 8.697226 0.779568 -1.731504 10 6 0 -1.506736 -0.179292 -0.116402 11 6 0 -0.867492 -1.537581 0.291266 12 6 0 -1.388222 0.834175 1.047341 13 6 0 -2.976245 -0.397455 -0.489806 14 6 0 -0.783595 -2.491038 -0.903349 15 6 0 0.498883 -1.349170 0.899720 16 6 0 -3.934663 -0.764742 0.452951 17 6 0 -3.420153 -0.237144 -1.803063 18 6 0 2.669324 -0.932462 1.066502 19 6 0 -5.270033 -0.968941 0.152493 20 6 0 -4.751856 -0.432999 -2.158329 21 6 0 -3.307302 2.438475 1.413055 22 6 0 2.416521 -1.173436 2.389562 23 6 0 -5.651663 -0.795633 -1.169321 24 6 0 3.974133 -0.574149 0.479261 25 6 0 -2.994019 3.608052 -0.292420 26 6 0 5.158282 -0.666286 1.223017 27 6 0 4.034624 -0.132273 -0.848716 28 6 0 6.375591 -0.316971 0.660452 29 6 0 5.247472 0.218052 -1.422684 30 6 0 6.421308 0.127362 -0.666628 31 6 0 7.681998 0.488616 -1.256375 32 1 0 -1.519271 -1.969130 1.058051 33 1 0 -0.343974 1.144547 1.132540 34 1 0 -1.719497 0.407372 1.993873 35 1 0 -0.125531 -2.073280 -1.665976 36 1 0 -1.773746 -2.651114 -1.336008 37 1 0 -0.383475 -3.455180 -0.582673 38 1 0 -1.026871 1.242016 -1.341410 39 1 0 -2.694948 0.040089 -2.559031 40 1 0 -5.980308 -1.249790 0.919848 41 1 0 -5.093314 -0.309568 -3.178869 42 1 0 -3.675432 1.985378 2.323080 43 1 0 3.095859 -1.143131 3.228503 44 1 0 -3.115510 4.364836 -1.054009 45 1 0 5.135498 -1.024559 2.246373 46 1 0 3.117833 -0.065109 -1.422333 47 1 0 7.289735 -0.391475 1.238429 48 1 0 5.291177 0.562181 -2.449894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531031 4.239654 6.295540 0.000000 5 N 4.975615 3.364844 6.045291 2.987482 0.000000 6 N 2.561240 5.341590 8.682257 3.077902 4.877435 7 N 5.885753 4.489168 6.301566 2.864133 1.349064 8 N 7.045241 4.506625 5.880750 4.817469 2.186414 9 N 9.345176 12.848771 15.737086 9.506104 11.255094 10 C 3.802555 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114583 6.351437 2.387200 3.818183 12 C 3.569859 2.876207 6.369477 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826785 14 C 3.953183 4.138200 6.363368 2.816330 5.007993 15 C 1.744521 4.162376 7.820907 2.981155 4.309197 16 C 5.225501 1.351396 3.585403 3.725988 3.282360 17 C 6.219731 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261314 9.942827 4.323533 5.697287 19 C 6.536944 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144186 4.592817 21 C 5.820460 3.388506 5.775629 4.225203 1.341412 22 C 1.715253 6.012497 10.130053 5.046903 5.833389 23 C 7.480777 3.588196 1.340426 4.991879 4.852244 24 C 3.981016 7.642675 11.096970 5.128697 6.702056 25 C 7.009183 4.999582 6.173472 4.079812 2.086778 26 C 4.698378 8.733088 12.401901 6.498223 7.844405 27 C 4.972928 8.058715 11.025197 4.852391 6.794103 28 C 6.073655 10.008240 13.503633 7.428498 8.889383 29 C 6.290335 9.423643 12.245663 6.034915 7.974631 30 C 6.755899 10.316961 13.431637 7.228300 8.946121 31 C 8.189582 11.715894 14.696718 8.467437 10.208076 32 H 2.789337 2.387923 6.069236 3.304451 4.041703 33 H 3.266269 3.868751 7.410753 2.536768 2.078903 34 H 3.217821 2.282792 6.429082 3.350262 2.061184 35 H 4.400580 4.968485 6.901302 2.509484 5.192073 36 H 4.818515 3.951868 5.428560 3.121848 5.134175 37 H 3.891693 4.675441 7.063161 3.837187 5.915727 38 H 5.159565 4.537282 6.319721 0.973349 2.547316 39 H 6.419040 4.489471 4.494647 2.348309 3.909143 40 H 6.954448 2.580191 2.608400 5.832409 4.986758 41 H 8.326223 5.190388 2.590311 4.773605 5.423317 42 H 5.678139 2.970646 5.834068 4.872689 2.128573 43 H 2.451378 6.819469 11.090357 6.078996 6.631212 44 H 7.964979 5.998666 6.591556 4.682996 3.127547 45 H 4.424013 8.706436 12.639577 6.988055 8.073796 46 H 4.904936 7.434791 10.098798 3.924138 6.122184 47 H 6.774503 10.870078 14.500126 8.468468 9.802309 48 H 7.116492 9.901242 12.364631 6.202819 8.290173 6 7 8 9 10 6 N 0.000000 7 N 5.225628 0.000000 8 N 7.050568 2.253753 0.000000 9 N 7.614917 10.961676 13.053413 0.000000 10 C 3.213019 2.969890 4.411979 10.375395 0.000000 11 C 2.488334 4.469043 5.834453 10.047120 1.555562 12 C 3.591866 2.427778 3.601611 10.461417 1.547727 13 C 4.647755 3.294027 4.151073 11.798183 1.531823 14 C 2.992562 5.403210 6.895972 10.063234 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534488 16 C 5.514890 4.082821 4.243682 12.912063 2.561590 17 C 5.450030 3.618736 4.525153 12.160169 2.551340 18 C 1.380664 6.099190 7.854029 6.862615 4.405225 19 C 6.840255 4.972892 4.702949 14.201798 3.854640 20 C 6.787294 4.587617 4.959587 13.510378 3.842477 21 C 6.102294 2.198889 1.322884 12.519941 3.526185 22 C 2.315815 6.493646 7.949219 7.761744 4.760265 23 C 7.360933 5.157852 5.022043 14.446035 4.320756 24 C 2.460670 6.876066 8.793003 5.387731 5.527265 25 C 6.533008 1.321992 1.355537 12.114310 4.072710 26 C 3.739888 8.073944 9.903738 4.831544 6.815694 27 C 2.842166 6.700569 8.798373 4.832249 5.589738 28 C 4.878115 8.966681 10.885120 3.509109 7.921714 29 C 4.226462 7.748158 9.886543 3.508771 6.890834 30 C 5.071104 8.820029 10.876340 2.595985 7.953029 31 C 6.475042 9.979725 12.061799 1.158054 9.283236 32 H 3.328725 4.933640 5.913543 10.941379 2.140798 33 H 3.036088 2.721163 4.204820 9.491009 2.159728 34 H 3.997853 3.302551 3.914442 11.069105 2.200615 35 H 2.752181 5.337382 7.093706 9.272761 2.809999 36 H 4.032609 5.492253 6.787100 11.025754 2.769230 37 H 3.215113 6.409206 7.848722 10.085239 3.494362 38 H 3.798610 2.054950 4.152477 9.742900 1.936758 39 H 5.212533 3.575637 4.906676 11.446103 2.725144 40 H 7.583319 5.776819 5.185210 15.052507 4.715148 41 H 7.523225 5.201951 5.603923 13.908993 4.717967 42 H 6.402014 3.226326 2.155210 13.075791 3.916646 43 H 3.358726 7.324270 8.676912 7.724879 5.770725 44 H 7.266054 2.101914 2.151016 12.363410 4.910841 45 H 4.092520 8.464616 10.136540 5.635981 7.100455 46 H 2.469935 5.935517 8.095181 5.651433 4.806780 47 H 5.842847 9.923492 11.779801 3.488964 8.902725 48 H 4.861746 7.896840 10.098082 3.487766 7.225413 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548721 3.660774 1.395492 3.583429 4.888812 18 C 3.670999 4.425501 5.880543 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723229 4.816231 2.436807 4.643016 6.145021 21 C 4.797927 2.527923 3.431177 6.002909 5.394146 22 C 3.914102 4.506454 6.162372 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512799 24 C 4.940130 5.573235 7.019834 5.312443 3.585361 25 C 5.598244 3.473894 4.010407 6.515989 6.180260 26 C 6.159324 6.718554 8.317245 6.569403 4.720260 27 C 5.225437 5.825489 7.025057 5.364885 4.127873 28 C 7.354485 7.858220 9.422654 7.643689 5.971464 29 C 6.588828 7.107255 8.299315 6.631942 5.513515 30 C 7.537653 8.026583 9.413857 7.669595 6.301485 31 C 8.921572 9.364583 10.722448 8.981605 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642581 34 H 2.721695 1.089874 2.897555 4.203640 3.033779 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766533 3.750311 39 H 3.735348 3.917145 2.133605 3.577871 4.908519 40 H 5.159343 5.044443 3.426075 5.645402 6.479984 41 H 5.604232 5.735565 3.423560 5.339521 6.999166 42 H 4.942068 2.860788 3.752210 6.229837 5.529020 43 H 4.948850 5.364158 7.159072 5.825737 3.494277 44 H 6.457698 4.456991 4.797618 7.243172 7.037809 45 H 6.334156 6.888505 8.583724 6.863452 4.839117 46 H 4.581202 5.216564 6.173965 4.623377 3.728223 47 H 8.291625 8.766167 10.410436 8.612435 6.866410 48 H 7.060607 7.544469 8.550621 6.972575 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767541 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402350 4.185102 6.870472 4.129384 4.804880 22 C 6.652446 7.247172 1.368380 8.008084 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745840 1.475048 9.258361 9.117000 25 C 4.534503 4.153211 7.384876 5.130989 4.785572 26 C 9.126026 9.106639 2.508039 10.487487 10.473717 27 C 8.099623 7.516347 2.484433 9.395695 8.888630 28 C 10.322059 10.101083 3.778904 11.674915 11.479506 29 C 9.423137 8.687900 3.763851 10.700844 10.047467 30 C 10.454447 9.913562 4.266655 11.771164 11.286220 31 C 11.808451 11.139270 5.704570 13.109710 12.500544 32 H 2.766011 3.846960 4.314983 3.986055 4.811902 33 H 4.123140 4.470985 3.660368 5.449164 5.722577 34 H 2.941982 4.210031 4.681551 4.229802 5.209818 35 H 4.551001 3.774218 4.071747 5.567072 4.933134 36 H 3.380582 2.959062 5.335419 4.155643 3.803338 37 H 4.574047 4.589828 4.289927 5.531754 5.540670 38 H 3.962583 2.851111 4.918156 5.012435 4.165158 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335828 4.693594 7.095682 3.997774 5.204830 43 H 7.568033 8.282263 2.213721 8.915174 9.545097 44 H 5.408744 4.672484 8.125407 5.877652 5.188098 45 H 9.249416 9.498269 2.735432 10.614260 10.840254 46 H 7.331022 6.551321 2.673530 8.582149 7.912587 47 H 11.258039 11.134460 4.655150 12.619846 12.511578 48 H 9.762344 8.771806 4.633909 10.984349 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838247 0.000000 23 C 4.756485 8.826323 0.000000 24 C 7.935186 2.536642 9.768461 0.000000 25 C 2.091578 7.702571 5.217707 8.163421 0.000000 26 C 9.018968 3.022463 11.072259 1.401382 9.328801 27 C 8.101126 3.766792 9.714267 1.400870 7.981311 28 C 10.095411 4.404270 12.175058 2.421977 10.203106 29 C 9.282018 4.948105 10.949105 2.422059 8.982860 30 C 10.213334 5.202950 12.118633 2.791746 10.045080 31 C 11.475736 6.616685 13.395648 4.229676 11.164114 32 H 4.769703 4.230426 4.838899 5.697232 5.924831 33 H 3.245652 3.817523 6.102002 4.693265 3.888716 34 H 2.642699 4.445466 5.187962 5.972843 4.134719 35 H 6.321394 4.870230 5.693608 4.863814 6.510946 36 H 5.984401 5.798426 4.302190 6.375508 6.461834 37 H 6.875090 4.677661 5.930527 5.330741 7.535810 38 H 3.770803 5.622412 5.056711 5.623464 3.250874 39 H 4.680245 7.217225 3.372224 7.354261 4.237609 40 H 4.581649 8.524823 2.163075 9.987067 5.829763 41 H 5.641573 9.388893 2.141564 9.781130 5.299658 42 H 1.081186 6.862537 4.882251 8.274460 3.152496 43 H 7.558058 1.079927 9.796977 2.941673 8.488655 44 H 3.135929 8.551843 5.751157 8.775394 1.080509 45 H 9.163401 2.726812 11.317342 2.162018 9.695133 46 H 7.455852 4.031225 8.803507 2.146726 7.219665 47 H 10.969791 5.068016 13.169677 3.406306 11.139808 48 H 9.611280 5.890361 11.100868 3.406729 9.087161 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805463 6.152687 8.075677 7.531708 8.391817 33 H 5.793283 4.972702 6.892855 6.217059 7.073946 34 H 7.003628 6.440608 8.236087 7.761917 8.569094 35 H 6.184222 4.662866 7.124709 5.846243 6.978727 36 H 7.651220 6.349738 8.708948 7.585323 8.679108 37 H 6.461387 5.534627 7.555044 6.775384 7.690691 38 H 6.962329 5.267841 7.825237 6.357868 7.561293 39 H 8.745060 6.945648 9.631575 8.025272 9.311011 40 H 11.157982 10.231105 12.393775 11.563090 12.578296 41 H 11.162395 9.422330 12.094471 10.502115 11.793591 42 H 9.288486 8.601727 10.444530 9.837297 10.692742 43 H 2.915981 4.304281 4.246654 5.302434 5.276818 44 H 9.947496 8.449293 10.720993 9.341906 10.443043 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399606 3.328943 0.000000 34 H 9.947804 2.561956 1.782522 0.000000 35 H 8.227308 3.061646 4.270107 4.699878 0.000000 36 H 9.963701 2.502274 4.748160 4.521658 1.777465 37 H 9.003291 2.488041 4.909277 4.831444 1.774747 38 H 8.741810 4.038729 2.568322 3.507204 3.450933 39 H 10.468003 4.301449 4.513824 4.670690 3.444674 40 H 13.943335 4.520774 6.127507 4.696193 6.453141 41 H 12.943789 5.786140 6.577152 6.217227 5.484376 42 H 12.001833 4.678405 3.636344 2.534594 6.707240 43 H 6.618867 5.166485 4.632385 5.207305 5.932829 44 H 11.473980 6.864977 4.778355 5.186518 7.124873 45 H 4.587330 6.825707 5.997521 7.007506 6.639633 46 H 4.600625 5.592882 4.469312 5.940830 3.822503 47 H 2.674411 8.950984 7.787432 9.076074 8.139423 48 H 2.673186 8.068173 6.702828 8.301842 6.074612 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096284 4.633121 2.389499 0.000000 40 H 4.974712 6.200472 5.988232 4.955803 0.000000 41 H 4.460774 6.230384 4.724365 2.501723 4.297704 42 H 6.205030 6.991427 4.582134 5.346074 4.212817 43 H 6.842648 5.654768 6.600753 8.272183 9.365792 44 H 7.148665 8.296917 3.767893 4.598412 6.605089 45 H 7.950899 6.661118 7.482269 9.248852 11.196943 46 H 5.533753 4.945379 4.346688 5.923814 9.469184 47 H 9.689189 8.460547 8.859447 10.691157 13.301588 48 H 7.840864 7.199124 6.450476 8.003916 11.903141 41 42 43 44 45 41 H 0.000000 42 H 6.127692 0.000000 43 H 10.431290 7.513837 0.000000 44 H 5.502435 4.168940 9.341238 0.000000 45 H 11.600563 9.311181 2.266885 10.393135 0.000000 46 H 8.400483 8.023781 4.774190 7.656020 4.295454 47 H 13.147590 11.272125 4.702550 11.668201 2.461196 48 H 10.446483 10.257039 6.322318 9.331724 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304573470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1760. 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 3.55D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3305 551. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000780 -0.000003151 -0.000001976 2 9 0.000000500 -0.000002414 -0.000000140 3 9 -0.000000320 0.000001275 0.000000662 4 8 -0.000000322 0.000001432 0.000000676 5 7 0.000000194 -0.000001153 0.000003052 6 7 0.000000352 -0.000000140 -0.000001552 7 7 -0.000000311 0.000000203 0.000004166 8 7 -0.000000171 -0.000001174 0.000005205 9 7 -0.000000508 0.000002751 -0.000001158 10 6 -0.000000082 -0.000000007 0.000000288 11 6 0.000000169 -0.000000437 -0.000001585 12 6 0.000000158 -0.000001324 0.000001519 13 6 -0.000000141 0.000000331 0.000000346 14 6 -0.000000053 0.000001013 -0.000002728 15 6 0.000000169 -0.000001153 -0.000001582 16 6 0.000000177 -0.000000865 0.000000127 17 6 -0.000000390 0.000001913 0.000000758 18 6 0.000000452 -0.000001127 -0.000001642 19 6 0.000000183 -0.000000604 0.000000333 20 6 -0.000000505 0.000002264 0.000000769 21 6 0.000000259 -0.000002088 0.000003901 22 6 0.000000720 -0.000002730 -0.000002138 23 6 -0.000000267 0.000000984 0.000000545 24 6 0.000000074 -0.000000311 -0.000001651 25 6 -0.000000366 0.000000123 0.000005250 26 6 0.000000213 -0.000001153 -0.000002096 27 6 -0.000000220 0.000001289 -0.000000918 28 6 0.000000203 -0.000000467 -0.000001661 29 6 -0.000000691 0.000002148 -0.000001080 30 6 -0.000000309 0.000001235 -0.000001279 31 6 0.000000010 0.000002190 -0.000001414 32 1 0.000000421 -0.000001416 -0.000001919 33 1 0.000000195 -0.000001451 0.000001581 34 1 0.000000493 -0.000002588 0.000001037 35 1 -0.000000258 0.000002013 -0.000002411 36 1 -0.000000139 0.000001479 -0.000002682 37 1 0.000000115 0.000000657 -0.000004019 38 1 -0.000000436 0.000001534 0.000001874 39 1 -0.000000669 0.000002900 0.000000835 40 1 0.000000311 -0.000001596 0.000000093 41 1 -0.000000795 0.000003478 0.000001014 42 1 0.000000415 -0.000003158 0.000003505 43 1 0.000000876 -0.000003741 -0.000002086 44 1 -0.000000607 0.000001033 0.000006236 45 1 0.000000677 -0.000002411 -0.000002470 46 1 -0.000000312 0.000001999 -0.000000754 47 1 0.000000388 -0.000001020 -0.000002252 48 1 -0.000000632 0.000003432 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000073 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 114 DE= -2.09D-11 DEPred=-3.04D-11 R= 6.88D-01 Trust test= 6.88D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00145 0.00263 0.00341 0.00520 0.00605 Eigenvalues --- 0.00907 0.00944 0.01290 0.01486 0.01503 Eigenvalues --- 0.01584 0.01845 0.01981 0.02093 0.02112 Eigenvalues --- 0.02148 0.02156 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02235 0.02240 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02465 Eigenvalues --- 0.02502 0.02616 0.02797 0.02987 0.04074 Eigenvalues --- 0.04880 0.05157 0.05307 0.05630 0.05685 Eigenvalues --- 0.05716 0.05900 0.06712 0.06872 0.07223 Eigenvalues --- 0.07814 0.08407 0.08860 0.09243 0.12406 Eigenvalues --- 0.14079 0.14941 0.15217 0.15919 0.15985 Eigenvalues --- 0.15994 0.16000 0.16005 0.16010 0.16018 Eigenvalues --- 0.16025 0.16051 0.16105 0.16284 0.17313 Eigenvalues --- 0.17606 0.19964 0.20493 0.20776 0.21983 Eigenvalues --- 0.22456 0.22749 0.23135 0.23769 0.24066 Eigenvalues --- 0.24258 0.24455 0.24914 0.24989 0.25203 Eigenvalues --- 0.25419 0.25957 0.26413 0.26843 0.27914 Eigenvalues --- 0.28454 0.29003 0.29820 0.30949 0.31498 Eigenvalues --- 0.32493 0.33710 0.34021 0.34326 0.34560 Eigenvalues --- 0.34579 0.34643 0.34929 0.35141 0.35187 Eigenvalues --- 0.35465 0.35485 0.35543 0.35615 0.35662 Eigenvalues --- 0.35704 0.35764 0.35946 0.36232 0.36542 Eigenvalues --- 0.37143 0.40237 0.40803 0.42166 0.42587 Eigenvalues --- 0.42887 0.43374 0.44228 0.45971 0.46217 Eigenvalues --- 0.46665 0.46893 0.47290 0.47574 0.47764 Eigenvalues --- 0.48316 0.49533 0.50068 0.50842 0.52219 Eigenvalues --- 0.52942 0.53371 0.55430 0.56537 0.60577 Eigenvalues --- 0.63656 0.65969 1.30150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-9.63275884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49706 0.50294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.394508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758163 -1.550208 2.613115 2 9 0 -3.555639 -0.925044 1.740165 3 9 0 -6.938566 -0.986908 -1.491866 4 8 0 -0.783424 0.307272 -1.221403 5 7 0 -2.204357 2.004704 0.784767 6 7 0 1.569344 -1.036720 0.238612 7 7 0 -1.995102 2.742736 -0.324960 8 7 0 -3.830428 3.466176 0.764817 9 7 0 8.697226 0.779570 -1.731505 10 6 0 -1.506736 -0.179292 -0.116401 11 6 0 -0.867492 -1.537579 0.291270 12 6 0 -1.388222 0.834178 1.047340 13 6 0 -2.976244 -0.397455 -0.489804 14 6 0 -0.783595 -2.491040 -0.903342 15 6 0 0.498883 -1.349168 0.899724 16 6 0 -3.934663 -0.764740 0.452953 17 6 0 -3.420152 -0.237148 -1.803062 18 6 0 2.669325 -0.932461 1.066504 19 6 0 -5.270033 -0.968939 0.152496 20 6 0 -4.751855 -0.433004 -2.158328 21 6 0 -3.307307 2.438475 1.413044 22 6 0 2.416523 -1.173434 2.389564 23 6 0 -5.651662 -0.795636 -1.169319 24 6 0 3.974134 -0.574148 0.479262 25 6 0 -2.994020 3.608049 -0.292432 26 6 0 5.158286 -0.666313 1.223009 27 6 0 4.034620 -0.132244 -0.848706 28 6 0 6.375595 -0.316997 0.660444 29 6 0 5.247468 0.218082 -1.422674 30 6 0 6.421308 0.127364 -0.666627 31 6 0 7.681997 0.488617 -1.256375 32 1 0 -1.519270 -1.969127 1.058056 33 1 0 -0.343973 1.144551 1.132537 34 1 0 -1.719495 0.407378 1.993873 35 1 0 -0.125532 -2.073284 -1.665970 36 1 0 -1.773746 -2.651117 -1.336000 37 1 0 -0.383475 -3.455181 -0.582663 38 1 0 -1.026870 1.242013 -1.341413 39 1 0 -2.694947 0.040083 -2.559031 40 1 0 -5.980307 -1.249786 0.919852 41 1 0 -5.093313 -0.309576 -3.178868 42 1 0 -3.675438 1.985378 2.323069 43 1 0 3.095862 -1.143128 3.228505 44 1 0 -3.115511 4.364831 -1.054023 45 1 0 5.135505 -1.024610 2.246356 46 1 0 3.117826 -0.065060 -1.422316 47 1 0 7.289742 -0.391524 1.238412 48 1 0 5.291169 0.562233 -2.449877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531033 4.239654 6.295540 0.000000 5 N 4.975619 3.364843 6.045291 2.987481 0.000000 6 N 2.561240 5.341591 8.682256 3.077902 4.877434 7 N 5.885756 4.489168 6.301568 2.864133 1.349064 8 N 7.045245 4.506620 5.880739 4.817466 2.186414 9 N 9.345175 12.848770 15.737085 9.506103 11.255091 10 C 3.802557 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351437 2.387200 3.818183 12 C 3.569862 2.876207 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826785 14 C 3.953182 4.138200 6.363367 2.816330 5.007993 15 C 1.744521 4.162376 7.820907 2.981155 4.309197 16 C 5.225502 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611926 3.610847 2.754460 3.633307 18 C 2.534987 6.261314 9.942826 4.323533 5.697288 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373948 4.107466 2.352166 4.144186 4.592817 21 C 5.820464 3.388500 5.775621 4.225200 1.341412 22 C 1.715253 6.012498 10.130053 5.046904 5.833392 23 C 7.480778 3.588196 1.340426 4.991879 4.852244 24 C 3.981016 7.642675 11.096969 5.128696 6.702056 25 C 7.009187 4.999580 6.173469 4.079810 2.086778 26 C 4.698378 8.733092 12.401902 6.498226 7.844419 27 C 4.972926 8.058711 11.025195 4.852384 6.794087 28 C 6.073655 10.008243 13.503633 7.428501 8.889394 29 C 6.290334 9.423639 12.245661 6.034909 7.974616 30 C 6.755899 10.316961 13.431636 7.228299 8.946119 31 C 8.189582 11.715894 14.696717 8.467436 10.208074 32 H 2.789337 2.387924 6.069236 3.304451 4.041703 33 H 3.266273 3.868751 7.410753 2.536767 2.078903 34 H 3.217824 2.282792 6.429083 3.350262 2.061184 35 H 4.400579 4.968485 6.901301 2.509484 5.192072 36 H 4.818514 3.951868 5.428559 3.121848 5.134175 37 H 3.891691 4.675441 7.063161 3.837187 5.915727 38 H 5.159567 4.537282 6.319721 0.973349 2.547315 39 H 6.419041 4.489470 4.494647 2.348309 3.909144 40 H 6.954450 2.580191 2.608400 5.832409 4.986758 41 H 8.326224 5.190388 2.590311 4.773605 5.423317 42 H 5.678144 2.970638 5.834057 4.872686 2.128573 43 H 2.451378 6.819471 11.090358 6.078997 6.631215 44 H 7.964982 5.998664 6.591553 4.682993 3.127547 45 H 4.424013 8.706442 12.639578 6.988061 8.073820 46 H 4.904934 7.434783 10.098795 3.924124 6.122154 47 H 6.774503 10.870083 14.500126 8.468473 9.802328 48 H 7.116491 9.901235 12.364629 6.202809 8.290148 6 7 8 9 10 6 N 0.000000 7 N 5.225627 0.000000 8 N 7.050567 2.253753 0.000000 9 N 7.614917 10.961672 13.053413 0.000000 10 C 3.213018 2.969890 4.411975 10.375394 0.000000 11 C 2.488334 4.469043 5.834450 10.047120 1.555562 12 C 3.591865 2.427778 3.601611 10.461415 1.547727 13 C 4.647755 3.294028 4.151066 11.798183 1.531822 14 C 2.992562 5.403211 6.895967 10.063235 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534488 16 C 5.514890 4.082823 4.243675 12.912063 2.561590 17 C 5.450029 3.618738 4.525145 12.160168 2.551339 18 C 1.380664 6.099190 7.854031 6.862615 4.405226 19 C 6.840255 4.972894 4.702940 14.201797 3.854640 20 C 6.787293 4.587619 4.959577 13.510377 3.842477 21 C 6.102294 2.198889 1.322884 12.519942 3.526182 22 C 2.315815 6.493648 7.949225 7.761743 4.760267 23 C 7.360932 5.157854 5.022033 14.446035 4.320756 24 C 2.460670 6.876065 8.793005 5.387731 5.527265 25 C 6.533007 1.321992 1.355537 12.114308 4.072708 26 C 3.739886 8.073957 9.903756 4.831544 6.815697 27 C 2.842168 6.700550 8.798356 4.832249 5.589732 28 C 4.878113 8.966691 10.885137 3.509109 7.921716 29 C 4.226463 7.748139 9.886527 3.508771 6.890829 30 C 5.071104 8.820026 10.876341 2.595985 7.953029 31 C 6.475042 9.979721 12.061800 1.158054 9.283236 32 H 3.328725 4.933640 5.913540 10.941379 2.140798 33 H 3.036087 2.721161 4.204822 9.491007 2.159728 34 H 3.997853 3.302551 3.914442 11.069103 2.200615 35 H 2.752182 5.337383 7.093701 9.272762 2.809999 36 H 4.032609 5.492254 6.787094 11.025756 2.769230 37 H 3.215113 6.409207 7.848718 10.085241 3.494362 38 H 3.798609 2.054950 4.152474 9.742898 1.936758 39 H 5.212532 3.575639 4.906669 11.446101 2.725144 40 H 7.583319 5.776821 5.185201 15.052507 4.715148 41 H 7.523224 5.201953 5.603913 13.908992 4.717967 42 H 6.402014 3.226326 2.155210 13.075792 3.916641 43 H 3.358726 7.324272 8.676919 7.724878 5.770726 44 H 7.266053 2.101914 2.151016 12.363407 4.910840 45 H 4.092516 8.464639 10.136571 5.635982 7.100461 46 H 2.469939 5.935481 8.095147 5.651433 4.806770 47 H 5.842845 9.923510 11.779827 3.488965 8.902730 48 H 4.861749 7.896810 10.098054 3.487767 7.225405 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840426 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425502 5.880543 4.269909 2.216366 19 C 4.441280 4.372692 2.449614 4.853834 5.829521 20 C 4.723228 4.816231 2.436807 4.643015 6.145021 21 C 4.797924 2.527923 3.431170 6.002905 5.394146 22 C 3.914102 4.506457 6.162373 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573235 7.019834 5.312443 3.585360 25 C 5.598243 3.473894 4.010404 6.515986 6.180260 26 C 6.159322 6.718564 8.317247 6.569395 4.720259 27 C 5.225439 5.825476 7.025053 5.364895 4.127874 28 C 7.354483 7.858228 9.422656 7.643683 5.971463 29 C 6.588830 7.107244 8.299311 6.631950 5.513516 30 C 7.537653 8.026582 9.413856 7.669596 6.301485 31 C 8.921572 9.364582 10.722447 8.981606 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897556 4.203640 3.033780 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239838 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685732 3.766533 3.750311 39 H 3.735348 3.917146 2.133605 3.577870 4.908518 40 H 5.159343 5.044443 3.426075 5.645402 6.479984 41 H 5.604231 5.735565 3.423560 5.339520 6.999166 42 H 4.942064 2.860787 3.752202 6.229832 5.529020 43 H 4.948850 5.364161 7.159073 5.825737 3.494277 44 H 6.457697 4.456990 4.797615 7.243169 7.037809 45 H 6.334152 6.888523 8.583728 6.863437 4.839114 46 H 4.581206 5.216540 6.173958 4.623397 3.728225 47 H 8.291622 8.766180 10.410440 8.612424 6.866408 48 H 7.060610 7.544451 8.550615 6.972590 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383901 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402343 4.185096 6.870475 4.129376 4.804873 22 C 6.652447 7.247173 1.368380 8.008085 8.521572 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745840 1.475048 9.258361 9.116999 25 C 4.534500 4.153208 7.384878 5.130986 4.785568 26 C 9.126029 9.106640 2.508038 10.487489 10.473718 27 C 8.099620 7.516344 2.484433 9.395692 8.888628 28 C 10.322061 10.101084 3.778904 11.674917 11.479506 29 C 9.423133 8.687897 3.763851 10.700841 10.047464 30 C 10.454446 9.913561 4.266655 11.771163 11.286219 31 C 11.808451 11.139269 5.704570 13.109709 12.500543 32 H 2.766011 3.846960 4.314983 3.986055 4.811902 33 H 4.123140 4.470985 3.660369 5.449164 5.722577 34 H 2.941983 4.210031 4.681552 4.229803 5.209819 35 H 4.551000 3.774217 4.071747 5.567071 4.933132 36 H 3.380582 2.959062 5.335419 4.155642 3.803338 37 H 4.574047 4.589827 4.289926 5.531754 5.540669 38 H 3.962583 2.851111 4.918156 5.012435 4.165158 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335818 4.693586 7.095686 3.997763 5.204821 43 H 7.568034 8.282264 2.213721 8.915176 9.545098 44 H 5.408742 4.672481 8.125409 5.877649 5.188095 45 H 9.249421 9.498271 2.735432 10.614262 10.840255 46 H 7.331015 6.551316 2.673530 8.582144 7.912583 47 H 11.258042 11.134462 4.655150 12.619848 12.511580 48 H 9.762339 8.771801 4.633909 10.984344 10.096426 21 22 23 24 25 21 C 0.000000 22 C 6.838253 0.000000 23 C 4.756477 8.826324 0.000000 24 C 7.935188 2.536641 9.768461 0.000000 25 C 2.091578 7.702575 5.217704 8.163422 0.000000 26 C 9.018984 3.022464 11.072260 1.401382 9.328817 27 C 8.101110 3.766790 9.714265 1.400870 7.981292 28 C 10.095425 4.404270 12.175058 2.421977 10.203120 29 C 9.282004 4.948103 10.949102 2.422059 8.982842 30 C 10.213334 5.202950 12.118632 2.791745 10.045078 31 C 11.475737 6.616684 13.395647 4.229676 11.164112 32 H 4.769700 4.230426 4.838899 5.697232 5.924829 33 H 3.245654 3.817527 6.102002 4.693265 3.888716 34 H 2.642700 4.445468 5.187963 5.972843 4.134719 35 H 6.321391 4.870229 5.693607 4.863814 6.510943 36 H 5.984396 5.798425 4.302189 6.375508 6.461832 37 H 6.875086 4.677659 5.930526 5.330740 7.535808 38 H 3.770801 5.622413 5.056711 5.623463 3.250872 39 H 4.680240 7.217225 3.372224 7.354260 4.237606 40 H 4.581641 8.524825 2.163075 9.987067 5.829760 41 H 5.641565 9.388893 2.141564 9.781130 5.299654 42 H 1.081186 6.862544 4.882240 8.274463 3.152496 43 H 7.558065 1.079927 9.796978 2.941672 8.488659 44 H 3.135929 8.551846 5.751154 8.775394 1.080509 45 H 9.163429 2.726816 11.317343 2.162018 9.695162 46 H 7.455821 4.031222 8.803503 2.146726 7.219628 47 H 10.969815 5.068018 13.169679 3.406306 11.139831 48 H 9.611255 5.890358 11.100865 3.406729 9.087130 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805461 6.152689 8.075675 7.531710 8.391817 33 H 5.793295 4.972686 6.892865 6.217046 7.073944 34 H 7.003636 6.440597 8.236094 7.761907 8.569092 35 H 6.184214 4.662877 7.124703 5.846253 6.978728 36 H 7.651212 6.349748 8.708942 7.585332 8.679109 37 H 6.461374 5.534641 7.555034 6.775396 7.690692 38 H 6.962336 5.267829 7.825243 6.357858 7.561292 39 H 8.745061 6.945644 9.631576 8.025269 9.311010 40 H 11.157984 10.231103 12.393777 11.563087 12.578295 41 H 11.162395 9.422327 12.094470 10.502113 11.793589 42 H 9.288503 8.601713 10.444545 9.837285 10.692744 43 H 2.915984 4.304277 4.246655 5.302430 5.276816 44 H 9.947512 8.449273 10.721008 9.341886 10.443041 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399604 3.328943 0.000000 34 H 9.947803 2.561956 1.782522 0.000000 35 H 8.227309 3.061646 4.270108 4.699879 0.000000 36 H 9.963702 2.502274 4.748160 4.521658 1.777465 37 H 9.003293 2.488041 4.909278 4.831444 1.774747 38 H 8.741808 4.038729 2.568321 3.507204 3.450934 39 H 10.468002 4.301449 4.513823 4.670691 3.444673 40 H 13.943335 4.520774 6.127508 4.696194 6.453140 41 H 12.943788 5.786140 6.577152 6.217228 5.484375 42 H 12.001835 4.678400 3.636347 2.534594 6.707235 43 H 6.618865 5.166485 4.632388 5.207307 5.932828 44 H 11.473978 6.864975 4.778354 5.186518 7.124870 45 H 4.587331 6.825702 5.997544 7.007522 6.639618 46 H 4.600626 5.592886 4.469282 5.940810 3.822526 47 H 2.674411 8.950981 7.787448 9.076086 8.139413 48 H 2.673186 8.068176 6.702806 8.301826 6.074628 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801384 0.000000 39 H 3.096284 4.633120 2.389500 0.000000 40 H 4.974711 6.200472 5.988232 4.955803 0.000000 41 H 4.460773 6.230383 4.724365 2.501723 4.297704 42 H 6.205023 6.991422 4.582131 5.346067 4.212805 43 H 6.842647 5.654766 6.600755 8.272184 9.365794 44 H 7.148662 8.296914 3.767891 4.598409 6.605086 45 H 7.950884 6.661094 7.482282 9.248854 11.196946 46 H 5.533771 4.945407 4.346664 5.923808 9.469179 47 H 9.689179 8.460531 8.859457 10.691159 13.301591 48 H 7.840878 7.199145 6.450459 8.003912 11.903137 41 42 43 44 45 41 H 0.000000 42 H 6.127683 0.000000 43 H 10.431290 7.513845 0.000000 44 H 5.502431 4.168940 9.341242 0.000000 45 H 11.600562 9.311210 2.266894 10.393163 0.000000 46 H 8.400480 8.023754 4.774185 7.655982 4.295453 47 H 13.147590 11.272148 4.702554 11.668225 2.461196 48 H 10.446480 10.257017 6.322313 9.331690 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306633161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3068 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1447 732. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000758 -0.000003160 -0.000002003 2 9 0.000000525 -0.000002423 -0.000000094 3 9 -0.000000286 0.000001283 0.000000670 4 8 -0.000000331 0.000001390 0.000000672 5 7 -0.000000046 -0.000001140 0.000003155 6 7 -0.000000028 -0.000000215 -0.000001516 7 7 -0.000000283 0.000000248 0.000003827 8 7 -0.000000004 -0.000001322 0.000005363 9 7 -0.000000560 0.000002735 -0.000001122 10 6 0.000000061 -0.000000008 0.000000239 11 6 0.000000187 -0.000000386 -0.000001529 12 6 0.000000265 -0.000001474 0.000001479 13 6 -0.000000070 0.000000363 0.000000379 14 6 -0.000000037 0.000001004 -0.000002747 15 6 0.000000491 -0.000001049 -0.000001750 16 6 0.000000143 -0.000000884 0.000000219 17 6 -0.000000484 0.000001926 0.000000616 18 6 0.000000233 -0.000001113 -0.000001785 19 6 0.000000053 -0.000000605 0.000000195 20 6 -0.000000546 0.000002247 0.000000803 21 6 0.000000121 -0.000001924 0.000003972 22 6 0.000000696 -0.000002810 -0.000001820 23 6 -0.000000217 0.000000988 0.000000578 24 6 0.000000242 -0.000000317 -0.000001575 25 6 -0.000000332 0.000000118 0.000005323 26 6 0.000000446 -0.000001092 -0.000002007 27 6 -0.000000192 0.000001334 -0.000001201 28 6 0.000000129 -0.000000316 -0.000001961 29 6 -0.000000264 0.000002079 -0.000000912 30 6 -0.000000183 0.000001287 -0.000001398 31 6 -0.000000382 0.000002085 -0.000001248 32 1 0.000000396 -0.000001434 -0.000001895 33 1 0.000000204 -0.000001426 0.000001600 34 1 0.000000453 -0.000002594 0.000001048 35 1 -0.000000273 0.000002008 -0.000002390 36 1 -0.000000148 0.000001474 -0.000002690 37 1 0.000000106 0.000000667 -0.000004029 38 1 -0.000000448 0.000001545 0.000001896 39 1 -0.000000642 0.000002913 0.000000850 40 1 0.000000341 -0.000001598 0.000000107 41 1 -0.000000780 0.000003485 0.000001030 42 1 0.000000447 -0.000003129 0.000003437 43 1 0.000000925 -0.000003737 -0.000002061 44 1 -0.000000600 0.000001029 0.000006241 45 1 0.000000637 -0.000002359 -0.000002434 46 1 -0.000000375 0.000001929 -0.000000775 47 1 0.000000336 -0.000000969 -0.000002211 48 1 -0.000000679 0.000003348 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001714 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 0.000000045 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 115 DE= -2.09D-11 DEPred=-2.39D-11 R= 8.74D-01 Trust test= 8.74D-01 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00143 0.00273 0.00346 0.00465 0.00595 Eigenvalues --- 0.00902 0.00937 0.01310 0.01492 0.01508 Eigenvalues --- 0.01579 0.01846 0.01982 0.02093 0.02112 Eigenvalues --- 0.02148 0.02156 0.02188 0.02190 0.02197 Eigenvalues --- 0.02203 0.02211 0.02217 0.02235 0.02242 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02473 Eigenvalues --- 0.02502 0.02639 0.02794 0.02918 0.04074 Eigenvalues --- 0.04882 0.05126 0.05317 0.05630 0.05700 Eigenvalues --- 0.05727 0.05887 0.06719 0.07016 0.07105 Eigenvalues --- 0.07830 0.08431 0.08894 0.09269 0.12244 Eigenvalues --- 0.14340 0.15009 0.15372 0.15920 0.15982 Eigenvalues --- 0.15994 0.16000 0.16005 0.16009 0.16017 Eigenvalues --- 0.16024 0.16049 0.16105 0.16282 0.17323 Eigenvalues --- 0.17688 0.20174 0.20533 0.21093 0.21982 Eigenvalues --- 0.22475 0.22755 0.23043 0.23694 0.24091 Eigenvalues --- 0.24255 0.24513 0.24913 0.24990 0.25189 Eigenvalues --- 0.25466 0.25952 0.26413 0.26902 0.27952 Eigenvalues --- 0.28631 0.28996 0.29814 0.30999 0.31524 Eigenvalues --- 0.32536 0.33722 0.34022 0.34363 0.34563 Eigenvalues --- 0.34580 0.34668 0.34928 0.35118 0.35289 Eigenvalues --- 0.35467 0.35486 0.35594 0.35617 0.35663 Eigenvalues --- 0.35706 0.35762 0.35943 0.36248 0.36591 Eigenvalues --- 0.37079 0.40095 0.41148 0.42151 0.42654 Eigenvalues --- 0.43210 0.43409 0.44276 0.45983 0.46228 Eigenvalues --- 0.46665 0.46840 0.47283 0.47524 0.47707 Eigenvalues --- 0.48334 0.49512 0.50244 0.50764 0.52265 Eigenvalues --- 0.52938 0.53236 0.55347 0.56520 0.60605 Eigenvalues --- 0.63655 0.66119 1.30071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.59076978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59135 0.40865 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 -0.00000 0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 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1.92501 A55 2.13965 0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 0.00000 -0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 -0.00000 0.00000 -0.00000 0.00000 1.92124 A58 2.10960 0.00000 -0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 -0.00000 0.00000 -0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 -0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 -0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 0.00000 -0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 0.00000 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0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13698 -0.00000 -0.00000 0.00000 -0.00000 -3.13698 D81 0.00139 -0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00699 0.00000 0.00000 0.00000 0.00000 -0.00699 D85 0.00515 0.00000 -0.00000 -0.00000 -0.00000 0.00515 D86 -3.12666 -0.00000 -0.00000 -0.00000 -0.00000 -3.12666 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95723 -0.00000 -0.00001 0.00000 -0.00001 -2.95724 D90 0.18442 -0.00000 -0.00001 0.00000 -0.00001 0.18442 D91 0.19249 -0.00000 -0.00001 0.00000 -0.00001 0.19248 D92 -2.94904 -0.00000 -0.00001 -0.00000 -0.00001 -2.94905 D93 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D94 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D96 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D97 3.14004 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3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.896721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758163 -1.550209 2.613114 2 9 0 -3.555640 -0.925046 1.740163 3 9 0 -6.938566 -0.986907 -1.491868 4 8 0 -0.783424 0.307274 -1.221403 5 7 0 -2.204358 2.004703 0.784770 6 7 0 1.569344 -1.036719 0.238611 7 7 0 -1.995103 2.742737 -0.324957 8 7 0 -3.830428 3.466176 0.764823 9 7 0 8.697226 0.779567 -1.731505 10 6 0 -1.506736 -0.179292 -0.116401 11 6 0 -0.867492 -1.537579 0.291269 12 6 0 -1.388222 0.834177 1.047341 13 6 0 -2.976244 -0.397455 -0.489805 14 6 0 -0.783595 -2.491039 -0.903344 15 6 0 0.498883 -1.349168 0.899723 16 6 0 -3.934663 -0.764741 0.452952 17 6 0 -3.420152 -0.237146 -1.803062 18 6 0 2.669325 -0.932461 1.066504 19 6 0 -5.270033 -0.968940 0.152494 20 6 0 -4.751854 -0.433002 -2.158328 21 6 0 -3.307307 2.438473 1.413047 22 6 0 2.416522 -1.173435 2.389563 23 6 0 -5.651662 -0.795635 -1.169320 24 6 0 3.974134 -0.574148 0.479262 25 6 0 -2.994021 3.608050 -0.292427 26 6 0 5.158285 -0.666303 1.223012 27 6 0 4.034622 -0.132255 -0.848710 28 6 0 6.375594 -0.316988 0.660447 29 6 0 5.247469 0.218070 -1.422678 30 6 0 6.421308 0.127363 -0.666628 31 6 0 7.681998 0.488615 -1.256376 32 1 0 -1.519270 -1.969128 1.058055 33 1 0 -0.343974 1.144550 1.132539 34 1 0 -1.719496 0.407376 1.993874 35 1 0 -0.125532 -2.073282 -1.665972 36 1 0 -1.773746 -2.651116 -1.336003 37 1 0 -0.383475 -3.455180 -0.582666 38 1 0 -1.026870 1.242015 -1.341411 39 1 0 -2.694946 0.040086 -2.559031 40 1 0 -5.980307 -1.249787 0.919850 41 1 0 -5.093312 -0.309573 -3.178869 42 1 0 -3.675438 1.985376 2.323072 43 1 0 3.095861 -1.143130 3.228504 44 1 0 -3.115512 4.364833 -1.054017 45 1 0 5.135503 -1.024590 2.246362 46 1 0 3.117829 -0.065078 -1.422322 47 1 0 7.289740 -0.391506 1.238418 48 1 0 5.291172 0.562212 -2.449884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531032 4.239654 6.295540 0.000000 5 N 4.975618 3.364843 6.045290 2.987482 0.000000 6 N 2.561240 5.341591 8.682256 3.077901 4.877434 7 N 5.885755 4.489168 6.301567 2.864134 1.349064 8 N 7.045244 4.506620 5.880741 4.817467 2.186414 9 N 9.345176 12.848771 15.737085 9.506104 11.255094 10 C 3.802556 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569861 2.876207 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826785 14 C 3.953182 4.138200 6.363367 2.816330 5.007993 15 C 1.744521 4.162376 7.820907 2.981155 4.309197 16 C 5.225502 1.351396 3.585403 3.725988 3.282359 17 C 6.219731 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261315 9.942826 4.323533 5.697288 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373947 4.107466 2.352166 4.144186 4.592817 21 C 5.820463 3.388501 5.775622 4.225201 1.341412 22 C 1.715253 6.012499 10.130053 5.046903 5.833392 23 C 7.480778 3.588196 1.340426 4.991879 4.852244 24 C 3.981016 7.642676 11.096969 5.128696 6.702057 25 C 7.009186 4.999580 6.173469 4.079811 2.086778 26 C 4.698378 8.733091 12.401901 6.498225 7.844414 27 C 4.972927 8.058713 11.025195 4.852386 6.794094 28 C 6.073655 10.008243 13.503633 7.428499 8.889391 29 C 6.290334 9.423641 12.245661 6.034911 7.974623 30 C 6.755899 10.316962 13.431636 7.228300 8.946121 31 C 8.189582 11.715895 14.696718 8.467437 10.208077 32 H 2.789337 2.387924 6.069236 3.304451 4.041703 33 H 3.266272 3.868751 7.410753 2.536767 2.078903 34 H 3.217824 2.282792 6.429083 3.350262 2.061184 35 H 4.400579 4.968485 6.901301 2.509484 5.192072 36 H 4.818514 3.951868 5.428558 3.121849 5.134175 37 H 3.891691 4.675441 7.063161 3.837187 5.915727 38 H 5.159566 4.537282 6.319721 0.973349 2.547316 39 H 6.419041 4.489471 4.494647 2.348309 3.909144 40 H 6.954450 2.580191 2.608400 5.832409 4.986758 41 H 8.326224 5.190388 2.590311 4.773605 5.423317 42 H 5.678143 2.970638 5.834059 4.872686 2.128573 43 H 2.451378 6.819471 11.090358 6.078997 6.631215 44 H 7.964981 5.998664 6.591553 4.682994 3.127547 45 H 4.424013 8.706441 12.639578 6.988058 8.073811 46 H 4.904935 7.434786 10.098796 3.924129 6.122166 47 H 6.774503 10.870082 14.500126 8.468471 9.802322 48 H 7.116491 9.901238 12.364629 6.202813 8.290159 6 7 8 9 10 6 N 0.000000 7 N 5.225627 0.000000 8 N 7.050568 2.253753 0.000000 9 N 7.614917 10.961675 13.053415 0.000000 10 C 3.213018 2.969890 4.411976 10.375395 0.000000 11 C 2.488334 4.469043 5.834450 10.047120 1.555562 12 C 3.591865 2.427778 3.601611 10.461417 1.547727 13 C 4.647755 3.294028 4.151067 11.798183 1.531823 14 C 2.992562 5.403211 6.895968 10.063235 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534488 16 C 5.514890 4.082822 4.243676 12.912063 2.561590 17 C 5.450029 3.618738 4.525147 12.160168 2.551339 18 C 1.380664 6.099191 7.854031 6.862615 4.405226 19 C 6.840255 4.972893 4.702941 14.201798 3.854640 20 C 6.787293 4.587619 4.959579 13.510377 3.842477 21 C 6.102294 2.198889 1.322884 12.519944 3.526182 22 C 2.315815 6.493648 7.949224 7.761744 4.760266 23 C 7.360932 5.157853 5.022034 14.446035 4.320756 24 C 2.460670 6.876066 8.793006 5.387731 5.527265 25 C 6.533007 1.321992 1.355537 12.114311 4.072709 26 C 3.739886 8.073953 9.903751 4.831544 6.815696 27 C 2.842167 6.700558 8.798364 4.832249 5.589735 28 C 4.878114 8.966688 10.885132 3.509109 7.921715 29 C 4.226462 7.748147 9.886535 3.508771 6.890831 30 C 5.071104 8.820028 10.876342 2.595985 7.953029 31 C 6.475042 9.979724 12.061802 1.158054 9.283236 32 H 3.328725 4.933640 5.913540 10.941379 2.140798 33 H 3.036088 2.721162 4.204822 9.491009 2.159728 34 H 3.997853 3.302551 3.914442 11.069105 2.200615 35 H 2.752182 5.337383 7.093702 9.272762 2.809999 36 H 4.032609 5.492255 6.787095 11.025755 2.769230 37 H 3.215113 6.409207 7.848718 10.085240 3.494362 38 H 3.798609 2.054950 4.152475 9.742899 1.936758 39 H 5.212531 3.575639 4.906671 11.446101 2.725144 40 H 7.583319 5.776820 5.185202 15.052507 4.715148 41 H 7.523224 5.201953 5.603915 13.908991 4.717967 42 H 6.402014 3.226326 2.155210 13.075794 3.916642 43 H 3.358726 7.324272 8.676918 7.724879 5.770726 44 H 7.266053 2.101914 2.151016 12.363410 4.910840 45 H 4.092518 8.464631 10.136561 5.635982 7.100459 46 H 2.469937 5.935495 8.095161 5.651433 4.806774 47 H 5.842846 9.923504 11.779819 3.488965 8.902728 48 H 4.861748 7.896823 10.098066 3.487767 7.225409 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840426 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425502 5.880543 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853834 5.829521 20 C 4.723229 4.816231 2.436807 4.643015 6.145021 21 C 4.797924 2.527923 3.431171 6.002906 5.394146 22 C 3.914102 4.506457 6.162373 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573236 7.019834 5.312443 3.585360 25 C 5.598243 3.473894 4.010404 6.515987 6.180260 26 C 6.159323 6.718561 8.317246 6.569398 4.720259 27 C 5.225438 5.825482 7.025054 5.364891 4.127874 28 C 7.354484 7.858225 9.422655 7.643685 5.971464 29 C 6.588829 7.107249 8.299313 6.631947 5.513516 30 C 7.537653 8.026583 9.413856 7.669595 6.301485 31 C 8.921572 9.364583 10.722448 8.981605 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897555 4.203640 3.033780 35 H 2.160619 4.172502 3.509747 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750311 39 H 3.735348 3.917146 2.133605 3.577870 4.908518 40 H 5.159343 5.044443 3.426075 5.645402 6.479984 41 H 5.604231 5.735565 3.423560 5.339520 6.999166 42 H 4.942064 2.860787 3.752203 6.229832 5.529020 43 H 4.948850 5.364161 7.159073 5.825737 3.494277 44 H 6.457697 4.456991 4.797615 7.243170 7.037809 45 H 6.334153 6.888516 8.583726 6.863442 4.839115 46 H 4.581205 5.216550 6.173961 4.623389 3.728224 47 H 8.291623 8.766176 10.410438 8.612428 6.866409 48 H 7.060608 7.544459 8.550617 6.972584 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402344 4.185097 6.870474 4.129377 4.804874 22 C 6.652447 7.247173 1.368380 8.008085 8.521572 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745840 1.475048 9.258361 9.116999 25 C 4.534501 4.153209 7.384878 5.130986 4.785569 26 C 9.126028 9.106639 2.508038 10.487488 10.473717 27 C 8.099621 7.516345 2.484433 9.395693 8.888628 28 C 10.322061 10.101083 3.778904 11.674916 11.479506 29 C 9.423135 8.687898 3.763851 10.700842 10.047465 30 C 10.454446 9.913561 4.266655 11.771164 11.286219 31 C 11.808451 11.139270 5.704570 13.109709 12.500543 32 H 2.766011 3.846960 4.314983 3.986055 4.811902 33 H 4.123140 4.470985 3.660369 5.449164 5.722577 34 H 2.941983 4.210031 4.681552 4.229803 5.209819 35 H 4.551000 3.774216 4.071747 5.567071 4.933132 36 H 3.380581 2.959062 5.335419 4.155642 3.803338 37 H 4.574047 4.589828 4.289926 5.531754 5.540669 38 H 3.962583 2.851111 4.918156 5.012435 4.165158 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335820 4.693587 7.095686 3.997765 5.204822 43 H 7.568034 8.282264 2.213721 8.915176 9.545098 44 H 5.408742 4.672481 8.125409 5.877649 5.188096 45 H 9.249419 9.498270 2.735432 10.614262 10.840254 46 H 7.331018 6.551317 2.673530 8.582146 7.912584 47 H 11.258041 11.134461 4.655150 12.619848 12.511579 48 H 9.762341 8.771803 4.633909 10.984346 10.096427 21 22 23 24 25 21 C 0.000000 22 C 6.838252 0.000000 23 C 4.756478 8.826324 0.000000 24 C 7.935189 2.536641 9.768461 0.000000 25 C 2.091578 7.702574 5.217704 8.163423 0.000000 26 C 9.018979 3.022464 11.072260 1.401382 9.328812 27 C 8.101118 3.766791 9.714266 1.400870 7.981300 28 C 10.095422 4.404270 12.175058 2.421977 10.203116 29 C 9.282011 4.948104 10.949103 2.422059 8.982850 30 C 10.213336 5.202950 12.118632 2.791746 10.045080 31 C 11.475739 6.616685 13.395647 4.229676 11.164115 32 H 4.769700 4.230426 4.838899 5.697232 5.924829 33 H 3.245653 3.817526 6.102002 4.693266 3.888716 34 H 2.642699 4.445468 5.187963 5.972843 4.134719 35 H 6.321391 4.870229 5.693607 4.863814 6.510944 36 H 5.984397 5.798425 4.302188 6.375508 6.461832 37 H 6.875087 4.677659 5.930526 5.330740 7.535809 38 H 3.770802 5.622413 5.056711 5.623463 3.250873 39 H 4.680241 7.217225 3.372224 7.354260 4.237607 40 H 4.581642 8.524825 2.163075 9.987067 5.829760 41 H 5.641567 9.388893 2.141564 9.781129 5.299655 42 H 1.081186 6.862543 4.882242 8.274464 3.152496 43 H 7.558064 1.079927 9.796978 2.941672 8.488659 44 H 3.135929 8.551846 5.751154 8.775395 1.080509 45 H 9.163420 2.726814 11.317342 2.162018 9.695152 46 H 7.455834 4.031223 8.803505 2.146726 7.219643 47 H 10.969808 5.068017 13.169678 3.406306 11.139824 48 H 9.611266 5.890359 11.100866 3.406729 9.087144 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805462 6.152688 8.075676 7.531709 8.391817 33 H 5.793291 4.972693 6.892862 6.217052 7.073946 34 H 7.003634 6.440602 8.236092 7.761912 8.569094 35 H 6.184217 4.662873 7.124706 5.846249 6.978728 36 H 7.651215 6.349744 8.708944 7.585329 8.679108 37 H 6.461379 5.534635 7.555038 6.775391 7.690691 38 H 6.962333 5.267834 7.825241 6.357862 7.561293 39 H 8.745060 6.945645 9.631575 8.025269 9.311010 40 H 11.157984 10.231104 12.393777 11.563089 12.578296 41 H 11.162395 9.422328 12.094470 10.502113 11.793589 42 H 9.288498 8.601720 10.444541 9.837291 10.692745 43 H 2.915983 4.304278 4.246655 5.302432 5.276817 44 H 9.947507 8.449282 10.721004 9.341895 10.443044 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399606 3.328942 0.000000 34 H 9.947804 2.561955 1.782522 0.000000 35 H 8.227309 3.061646 4.270108 4.699878 0.000000 36 H 9.963702 2.502274 4.748160 4.521658 1.777465 37 H 9.003292 2.488041 4.909278 4.831444 1.774747 38 H 8.741809 4.038729 2.568322 3.507204 3.450934 39 H 10.468002 4.301449 4.513823 4.670690 3.444672 40 H 13.943335 4.520775 6.127507 4.696193 6.453140 41 H 12.943787 5.786140 6.577152 6.217228 5.484375 42 H 12.001837 4.678400 3.636346 2.534594 6.707236 43 H 6.618866 5.166485 4.632388 5.207307 5.932829 44 H 11.473981 6.864975 4.778355 5.186518 7.124871 45 H 4.587331 6.825704 5.997536 7.007516 6.639624 46 H 4.600626 5.592885 4.469294 5.940818 3.822517 47 H 2.674411 8.950982 7.787443 9.076082 8.139417 48 H 2.673186 8.068175 6.702816 8.301833 6.074622 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801384 0.000000 39 H 3.096284 4.633120 2.389500 0.000000 40 H 4.974711 6.200471 5.988232 4.955803 0.000000 41 H 4.460773 6.230383 4.724365 2.501723 4.297704 42 H 6.205024 6.991423 4.582132 5.346069 4.212807 43 H 6.842647 5.654766 6.600754 8.272183 9.365794 44 H 7.148663 8.296915 3.767892 4.598411 6.605086 45 H 7.950890 6.661103 7.482277 9.248853 11.196946 46 H 5.533764 4.945396 4.346673 5.923810 9.469181 47 H 9.689183 8.460536 8.859454 10.691158 13.301590 48 H 7.840873 7.199137 6.450466 8.003913 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127684 0.000000 43 H 10.431290 7.513844 0.000000 44 H 5.502432 4.168940 9.341242 0.000000 45 H 11.600562 9.311201 2.266890 10.393153 0.000000 46 H 8.400480 8.023766 4.774187 7.655997 4.295453 47 H 13.147590 11.272141 4.702552 11.668217 2.461196 48 H 10.446480 10.257027 6.322315 9.331704 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305984583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2825 2627. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000766 -0.000003186 -0.000001990 2 9 0.000000530 -0.000002418 -0.000000084 3 9 -0.000000258 0.000001286 0.000000681 4 8 -0.000000345 0.000001391 0.000000699 5 7 -0.000000024 -0.000001171 0.000003230 6 7 -0.000000087 -0.000000251 -0.000001512 7 7 -0.000000228 0.000000329 0.000003766 8 7 0.000000039 -0.000001361 0.000005389 9 7 -0.000000564 0.000002739 -0.000001122 10 6 0.000000076 -0.000000002 0.000000215 11 6 0.000000197 -0.000000427 -0.000001514 12 6 0.000000267 -0.000001515 0.000001473 13 6 -0.000000015 0.000000391 0.000000402 14 6 -0.000000032 0.000001025 -0.000002747 15 6 0.000000553 -0.000001005 -0.000001785 16 6 0.000000086 -0.000000899 0.000000231 17 6 -0.000000516 0.000001928 0.000000572 18 6 0.000000169 -0.000001146 -0.000001856 19 6 0.000000062 -0.000000599 0.000000203 20 6 -0.000000549 0.000002242 0.000000828 21 6 0.000000006 -0.000001866 0.000003954 22 6 0.000000689 -0.000002783 -0.000001754 23 6 -0.000000235 0.000000987 0.000000551 24 6 0.000000289 -0.000000309 -0.000001558 25 6 -0.000000389 0.000000087 0.000005311 26 6 0.000000480 -0.000001155 -0.000001986 27 6 -0.000000209 0.000001391 -0.000001216 28 6 0.000000155 -0.000000365 -0.000001977 29 6 -0.000000272 0.000002148 -0.000000914 30 6 -0.000000225 0.000001275 -0.000001373 31 6 -0.000000339 0.000002092 -0.000001262 32 1 0.000000397 -0.000001432 -0.000001909 33 1 0.000000205 -0.000001417 0.000001589 34 1 0.000000456 -0.000002585 0.000001053 35 1 -0.000000279 0.000002001 -0.000002385 36 1 -0.000000149 0.000001474 -0.000002690 37 1 0.000000105 0.000000668 -0.000004025 38 1 -0.000000451 0.000001546 0.000001895 39 1 -0.000000637 0.000002907 0.000000847 40 1 0.000000339 -0.000001594 0.000000101 41 1 -0.000000775 0.000003480 0.000001033 42 1 0.000000472 -0.000003130 0.000003428 43 1 0.000000933 -0.000003731 -0.000002055 44 1 -0.000000587 0.000001017 0.000006240 45 1 0.000000633 -0.000002406 -0.000002466 46 1 -0.000000395 0.000001968 -0.000000752 47 1 0.000000340 -0.000001014 -0.000002234 48 1 -0.000000685 0.000003392 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000048 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 116 DE= -4.55D-13 DEPred=-5.90D-12 R= 7.71D-02 Trust test= 7.71D-02 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00128 0.00275 0.00353 0.00513 0.00595 Eigenvalues --- 0.00907 0.00939 0.01305 0.01488 0.01500 Eigenvalues --- 0.01581 0.01847 0.01985 0.02093 0.02112 Eigenvalues --- 0.02148 0.02156 0.02188 0.02190 0.02196 Eigenvalues --- 0.02204 0.02211 0.02217 0.02234 0.02240 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02471 Eigenvalues --- 0.02502 0.02637 0.02794 0.02942 0.04074 Eigenvalues --- 0.04881 0.05142 0.05318 0.05631 0.05700 Eigenvalues --- 0.05729 0.05912 0.06568 0.06724 0.07144 Eigenvalues --- 0.07782 0.08431 0.08847 0.09271 0.12338 Eigenvalues --- 0.14387 0.15018 0.15511 0.15920 0.15982 Eigenvalues --- 0.15994 0.16000 0.16005 0.16009 0.16017 Eigenvalues --- 0.16026 0.16049 0.16112 0.16282 0.17331 Eigenvalues --- 0.17643 0.20176 0.20578 0.21213 0.21989 Eigenvalues --- 0.22483 0.22758 0.23127 0.23760 0.24094 Eigenvalues --- 0.24261 0.24474 0.24913 0.24989 0.25182 Eigenvalues --- 0.25449 0.25952 0.26413 0.26841 0.27952 Eigenvalues --- 0.28633 0.28991 0.29814 0.31086 0.31513 Eigenvalues --- 0.32544 0.33687 0.34021 0.34398 0.34562 Eigenvalues --- 0.34578 0.34691 0.34928 0.35124 0.35375 Eigenvalues --- 0.35468 0.35487 0.35614 0.35630 0.35654 Eigenvalues --- 0.35706 0.35760 0.35949 0.36256 0.36669 Eigenvalues --- 0.37119 0.40121 0.41169 0.42150 0.42662 Eigenvalues --- 0.43199 0.43420 0.44308 0.45982 0.46238 Eigenvalues --- 0.46695 0.46910 0.47287 0.47526 0.47717 Eigenvalues --- 0.48333 0.49539 0.50246 0.50850 0.52371 Eigenvalues --- 0.52943 0.53259 0.55345 0.56529 0.60678 Eigenvalues --- 0.63853 0.66124 1.30186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.34716855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49708 0.50292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 -0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 -0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 -0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 -0.00000 0.00000 0.00000 1.92743 A22 1.89917 0.00000 -0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 -0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 0.00000 1.95337 A26 1.91133 -0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 0.00000 -0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 -0.00000 -0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 -0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 -0.00000 0.00000 -0.00000 2.12642 A51 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.795660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550212 2.613113 2 9 0 -3.555639 -0.925042 1.740165 3 9 0 -6.938567 -0.986907 -1.491865 4 8 0 -0.783425 0.307270 -1.221406 5 7 0 -2.204355 2.004703 0.784766 6 7 0 1.569343 -1.036721 0.238611 7 7 0 -1.995103 2.742734 -0.324963 8 7 0 -3.830421 3.466180 0.764823 9 7 0 8.697225 0.779575 -1.731501 10 6 0 -1.506736 -0.179293 -0.116403 11 6 0 -0.867493 -1.537581 0.291268 12 6 0 -1.388220 0.834177 1.047338 13 6 0 -2.976245 -0.397456 -0.489805 14 6 0 -0.783596 -2.491042 -0.903343 15 6 0 0.498882 -1.349170 0.899722 16 6 0 -3.934663 -0.764739 0.452953 17 6 0 -3.420153 -0.237150 -1.803063 18 6 0 2.669324 -0.932462 1.066504 19 6 0 -5.270033 -0.968938 0.152497 20 6 0 -4.751856 -0.433005 -2.158328 21 6 0 -3.307300 2.438478 1.413048 22 6 0 2.416521 -1.173437 2.389563 23 6 0 -5.651663 -0.795635 -1.169318 24 6 0 3.974133 -0.574148 0.479262 25 6 0 -2.994018 3.608050 -0.292430 26 6 0 5.158285 -0.666309 1.223010 27 6 0 4.034620 -0.132247 -0.848707 28 6 0 6.375593 -0.316992 0.660446 29 6 0 5.247467 0.218080 -1.422674 30 6 0 6.421307 0.127366 -0.666626 31 6 0 7.681996 0.488621 -1.256373 32 1 0 -1.519272 -1.969128 1.058054 33 1 0 -0.343971 1.144549 1.132534 34 1 0 -1.719493 0.407377 1.993871 35 1 0 -0.125532 -2.073286 -1.665972 36 1 0 -1.773747 -2.651118 -1.336003 37 1 0 -0.383477 -3.455183 -0.582665 38 1 0 -1.026871 1.242011 -1.341416 39 1 0 -2.694948 0.040080 -2.559032 40 1 0 -5.980308 -1.249783 0.919853 41 1 0 -5.093314 -0.309578 -3.178868 42 1 0 -3.675428 1.985384 2.323075 43 1 0 3.095860 -1.143132 3.228504 44 1 0 -3.115510 4.364832 -1.054022 45 1 0 5.135503 -1.024603 2.246359 46 1 0 3.117826 -0.065066 -1.422318 47 1 0 7.289740 -0.391515 1.238416 48 1 0 5.291170 0.562229 -2.449878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531034 4.239654 6.295540 0.000000 5 N 4.975619 3.364842 6.045291 2.987482 0.000000 6 N 2.561240 5.341590 8.682256 3.077901 4.877432 7 N 5.885758 4.489166 6.301565 2.864133 1.349064 8 N 7.045244 4.506621 5.880748 4.817469 2.186414 9 N 9.345176 12.848769 15.737086 9.506103 11.255087 10 C 3.802557 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569863 2.876207 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826785 14 C 3.953182 4.138202 6.363368 2.816329 5.007993 15 C 1.744521 4.162376 7.820907 2.981156 4.309196 16 C 5.225502 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611927 3.610847 2.754460 3.633308 18 C 2.534987 6.261313 9.942826 4.323533 5.697286 19 C 6.536945 2.337041 2.342702 4.862712 4.317486 20 C 7.373947 4.107466 2.352166 4.144185 4.592818 21 C 5.820463 3.388502 5.775628 4.225203 1.341412 22 C 1.715253 6.012497 10.130053 5.046905 5.833391 23 C 7.480777 3.588196 1.340426 4.991879 4.852244 24 C 3.981016 7.642674 11.096969 5.128696 6.702053 25 C 7.009187 4.999578 6.173470 4.079812 2.086778 26 C 4.698378 8.733090 12.401901 6.498226 7.844414 27 C 4.972927 8.058710 11.025195 4.852384 6.794085 28 C 6.073655 10.008241 13.503633 7.428500 8.889389 29 C 6.290334 9.423639 12.245661 6.034909 7.974614 30 C 6.755899 10.316960 13.431636 7.228299 8.946115 31 C 8.189582 11.715892 14.696718 8.467436 10.208070 32 H 2.789337 2.387925 6.069235 3.304451 4.041703 33 H 3.266275 3.868751 7.410754 2.536767 2.078903 34 H 3.217823 2.282792 6.429084 3.350262 2.061184 35 H 4.400578 4.968487 6.901303 2.509484 5.192072 36 H 4.818513 3.951871 5.428560 3.121847 5.134175 37 H 3.891690 4.675443 7.063161 3.837187 5.915727 38 H 5.159569 4.537282 6.319720 0.973349 2.547316 39 H 6.419041 4.489471 4.494647 2.348309 3.909145 40 H 6.954449 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423318 42 H 5.678141 2.970642 5.834068 4.872689 2.128573 43 H 2.451378 6.819470 11.090357 6.078998 6.631214 44 H 7.964983 5.998663 6.591553 4.682995 3.127547 45 H 4.424013 8.706440 12.639577 6.988060 8.073814 46 H 4.904934 7.434783 10.098796 3.924125 6.122154 47 H 6.774503 10.870081 14.500126 8.468472 9.802321 48 H 7.116491 9.901235 12.364630 6.202810 8.290147 6 7 8 9 10 6 N 0.000000 7 N 5.225626 0.000000 8 N 7.050566 2.253753 0.000000 9 N 7.614917 10.961670 13.053406 0.000000 10 C 3.213017 2.969890 4.411978 10.375393 0.000000 11 C 2.488334 4.469043 5.834452 10.047120 1.555562 12 C 3.591863 2.427778 3.601611 10.461411 1.547727 13 C 4.647754 3.294026 4.151071 11.798182 1.531823 14 C 2.992563 5.403210 6.895971 10.063237 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534488 16 C 5.514889 4.082820 4.243679 12.912062 2.561590 17 C 5.450029 3.618736 4.525153 12.160168 2.551340 18 C 1.380664 6.099190 7.854028 6.862615 4.405225 19 C 6.840254 4.972891 4.702946 14.201797 3.854640 20 C 6.787293 4.587617 4.959587 13.510377 3.842477 21 C 6.102291 2.198889 1.322884 12.519934 3.526185 22 C 2.315815 6.493649 7.949222 7.761744 4.760267 23 C 7.360932 5.157851 5.022041 14.446035 4.320756 24 C 2.460670 6.876064 8.793001 5.387730 5.527264 25 C 6.533006 1.321992 1.355537 12.114304 4.072710 26 C 3.739886 8.073955 9.903749 4.831544 6.815696 27 C 2.842168 6.700550 8.798354 4.832249 5.589732 28 C 4.878114 8.966689 10.885128 3.509109 7.921715 29 C 4.226463 7.748140 9.886524 3.508771 6.890828 30 C 5.071104 8.820024 10.876334 2.595985 7.953027 31 C 6.475042 9.979719 12.061793 1.158054 9.283234 32 H 3.328725 4.933639 5.913542 10.941379 2.140798 33 H 3.036084 2.721163 4.204821 9.491002 2.159728 34 H 3.997850 3.302552 3.914442 11.069098 2.200615 35 H 2.752182 5.337382 7.093705 9.272764 2.809999 36 H 4.032609 5.492253 6.787100 11.025757 2.769230 37 H 3.215114 6.409206 7.848721 10.085244 3.494362 38 H 3.798609 2.054950 4.152477 9.742897 1.936758 39 H 5.212531 3.575638 4.906677 11.446102 2.725144 40 H 7.583318 5.776817 5.185206 15.052506 4.715148 41 H 7.523224 5.201952 5.603923 13.908993 4.717967 42 H 6.402010 3.226326 2.155210 13.075783 3.916645 43 H 3.358726 7.324274 8.676915 7.724878 5.770726 44 H 7.266052 2.101914 2.151016 12.363404 4.910841 45 H 4.092517 8.464636 10.136562 5.635982 7.100460 46 H 2.469938 5.935484 8.095148 5.651433 4.806770 47 H 5.842845 9.923506 11.779817 3.488964 8.902728 48 H 4.861749 7.896811 10.098052 3.487766 7.225405 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840428 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425499 5.880542 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853836 5.829521 20 C 4.723228 4.816231 2.436807 4.643015 6.145021 21 C 4.797926 2.527923 3.431176 6.002909 5.394145 22 C 3.914102 4.506456 6.162373 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512798 24 C 4.940130 5.573232 7.019833 5.312444 3.585360 25 C 5.598244 3.473894 4.010405 6.515988 6.180260 26 C 6.159322 6.718560 8.317246 6.569397 4.720259 27 C 5.225439 5.825474 7.025053 5.364895 4.127874 28 C 7.354483 7.858223 9.422655 7.643685 5.971463 29 C 6.588830 7.107242 8.299312 6.631951 5.513516 30 C 7.537653 8.026578 9.413856 7.669597 6.301485 31 C 8.921572 9.364578 10.722447 8.981607 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189938 2.642582 34 H 2.721695 1.089874 2.897556 4.203640 3.033778 35 H 2.160619 4.172501 3.509749 1.090490 2.738069 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766533 3.750312 39 H 3.735347 3.917146 2.133605 3.577869 4.908518 40 H 5.159343 5.044443 3.426075 5.645404 6.479984 41 H 5.604231 5.735566 3.423561 5.339519 6.999165 42 H 4.942067 2.860788 3.752210 6.229836 5.529019 43 H 4.948850 5.364160 7.159072 5.825737 3.494277 44 H 6.457698 4.456991 4.797616 7.243171 7.037810 45 H 6.334152 6.888518 8.583726 6.863439 4.839114 46 H 4.581206 5.216540 6.173959 4.623396 3.728225 47 H 8.291623 8.766175 10.410438 8.612427 6.866408 48 H 7.060610 7.544450 8.550615 6.972590 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402347 4.185103 6.870470 4.129382 4.804881 22 C 6.652446 7.247173 1.368381 8.008084 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745840 1.475048 9.258360 9.116999 25 C 4.534501 4.153211 7.384876 5.130986 4.785571 26 C 9.126028 9.106640 2.508039 10.487488 10.473718 27 C 8.099620 7.516345 2.484433 9.395692 8.888628 28 C 10.322060 10.101084 3.778904 11.674916 11.479506 29 C 9.423133 8.687898 3.763851 10.700841 10.047466 30 C 10.454445 9.913561 4.266655 11.771163 11.286220 31 C 11.808450 11.139270 5.704570 13.109709 12.500544 32 H 2.766011 3.846959 4.314983 3.986054 4.811901 33 H 4.123140 4.470986 3.660366 5.449164 5.722577 34 H 2.941983 4.210032 4.681548 4.229803 5.209820 35 H 4.551002 3.774218 4.071747 5.567073 4.933134 36 H 3.380584 2.959061 5.335419 4.155644 3.803338 37 H 4.574048 4.589827 4.289927 5.531755 5.540669 38 H 3.962583 2.851111 4.918157 5.012434 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335826 4.693595 7.095680 3.997773 5.204831 43 H 7.568033 8.282264 2.213721 8.915175 9.545098 44 H 5.408741 4.672483 8.125408 5.877648 5.188097 45 H 9.249419 9.498271 2.735432 10.614261 10.840255 46 H 7.331016 6.551317 2.673530 8.582145 7.912584 47 H 11.258041 11.134461 4.655150 12.619847 12.511580 48 H 9.762339 8.771802 4.633909 10.984345 10.096428 21 22 23 24 25 21 C 0.000000 22 C 6.838249 0.000000 23 C 4.756484 8.826323 0.000000 24 C 7.935183 2.536641 9.768461 0.000000 25 C 2.091578 7.702574 5.217706 8.163420 0.000000 26 C 9.018976 3.022464 11.072260 1.401382 9.328813 27 C 8.101108 3.766791 9.714266 1.400870 7.981292 28 C 10.095417 4.404270 12.175058 2.421976 10.203115 29 C 9.282000 4.948104 10.949103 2.422059 8.982841 30 C 10.213328 5.202950 12.118632 2.791745 10.045075 31 C 11.475730 6.616684 13.395647 4.229676 11.164108 32 H 4.769702 4.230426 4.838898 5.697233 5.924830 33 H 3.245652 3.817526 6.102002 4.693261 3.888716 34 H 2.642699 4.445465 5.187964 5.972839 4.134719 35 H 6.321394 4.870229 5.693609 4.863815 6.510945 36 H 5.984401 5.798425 4.302190 6.375509 6.461834 37 H 6.875089 4.677659 5.930527 5.330742 7.535810 38 H 3.770804 5.622415 5.056710 5.623463 3.250874 39 H 4.680247 7.217225 3.372224 7.354260 4.237610 40 H 4.581646 8.524824 2.163075 9.987066 5.829760 41 H 5.641574 9.388893 2.141564 9.781130 5.299658 42 H 1.081186 6.862538 4.882252 8.274457 3.152496 43 H 7.558060 1.079927 9.796977 2.941672 8.488659 44 H 3.135929 8.551846 5.751155 8.775393 1.080509 45 H 9.163420 2.726815 11.317342 2.162018 9.695156 46 H 7.455821 4.031222 8.803504 2.146726 7.219631 47 H 10.969805 5.068018 13.169678 3.406306 11.139825 48 H 9.611253 5.890359 11.100866 3.406729 9.087131 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805461 6.152689 8.075676 7.531710 8.391817 33 H 5.793290 4.972683 6.892860 6.217042 7.073939 34 H 7.003631 6.440595 8.236089 7.761904 8.569088 35 H 6.184216 4.662877 7.124705 5.846253 6.978729 36 H 7.651214 6.349748 8.708944 7.585332 8.679110 37 H 6.461378 5.534642 7.555038 6.775397 7.690695 38 H 6.962336 5.267830 7.825242 6.357858 7.561291 39 H 8.745061 6.945645 9.631576 8.025270 9.311011 40 H 11.157983 10.231103 12.393776 11.563087 12.578295 41 H 11.162395 9.422329 12.094471 10.502114 11.793591 42 H 9.288493 8.601709 10.444535 9.837279 10.692736 43 H 2.915983 4.304278 4.246655 5.302431 5.276817 44 H 9.947509 8.449274 10.721004 9.341887 10.443039 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399599 3.328943 0.000000 34 H 9.947798 2.561956 1.782522 0.000000 35 H 8.227311 3.061646 4.270106 4.699878 0.000000 36 H 9.963703 2.502274 4.748160 4.521659 1.777465 37 H 9.003295 2.488041 4.909277 4.831444 1.774747 38 H 8.741807 4.038729 2.568322 3.507204 3.450933 39 H 10.468003 4.301447 4.513824 4.670691 3.444673 40 H 13.943334 4.520774 6.127508 4.696194 6.453142 41 H 12.943789 5.786139 6.577152 6.217228 5.484376 42 H 12.001826 4.678403 3.636344 2.534594 6.707239 43 H 6.618865 5.166485 4.632388 5.207305 5.932828 44 H 11.473975 6.864976 4.778355 5.186518 7.124873 45 H 4.587331 6.825703 5.997538 7.007517 6.639620 46 H 4.600626 5.592886 4.469281 5.940809 3.822524 47 H 2.674411 8.950982 7.787442 9.076080 8.139416 48 H 2.673186 8.068176 6.702804 8.301824 6.074628 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801384 0.000000 39 H 3.096282 4.633119 2.389499 0.000000 40 H 4.974714 6.200473 5.988231 4.955803 0.000000 41 H 4.460772 6.230383 4.724364 2.501723 4.297704 42 H 6.205030 6.991426 4.582134 5.346075 4.212815 43 H 6.842647 5.654766 6.600756 8.272184 9.365793 44 H 7.148664 8.296916 3.767893 4.598413 6.605085 45 H 7.950887 6.661099 7.482280 9.248854 11.196945 46 H 5.533770 4.945406 4.346666 5.923809 9.469179 47 H 9.689181 8.460535 8.859456 10.691159 13.301589 48 H 7.840878 7.199145 6.450460 8.003913 11.903137 41 42 43 44 45 41 H 0.000000 42 H 6.127694 0.000000 43 H 10.431290 7.513838 0.000000 44 H 5.502435 4.168940 9.341242 0.000000 45 H 11.600563 9.311198 2.266892 10.393158 0.000000 46 H 8.400481 8.023753 4.774186 7.655985 4.295453 47 H 13.147591 11.272136 4.702553 11.668219 2.461196 48 H 10.446482 10.257014 6.322314 9.331692 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305879181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2620 2186. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2631 2174. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000778 -0.000003152 -0.000002011 2 9 0.000000513 -0.000002423 -0.000000143 3 9 -0.000000343 0.000001272 0.000000651 4 8 -0.000000315 0.000001431 0.000000670 5 7 0.000000080 -0.000001148 0.000003109 6 7 0.000000215 -0.000000156 -0.000001545 7 7 -0.000000309 0.000000232 0.000004103 8 7 -0.000000151 -0.000001210 0.000005300 9 7 -0.000000472 0.000002752 -0.000001168 10 6 -0.000000076 0.000000012 0.000000276 11 6 0.000000183 -0.000000421 -0.000001565 12 6 0.000000195 -0.000001377 0.000001488 13 6 -0.000000140 0.000000318 0.000000367 14 6 -0.000000051 0.000001013 -0.000002729 15 6 0.000000243 -0.000001131 -0.000001621 16 6 0.000000216 -0.000000860 0.000000134 17 6 -0.000000403 0.000001920 0.000000742 18 6 0.000000435 -0.000001114 -0.000001644 19 6 0.000000127 -0.000000612 0.000000282 20 6 -0.000000514 0.000002264 0.000000759 21 6 0.000000257 -0.000002047 0.000003860 22 6 0.000000695 -0.000002757 -0.000002036 23 6 -0.000000231 0.000000985 0.000000590 24 6 0.000000119 -0.000000319 -0.000001611 25 6 -0.000000307 0.000000093 0.000005239 26 6 0.000000339 -0.000001092 -0.000002034 27 6 -0.000000190 0.000001291 -0.000001075 28 6 0.000000185 -0.000000313 -0.000001944 29 6 -0.000000349 0.000002075 -0.000000947 30 6 -0.000000128 0.000001291 -0.000001399 31 6 -0.000000475 0.000002063 -0.000001199 32 1 0.000000415 -0.000001427 -0.000001906 33 1 0.000000198 -0.000001443 0.000001598 34 1 0.000000478 -0.000002587 0.000001037 35 1 -0.000000267 0.000002007 -0.000002407 36 1 -0.000000144 0.000001479 -0.000002688 37 1 0.000000110 0.000000655 -0.000004026 38 1 -0.000000432 0.000001535 0.000001879 39 1 -0.000000672 0.000002912 0.000000842 40 1 0.000000323 -0.000001604 0.000000102 41 1 -0.000000791 0.000003488 0.000001015 42 1 0.000000420 -0.000003154 0.000003485 43 1 0.000000896 -0.000003744 -0.000002093 44 1 -0.000000612 0.000001049 0.000006239 45 1 0.000000646 -0.000002362 -0.000002425 46 1 -0.000000347 0.000001934 -0.000000777 47 1 0.000000329 -0.000000971 -0.000002209 48 1 -0.000000675 0.000003349 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000039 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 117 DE= 3.18D-12 DEPred=-4.80D-12 R=-6.64D-01 Trust test=-6.64D-01 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.21984379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48574 0.51426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 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0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.163525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758164 -1.550209 2.613115 2 9 0 -3.555640 -0.925045 1.740164 3 9 0 -6.938565 -0.986907 -1.491870 4 8 0 -0.783423 0.307273 -1.221402 5 7 0 -2.204358 2.004704 0.784770 6 7 0 1.569344 -1.036719 0.238612 7 7 0 -1.995102 2.742738 -0.324957 8 7 0 -3.830430 3.466174 0.764819 9 7 0 8.697226 0.779568 -1.731507 10 6 0 -1.506736 -0.179291 -0.116400 11 6 0 -0.867492 -1.537579 0.291271 12 6 0 -1.388223 0.834178 1.047342 13 6 0 -2.976244 -0.397455 -0.489804 14 6 0 -0.783596 -2.491040 -0.903341 15 6 0 0.498883 -1.349168 0.899724 16 6 0 -3.934663 -0.764741 0.452952 17 6 0 -3.420151 -0.237146 -1.803062 18 6 0 2.669325 -0.932461 1.066504 19 6 0 -5.270033 -0.968940 0.152494 20 6 0 -4.751853 -0.433002 -2.158329 21 6 0 -3.307309 2.438473 1.413045 22 6 0 2.416523 -1.173435 2.389564 23 6 0 -5.651661 -0.795635 -1.169321 24 6 0 3.974134 -0.574148 0.479262 25 6 0 -2.994021 3.608050 -0.292429 26 6 0 5.158286 -0.666308 1.223010 27 6 0 4.034621 -0.132250 -0.848709 28 6 0 6.375595 -0.316993 0.660444 29 6 0 5.247468 0.218075 -1.422677 30 6 0 6.421308 0.127363 -0.666629 31 6 0 7.681997 0.488616 -1.256377 32 1 0 -1.519270 -1.969126 1.058057 33 1 0 -0.343974 1.144551 1.132540 34 1 0 -1.719497 0.407377 1.993875 35 1 0 -0.125533 -2.073284 -1.665970 36 1 0 -1.773747 -2.651117 -1.335999 37 1 0 -0.383476 -3.455181 -0.582663 38 1 0 -1.026869 1.242014 -1.341411 39 1 0 -2.694945 0.040086 -2.559031 40 1 0 -5.980308 -1.249787 0.919849 41 1 0 -5.093310 -0.309574 -3.178870 42 1 0 -3.675441 1.985376 2.323069 43 1 0 3.095863 -1.143130 3.228504 44 1 0 -3.115511 4.364832 -1.054020 45 1 0 5.135505 -1.024599 2.246359 46 1 0 3.117827 -0.065069 -1.422319 47 1 0 7.289742 -0.391515 1.238414 48 1 0 5.291170 0.562222 -2.449881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445422 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531032 4.239654 6.295540 0.000000 5 N 4.975619 3.364843 6.045290 2.987482 0.000000 6 N 2.561240 5.341591 8.682255 3.077900 4.877435 7 N 5.885757 4.489169 6.301568 2.864134 1.349064 8 N 7.045246 4.506619 5.880738 4.817466 2.186414 9 N 9.345176 12.848771 15.737084 9.506102 11.255094 10 C 3.802557 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114583 6.351437 2.387200 3.818182 12 C 3.569863 2.876207 6.369478 2.406368 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826785 14 C 3.953182 4.138198 6.363366 2.816331 5.007993 15 C 1.744521 4.162377 7.820907 2.981155 4.309197 16 C 5.225504 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611927 3.610847 2.754461 3.633307 18 C 2.534987 6.261315 9.942826 4.323532 5.697289 19 C 6.536947 2.337041 2.342702 4.862712 4.317486 20 C 7.373948 4.107466 2.352166 4.144186 4.592817 21 C 5.820466 3.388500 5.775619 4.225200 1.341412 22 C 1.715253 6.012500 10.130054 5.046903 5.833393 23 C 7.480780 3.588196 1.340426 4.991879 4.852243 24 C 3.981016 7.642676 11.096969 5.128695 6.702058 25 C 7.009188 4.999580 6.173468 4.079811 2.086778 26 C 4.698378 8.733093 12.401901 6.498224 7.844418 27 C 4.972927 8.058712 11.025194 4.852384 6.794091 28 C 6.073655 10.008244 13.503632 7.428499 8.889394 29 C 6.290334 9.423641 12.245659 6.034909 7.974621 30 C 6.755899 10.316962 13.431635 7.228298 8.946121 31 C 8.189582 11.715895 14.696716 8.467435 10.208076 32 H 2.789337 2.387923 6.069237 3.304451 4.041702 33 H 3.266274 3.868751 7.410753 2.536767 2.078903 34 H 3.217826 2.282792 6.429083 3.350262 2.061184 35 H 4.400579 4.968484 6.901299 2.509485 5.192073 36 H 4.818513 3.951866 5.428557 3.121850 5.134175 37 H 3.891690 4.675440 7.063160 3.837187 5.915727 38 H 5.159567 4.537282 6.319721 0.973349 2.547316 39 H 6.419041 4.489471 4.494647 2.348309 3.909143 40 H 6.954452 2.580191 2.608400 5.832409 4.986758 41 H 8.326224 5.190388 2.590311 4.773605 5.423317 42 H 5.678146 2.970636 5.834055 4.872685 2.128573 43 H 2.451378 6.819473 11.090360 6.078996 6.631217 44 H 7.964983 5.998665 6.591552 4.682994 3.127547 45 H 4.424013 8.706443 12.639578 6.988058 8.073816 46 H 4.904934 7.434785 10.098794 3.924126 6.122161 47 H 6.774503 10.870084 14.500126 8.468470 9.802326 48 H 7.116491 9.901237 12.364627 6.202810 8.290155 6 7 8 9 10 6 N 0.000000 7 N 5.225627 0.000000 8 N 7.050568 2.253753 0.000000 9 N 7.614917 10.961673 13.053416 0.000000 10 C 3.213018 2.969891 4.411975 10.375394 0.000000 11 C 2.488334 4.469043 5.834449 10.047120 1.555562 12 C 3.591866 2.427778 3.601611 10.461417 1.547727 13 C 4.647754 3.294028 4.151065 11.798182 1.531823 14 C 2.992562 5.403212 6.895967 10.063235 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534488 16 C 5.514890 4.082823 4.243674 12.912063 2.561590 17 C 5.450028 3.618738 4.525144 12.160166 2.551340 18 C 1.380664 6.099191 7.854032 6.862615 4.405226 19 C 6.840254 4.972894 4.702939 14.201797 3.854640 20 C 6.787292 4.587620 4.959576 13.510375 3.842477 21 C 6.102294 2.198889 1.322884 12.519945 3.526182 22 C 2.315815 6.493648 7.949226 7.761744 4.760267 23 C 7.360932 5.157854 5.022032 14.446033 4.320756 24 C 2.460670 6.876065 8.793007 5.387730 5.527265 25 C 6.533007 1.321992 1.355537 12.114310 4.072709 26 C 3.739886 8.073955 9.903755 4.831544 6.815697 27 C 2.842168 6.700554 8.798361 4.832249 5.589733 28 C 4.878114 8.966690 10.885136 3.509109 7.921716 29 C 4.226463 7.748144 9.886533 3.508771 6.890829 30 C 5.071104 8.820027 10.876343 2.595985 7.953028 31 C 6.475042 9.979722 12.061802 1.158054 9.283235 32 H 3.328725 4.933640 5.913539 10.941379 2.140798 33 H 3.036088 2.721162 4.204822 9.491010 2.159728 34 H 3.997854 3.302552 3.914442 11.069106 2.200615 35 H 2.752182 5.337384 7.093701 9.272763 2.809999 36 H 4.032609 5.492256 6.787093 11.025756 2.769230 37 H 3.215113 6.409208 7.848717 10.085240 3.494362 38 H 3.798608 2.054951 4.152475 9.742898 1.936758 39 H 5.212530 3.575639 4.906668 11.446099 2.725144 40 H 7.583319 5.776821 5.185200 15.052506 4.715148 41 H 7.523223 5.201953 5.603911 13.908989 4.717967 42 H 6.402014 3.226326 2.155210 13.075796 3.916641 43 H 3.358726 7.324273 8.676921 7.724878 5.770727 44 H 7.266053 2.101914 2.151016 12.363408 4.910840 45 H 4.092517 8.464635 10.136567 5.635982 7.100460 46 H 2.469938 5.935488 8.095155 5.651433 4.806771 47 H 5.842845 9.923507 11.779825 3.488964 8.902728 48 H 4.861748 7.896817 10.098061 3.487766 7.225407 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840425 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425503 5.880542 4.269909 2.216366 19 C 4.441280 4.372692 2.449614 4.853832 5.829521 20 C 4.723229 4.816231 2.436807 4.643014 6.145021 21 C 4.797923 2.527923 3.431170 6.002905 5.394147 22 C 3.914102 4.506458 6.162373 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161706 6.512799 24 C 4.940130 5.573236 7.019833 5.312443 3.585360 25 C 5.598243 3.473894 4.010404 6.515987 6.180260 26 C 6.159323 6.718563 8.317247 6.569397 4.720259 27 C 5.225439 5.825480 7.025053 5.364893 4.127874 28 C 7.354483 7.858228 9.422655 7.643684 5.971463 29 C 6.588830 7.107248 8.299311 6.631949 5.513516 30 C 7.537653 8.026584 9.413856 7.669596 6.301485 31 C 8.921572 9.364583 10.722447 8.981606 7.721615 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189940 2.642583 34 H 2.721695 1.089874 2.897555 4.203640 3.033780 35 H 2.160619 4.172502 3.509746 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750311 39 H 3.735349 3.917145 2.133605 3.577871 4.908518 40 H 5.159343 5.044444 3.426075 5.645400 6.479984 41 H 5.604232 5.735565 3.423561 5.339519 6.999165 42 H 4.942063 2.860787 3.752201 6.229830 5.529021 43 H 4.948850 5.364162 7.159073 5.825736 3.494277 44 H 6.457697 4.456991 4.797615 7.243170 7.037809 45 H 6.334153 6.888520 8.583727 6.863440 4.839114 46 H 4.581205 5.216546 6.173958 4.623394 3.728225 47 H 8.291623 8.766179 10.410439 8.612427 6.866408 48 H 7.060609 7.544456 8.550615 6.972587 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402342 4.185095 6.870476 4.129375 4.804871 22 C 6.652448 7.247173 1.368380 8.008086 8.521572 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745839 1.475048 9.258361 9.116998 25 C 4.534500 4.153207 7.384878 5.130986 4.785567 26 C 9.126029 9.106639 2.508039 10.487489 10.473717 27 C 8.099620 7.516343 2.484433 9.395692 8.888626 28 C 10.322061 10.101082 3.778904 11.674917 11.479505 29 C 9.423134 8.687896 3.763851 10.700841 10.047463 30 C 10.454446 9.913559 4.266655 11.771163 11.286217 31 C 11.808451 11.139268 5.704570 13.109709 12.500541 32 H 2.766012 3.846961 4.314983 3.986055 4.811903 33 H 4.123140 4.470985 3.660370 5.449164 5.722577 34 H 2.941983 4.210031 4.681553 4.229803 5.209819 35 H 4.550998 3.774215 4.071747 5.567069 4.933131 36 H 3.380580 2.959062 5.335419 4.155640 3.803337 37 H 4.574046 4.589828 4.289925 5.531753 5.540669 38 H 3.962583 2.851111 4.918155 5.012435 4.165158 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335817 4.693584 7.095688 3.997761 5.204819 43 H 7.568036 8.282264 2.213721 8.915177 9.545098 44 H 5.408742 4.672481 8.125409 5.877649 5.188095 45 H 9.249421 9.498270 2.735432 10.614263 10.840254 46 H 7.331016 6.551315 2.673530 8.582144 7.912582 47 H 11.258042 11.134460 4.655150 12.619848 12.511578 48 H 9.762339 8.771800 4.633909 10.984344 10.096425 21 22 23 24 25 21 C 0.000000 22 C 6.838254 0.000000 23 C 4.756475 8.826324 0.000000 24 C 7.935190 2.536642 9.768460 0.000000 25 C 2.091578 7.702576 5.217703 8.163423 0.000000 26 C 9.018984 3.022464 11.072260 1.401382 9.328815 27 C 8.101116 3.766791 9.714264 1.400870 7.981297 28 C 10.095426 4.404270 12.175058 2.421976 10.203118 29 C 9.282009 4.948104 10.949101 2.422059 8.982847 30 C 10.213337 5.202950 12.118631 2.791745 10.045080 31 C 11.475740 6.616685 13.395646 4.229676 11.164114 32 H 4.769699 4.230426 4.838900 5.697232 5.924828 33 H 3.245654 3.817527 6.102002 4.693267 3.888716 34 H 2.642700 4.445470 5.187963 5.972845 4.134719 35 H 6.321390 4.870229 5.693605 4.863815 6.510944 36 H 5.984395 5.798425 4.302187 6.375508 6.461832 37 H 6.875086 4.677658 5.930526 5.330740 7.535808 38 H 3.770801 5.622412 5.056711 5.623462 3.250872 39 H 4.680239 7.217225 3.372224 7.354258 4.237605 40 H 4.581641 8.524826 2.163075 9.987067 5.829760 41 H 5.641564 9.388893 2.141564 9.781128 5.299654 42 H 1.081186 6.862546 4.882239 8.274466 3.152496 43 H 7.558067 1.079927 9.796979 2.941672 8.488661 44 H 3.135929 8.551847 5.751154 8.775394 1.080509 45 H 9.163426 2.726815 11.317343 2.162018 9.695157 46 H 7.455829 4.031223 8.803503 2.146726 7.219636 47 H 10.969813 5.068018 13.169678 3.406306 11.139828 48 H 9.611262 5.890359 11.100864 3.406729 9.087137 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805461 6.152688 8.075676 7.531709 8.391817 33 H 5.793294 4.972691 6.892865 6.217050 7.073946 34 H 7.003637 6.440601 8.236095 7.761911 8.569095 35 H 6.184216 4.662875 7.124705 5.846252 6.978729 36 H 7.651214 6.349746 8.708943 7.585331 8.679109 37 H 6.461377 5.534638 7.555036 6.775394 7.690692 38 H 6.962334 5.267831 7.825241 6.357859 7.561291 39 H 8.745059 6.945643 9.631574 8.025267 9.311008 40 H 11.157985 10.231103 12.393777 11.563088 12.578296 41 H 11.162394 9.422326 12.094468 10.502111 11.793587 42 H 9.288503 8.601719 10.444546 9.837290 10.692747 43 H 2.915983 4.304278 4.246655 5.302431 5.276817 44 H 9.947510 8.449278 10.721006 9.341891 10.443043 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399606 3.328942 0.000000 34 H 9.947805 2.561955 1.782523 0.000000 35 H 8.227310 3.061646 4.270109 4.699878 0.000000 36 H 9.963702 2.502274 4.748160 4.521657 1.777465 37 H 9.003292 2.488041 4.909278 4.831444 1.774747 38 H 8.741807 4.038729 2.568321 3.507204 3.450934 39 H 10.468000 4.301450 4.513823 4.670690 3.444672 40 H 13.943335 4.520775 6.127508 4.696194 6.453138 41 H 12.943785 5.786141 6.577152 6.217228 5.484373 42 H 12.001839 4.678398 3.636347 2.534594 6.707234 43 H 6.618866 5.166485 4.632389 5.207309 5.932829 44 H 11.473979 6.864975 4.778355 5.186518 7.124871 45 H 4.587331 6.825703 5.997541 7.007521 6.639621 46 H 4.600625 5.592886 4.469290 5.940815 3.822522 47 H 2.674411 8.950982 7.787446 9.076085 8.139416 48 H 2.673186 8.068176 6.702813 8.301831 6.074626 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964130 4.801385 0.000000 39 H 3.096285 4.633121 2.389500 0.000000 40 H 4.974708 6.200470 5.988232 4.955803 0.000000 41 H 4.460773 6.230383 4.724365 2.501723 4.297704 42 H 6.205020 6.991421 4.582131 5.346066 4.212804 43 H 6.842647 5.654765 6.600754 8.272183 9.365796 44 H 7.148663 8.296915 3.767892 4.598409 6.605086 45 H 7.950887 6.661098 7.482278 9.248852 11.196947 46 H 5.533768 4.945402 4.346668 5.923807 9.469179 47 H 9.689181 8.460534 8.859454 10.691157 13.301591 48 H 7.840876 7.199141 6.450461 8.003910 11.903137 41 42 43 44 45 41 H 0.000000 42 H 6.127681 0.000000 43 H 10.431290 7.513848 0.000000 44 H 5.502431 4.168940 9.341243 0.000000 45 H 11.600561 9.311208 2.266892 10.393158 0.000000 46 H 8.400478 8.023761 4.774186 7.655990 4.295454 47 H 13.147588 11.272148 4.702553 11.668221 2.461196 48 H 10.446477 10.257024 6.322315 9.331697 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306210894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 5.02D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000783 -0.000003149 -0.000002009 2 9 0.000000491 -0.000002401 -0.000000153 3 9 -0.000000351 0.000001279 0.000000660 4 8 -0.000000361 0.000001438 0.000000670 5 7 -0.000000013 -0.000001102 0.000003027 6 7 0.000000190 -0.000000182 -0.000001585 7 7 -0.000000409 0.000000018 0.000004020 8 7 -0.000000105 -0.000001085 0.000005381 9 7 -0.000000440 0.000002783 -0.000001173 10 6 -0.000000047 -0.000000008 0.000000320 11 6 0.000000148 -0.000000420 -0.000001564 12 6 0.000000157 -0.000001336 0.000001485 13 6 -0.000000187 0.000000324 0.000000340 14 6 -0.000000050 0.000001000 -0.000002750 15 6 0.000000275 -0.000001124 -0.000001628 16 6 0.000000257 -0.000000852 0.000000126 17 6 -0.000000375 0.000001913 0.000000791 18 6 0.000000346 -0.000001109 -0.000001647 19 6 0.000000133 -0.000000594 0.000000296 20 6 -0.000000493 0.000002263 0.000000754 21 6 0.000000408 -0.000002114 0.000003960 22 6 0.000000710 -0.000002784 -0.000001961 23 6 -0.000000242 0.000000979 0.000000582 24 6 0.000000131 -0.000000319 -0.000001622 25 6 -0.000000292 0.000000123 0.000005232 26 6 0.000000414 -0.000001123 -0.000002006 27 6 -0.000000199 0.000001322 -0.000001131 28 6 0.000000204 -0.000000287 -0.000002039 29 6 -0.000000245 0.000002096 -0.000000876 30 6 -0.000000059 0.000001318 -0.000001430 31 6 -0.000000645 0.000002000 -0.000001126 32 1 0.000000435 -0.000001426 -0.000001926 33 1 0.000000191 -0.000001439 0.000001601 34 1 0.000000489 -0.000002587 0.000001013 35 1 -0.000000264 0.000002010 -0.000002400 36 1 -0.000000130 0.000001479 -0.000002683 37 1 0.000000114 0.000000657 -0.000004023 38 1 -0.000000423 0.000001530 0.000001872 39 1 -0.000000664 0.000002890 0.000000840 40 1 0.000000317 -0.000001593 0.000000103 41 1 -0.000000798 0.000003477 0.000001009 42 1 0.000000430 -0.000003110 0.000003492 43 1 0.000000902 -0.000003736 -0.000002098 44 1 -0.000000616 0.000001048 0.000006223 45 1 0.000000634 -0.000002384 -0.000002439 46 1 -0.000000369 0.000001942 -0.000000765 47 1 0.000000311 -0.000000984 -0.000002221 48 1 -0.000000691 0.000003362 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001715 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 0.000000060 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= 1.68D-11 DEPred=-3.16D-12 R=-5.32D+00 Trust test=-5.32D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.59666731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 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2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 -0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10044 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 1.05759 D12 3.12688 0.00000 0.00000 0.00002 0.00002 3.12690 D13 1.96656 0.00000 0.00000 0.00004 0.00004 1.96660 D14 -2.23922 0.00000 0.00000 0.00004 0.00004 -2.23918 D15 -0.16991 0.00000 0.00000 0.00004 0.00004 -0.16987 D16 -0.01981 -0.00000 0.00000 0.00000 0.00000 -0.01980 D17 3.12901 0.00000 0.00000 0.00000 0.00000 3.12901 D18 -3.01908 -0.00000 0.00000 -0.00002 -0.00002 -3.01910 D19 0.12974 -0.00000 0.00000 -0.00002 -0.00002 0.12971 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D22 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13489 D24 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D25 3.13233 -0.00000 0.00000 0.00000 0.00000 3.13233 D26 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D27 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92925 0.00000 0.00000 0.00001 0.00001 -0.92923 D31 1.22418 0.00000 0.00000 0.00001 0.00001 1.22420 D32 -3.00951 0.00000 0.00000 0.00001 0.00001 -3.00949 D33 -2.99533 0.00000 0.00000 0.00001 0.00001 -2.99532 D34 -0.84190 0.00000 0.00000 0.00001 0.00001 -0.84189 D35 1.20759 0.00000 0.00000 0.00001 0.00001 1.20760 D36 1.16470 -0.00000 0.00000 0.00001 0.00001 1.16471 D37 -2.96506 0.00000 0.00000 0.00001 0.00001 -2.96505 D38 -0.91556 -0.00000 0.00000 0.00001 0.00001 -0.91555 D39 1.29046 -0.00000 0.00000 0.00000 0.00000 1.29046 D40 -0.78996 0.00000 0.00000 -0.00000 -0.00000 -0.78996 D41 -2.90126 0.00000 0.00000 -0.00000 -0.00000 -2.90126 D42 -2.94496 -0.00000 0.00000 0.00000 0.00000 -2.94496 D43 1.25780 -0.00000 0.00000 -0.00000 -0.00000 1.25780 D44 -0.85350 0.00000 0.00000 0.00000 0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 0.00000 0.00000 -0.83213 D46 -2.91256 0.00000 0.00000 -0.00000 -0.00000 -2.91256 D47 1.25933 0.00000 0.00000 0.00000 0.00000 1.25933 D48 -3.04281 0.00000 0.00000 0.00000 0.00000 -3.04281 D49 0.09997 0.00000 0.00000 0.00001 0.00001 0.09998 D50 1.18203 0.00000 0.00000 0.00000 0.00000 1.18203 D51 -1.95837 0.00000 0.00000 0.00001 0.00001 -1.95837 D52 -0.93679 0.00000 0.00000 0.00000 0.00000 -0.93679 D53 2.20599 0.00000 0.00000 0.00001 0.00001 2.20600 D54 1.10601 -0.00000 0.00000 0.00000 0.00000 1.10602 D55 -0.99515 -0.00000 0.00000 0.00000 0.00000 -0.99515 D56 -3.08743 -0.00000 0.00000 0.00000 0.00000 -3.08742 D57 -1.06322 0.00000 0.00000 0.00000 0.00000 -1.06321 D58 3.11880 0.00000 0.00000 0.00000 0.00000 3.11881 D59 1.02653 0.00000 0.00000 0.00000 0.00000 1.02653 D60 -3.12899 0.00000 0.00000 0.00001 0.00001 -3.12899 D61 1.05303 0.00000 0.00000 0.00001 0.00001 1.05304 D62 -1.03924 0.00000 0.00000 0.00000 0.00000 -1.03924 D63 1.86191 -0.00000 0.00000 0.00000 0.00000 1.86191 D64 -1.28312 0.00000 0.00000 0.00000 0.00000 -1.28312 D65 -2.25654 0.00000 0.00000 0.00000 0.00000 -2.25654 D66 0.88161 0.00000 0.00000 0.00001 0.00001 0.88162 D67 -0.17298 0.00000 0.00000 0.00000 0.00000 -0.17298 D68 2.96517 0.00000 0.00000 0.00001 0.00001 2.96518 D69 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14040 D71 -3.13515 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D72 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D73 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14050 D74 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D77 3.13594 -0.00000 0.00000 0.00000 0.00000 3.13594 D78 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13698 0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D86 -3.12666 0.00000 0.00000 -0.00000 -0.00000 -3.12666 D87 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95724 -0.00000 0.00000 -0.00001 -0.00001 -2.95725 D90 0.18442 -0.00000 0.00000 -0.00001 -0.00001 0.18441 D91 0.19248 -0.00000 0.00000 -0.00001 -0.00001 0.19247 D92 -2.94905 0.00000 0.00000 -0.00001 -0.00001 -2.94905 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14105 D94 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02103 0.00000 0.00000 0.00000 0.00000 0.02103 D103 0.00803 0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 -0.00000 -0.00000 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.173855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758153 -1.550231 2.613102 2 9 0 -3.555633 -0.925032 1.740168 3 9 0 -6.938580 -0.986902 -1.491841 4 8 0 -0.783433 0.307257 -1.221426 5 7 0 -2.204342 2.004700 0.784754 6 7 0 1.569340 -1.036727 0.238604 7 7 0 -1.995107 2.742719 -0.324986 8 7 0 -3.830380 3.466208 0.764849 9 7 0 8.697221 0.779604 -1.731476 10 6 0 -1.506737 -0.179302 -0.116417 11 6 0 -0.867496 -1.537591 0.291253 12 6 0 -1.388210 0.834170 1.047321 13 6 0 -2.976250 -0.397461 -0.489808 14 6 0 -0.783597 -2.491049 -0.903360 15 6 0 0.498878 -1.349182 0.899711 16 6 0 -3.934664 -0.764734 0.452958 17 6 0 -3.420165 -0.237161 -1.803064 18 6 0 2.669318 -0.932469 1.066500 19 6 0 -5.270036 -0.968929 0.152510 20 6 0 -4.751870 -0.433014 -2.158320 21 6 0 -3.307259 2.438501 1.413066 22 6 0 2.416513 -1.173452 2.389558 23 6 0 -5.651674 -0.795634 -1.169303 24 6 0 3.974128 -0.574149 0.479265 25 6 0 -2.994006 3.608054 -0.292430 26 6 0 5.158276 -0.666296 1.223020 27 6 0 4.034619 -0.132254 -0.848706 28 6 0 6.375585 -0.316972 0.660462 29 6 0 5.247468 0.218080 -1.422668 30 6 0 6.421303 0.127381 -0.666612 31 6 0 7.681993 0.488644 -1.256353 32 1 0 -1.519276 -1.969139 1.058038 33 1 0 -0.343959 1.144538 1.132509 34 1 0 -1.719478 0.407373 1.993857 35 1 0 -0.125528 -2.073295 -1.665984 36 1 0 -1.773747 -2.651121 -1.336024 37 1 0 -0.383483 -3.455193 -0.582681 38 1 0 -1.026880 1.241997 -1.341438 39 1 0 -2.694962 0.040060 -2.559039 40 1 0 -5.980307 -1.249767 0.919873 41 1 0 -5.093334 -0.309592 -3.178860 42 1 0 -3.675370 1.985420 2.323107 43 1 0 3.095850 -1.143149 3.228501 44 1 0 -3.115506 4.364832 -1.054024 45 1 0 5.135491 -1.024584 2.246371 46 1 0 3.117829 -0.065082 -1.422323 47 1 0 7.289729 -0.391484 1.238438 48 1 0 5.291173 0.562224 -2.449873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445407 0.000000 3 F 8.741144 4.679107 0.000000 4 O 4.531043 4.239654 6.295539 0.000000 5 N 4.975617 3.364837 6.045294 2.987483 0.000000 6 N 2.561240 5.341585 8.682260 3.077909 4.877421 7 N 5.885764 4.489153 6.301551 2.864129 1.349064 8 N 7.045235 4.506631 5.880795 4.817484 2.186413 9 N 9.345175 12.848757 15.737098 9.506107 11.255059 10 C 3.802558 2.863738 5.661177 1.407464 2.463458 11 C 2.834409 3.114589 6.351437 2.387201 3.818183 12 C 3.569862 2.876205 6.369479 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826787 14 C 3.953180 4.138216 6.363379 2.816324 5.007994 15 C 1.744520 4.162371 7.820905 2.981163 4.309192 16 C 5.225491 1.351396 3.585403 3.725987 3.282357 17 C 6.219728 3.611926 3.610847 2.754460 3.633313 18 C 2.534987 6.261302 9.942826 4.323542 5.697272 19 C 6.536933 2.337041 2.342702 4.862711 4.317485 20 C 7.373941 4.107466 2.352166 4.144185 4.592824 21 C 5.820450 3.388515 5.775670 4.225216 1.341411 22 C 1.715253 6.012483 10.130046 5.046916 5.833382 23 C 7.480768 3.588196 1.340427 4.991878 4.852247 24 C 3.981016 7.642663 11.096974 5.128704 6.702035 25 C 7.009188 4.999575 6.173482 4.079820 2.086777 26 C 4.698377 8.733075 12.401903 6.498233 7.844389 27 C 4.972927 8.058703 11.025206 4.852393 6.794071 28 C 6.073654 10.008227 13.503637 7.428506 8.889362 29 C 6.290334 9.423631 12.245674 6.034916 7.974597 30 C 6.755899 10.316948 13.431646 7.228305 8.946091 31 C 8.189581 11.715880 14.696729 8.467441 10.208044 32 H 2.789335 2.387930 6.069228 3.304451 4.041706 33 H 3.266281 3.868749 7.410755 2.536767 2.078903 34 H 3.217815 2.282790 6.429085 3.350261 2.061183 35 H 4.400575 4.968501 6.901322 2.509481 5.192073 36 H 4.818513 3.951893 5.428573 3.121835 5.134178 37 H 3.891688 4.675455 7.063167 3.837184 5.915728 38 H 5.159580 4.537279 6.319717 0.973349 2.547317 39 H 6.419040 4.489470 4.494648 2.348307 3.909152 40 H 6.954434 2.580190 2.608400 5.832408 4.986755 41 H 8.326218 5.190388 2.590311 4.773604 5.423325 42 H 5.678121 2.970671 5.834130 4.872704 2.128573 43 H 2.451379 6.819453 11.090348 6.079010 6.631205 44 H 7.964987 5.998656 6.591558 4.683002 3.127547 45 H 4.424012 8.706423 12.639575 6.988067 8.073787 46 H 4.904935 7.434780 10.098809 3.924135 6.122147 47 H 6.774502 10.870064 14.500129 8.468478 9.802291 48 H 7.116491 9.901230 12.364647 6.202816 8.290133 6 7 8 9 10 6 N 0.000000 7 N 5.225623 0.000000 8 N 7.050556 2.253753 0.000000 9 N 7.614917 10.961657 13.053363 0.000000 10 C 3.213016 2.969884 4.411994 10.375389 0.000000 11 C 2.488334 4.469039 5.834465 10.047121 1.555562 12 C 3.591850 2.427778 3.601612 10.461387 1.547727 13 C 4.647756 3.294015 4.151101 11.798184 1.531823 14 C 2.992566 5.403203 6.895993 10.063244 2.546839 15 C 1.296372 4.946059 6.476777 8.869482 2.534488 16 C 5.514888 4.082806 4.243704 12.912059 2.561591 17 C 5.450034 3.618728 4.525196 12.160180 2.551339 18 C 1.380664 6.099189 7.854008 6.862615 4.405224 19 C 6.840255 4.972876 4.702979 14.201798 3.854640 20 C 6.787298 4.587607 4.959637 13.510393 3.842477 21 C 6.102278 2.198889 1.322885 12.519889 3.526200 22 C 2.315815 6.493654 7.949201 7.761743 4.760267 23 C 7.360935 5.157837 5.022086 14.446044 4.320756 24 C 2.460670 6.876060 8.792974 5.387730 5.527262 25 C 6.533003 1.321992 1.355537 12.114280 4.072716 26 C 3.739887 8.073946 9.903709 4.831543 6.815692 27 C 2.842168 6.700549 8.798336 4.832249 5.589731 28 C 4.878115 8.966678 10.885085 3.509108 7.921711 29 C 4.226463 7.748135 9.886500 3.508771 6.890827 30 C 5.071105 8.820015 10.876298 2.595985 7.953024 31 C 6.475042 9.979708 12.061753 1.158054 9.283230 32 H 3.328726 4.933637 5.913557 10.941380 2.140798 33 H 3.036067 2.721169 4.204814 9.490971 2.159727 34 H 3.997832 3.302551 3.914440 11.069069 2.200614 35 H 2.752182 5.337376 7.093727 9.272768 2.810001 36 H 4.032611 5.492241 6.787130 11.025763 2.769229 37 H 3.215121 6.409200 7.848741 10.085258 3.494362 38 H 3.798615 2.054947 4.152490 9.742899 1.936758 39 H 5.212538 3.575634 4.906720 11.446119 2.725143 40 H 7.583317 5.776802 5.185233 15.052503 4.715148 41 H 7.523232 5.201943 5.603977 13.909015 4.717967 42 H 6.401993 3.226326 2.155210 13.075728 3.916665 43 H 3.358726 7.324280 8.676890 7.724877 5.770726 44 H 7.266052 2.101914 2.151016 12.363386 4.910845 45 H 4.092518 8.464625 10.136517 5.635981 7.100455 46 H 2.469937 5.935487 8.095143 5.651433 4.806771 47 H 5.842846 9.923493 11.779767 3.488964 8.902723 48 H 4.861748 7.896809 10.098034 3.487766 7.225404 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902281 3.059716 0.000000 15 C 1.507547 2.889622 3.861742 2.489914 0.000000 16 C 3.167171 3.064995 1.393648 3.840441 4.494159 17 C 3.548718 3.660777 1.395492 3.583430 4.888812 18 C 3.670999 4.425485 5.880542 4.269912 2.216366 19 C 4.441282 4.372692 2.449614 4.853849 5.829518 20 C 4.723226 4.816233 2.436806 4.643019 6.145021 21 C 4.797938 2.527923 3.431206 6.002929 5.394140 22 C 3.914102 4.506447 6.162370 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161718 6.512797 24 C 4.940130 5.573214 7.019834 5.312448 3.585361 25 C 5.598249 3.473895 4.010415 6.515997 6.180261 26 C 6.159324 6.718538 8.317245 6.569405 4.720260 27 C 5.225439 5.825459 7.025057 5.364896 4.127874 28 C 7.354485 7.858200 9.422654 7.643693 5.971464 29 C 6.588831 7.107224 8.299316 6.631954 5.513516 30 C 7.537654 8.026556 9.413858 7.669603 6.301486 31 C 8.921573 9.364554 10.722449 8.981614 7.721616 32 H 1.094993 2.806392 2.643628 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189934 2.642576 34 H 2.721694 1.089874 2.897555 4.203640 3.033767 35 H 2.160619 4.172498 3.509761 1.090490 2.738068 36 H 2.170086 4.239838 2.690926 1.092345 3.443600 37 H 2.162228 4.697342 4.010086 1.092016 2.722376 38 H 3.227567 2.450112 2.685729 3.766528 3.750319 39 H 3.735343 3.917148 2.133604 3.577864 4.908520 40 H 5.159345 5.044442 3.426075 5.645419 6.479980 41 H 5.604228 5.735568 3.423560 5.339521 6.999166 42 H 4.942083 2.860788 3.752250 6.229865 5.529012 43 H 4.948850 5.364152 7.159069 5.825737 3.494277 44 H 6.457702 4.456991 4.797621 7.243177 7.037813 45 H 6.334155 6.888495 8.583723 6.863449 4.839115 46 H 4.581205 5.216529 6.173966 4.623393 3.728224 47 H 8.291625 8.766149 10.410437 8.612437 6.866409 48 H 7.060609 7.544433 8.550622 6.972591 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634542 6.767544 0.000000 19 C 1.383902 2.789585 7.991875 0.000000 20 C 2.756200 1.392122 8.106970 2.428094 0.000000 21 C 3.402376 4.185141 6.870445 4.129416 4.804924 22 C 6.652437 7.247174 1.368381 8.008074 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911132 7.745847 1.475048 9.258358 9.117007 25 C 4.534503 4.153229 7.384869 5.130991 4.785590 26 C 9.126020 9.106646 2.508039 10.487482 10.473724 27 C 8.099620 7.516356 2.484433 9.395695 8.888641 28 C 10.322054 10.101091 3.778905 11.674912 11.479515 29 C 9.423133 8.687911 3.763851 10.700845 10.047481 30 C 10.454442 9.913572 4.266656 11.771163 11.286232 31 C 11.808447 11.139281 5.704570 13.109709 12.500558 32 H 2.766010 3.846950 4.314983 3.986051 4.811892 33 H 4.123139 4.470987 3.660349 5.449163 5.722579 34 H 2.941982 4.210033 4.681527 4.229803 5.209821 35 H 4.551017 3.774229 4.071747 5.567091 4.933149 36 H 3.380603 2.959058 5.335421 4.155664 3.803340 37 H 4.574057 4.589826 4.289934 5.531764 5.540669 38 H 3.962580 2.851109 4.918165 5.012430 4.165155 39 H 3.355098 1.083637 6.547202 3.873186 2.148312 40 H 2.153584 3.872220 8.656685 1.082682 3.413417 41 H 3.839241 2.167385 8.869602 3.400585 1.083204 42 H 3.335872 4.693643 7.095647 3.997828 5.204889 43 H 7.568022 8.282265 2.213721 8.915162 9.545095 44 H 5.408740 4.672496 8.125405 5.877647 5.188110 45 H 9.249409 9.498274 2.735432 10.614252 10.840257 46 H 7.331019 6.551331 2.673530 8.582151 7.912599 47 H 11.258032 11.134468 4.655150 12.619841 12.511587 48 H 9.762342 8.771818 4.633909 10.984352 10.096446 21 22 23 24 25 21 C 0.000000 22 C 6.838224 0.000000 23 C 4.756526 8.826317 0.000000 24 C 7.935152 2.536641 9.768464 0.000000 25 C 2.091578 7.702569 5.217717 8.163407 0.000000 26 C 9.018933 3.022463 11.072261 1.401382 9.328792 27 C 8.101084 3.766791 9.714274 1.400870 7.981286 28 C 10.095371 4.404269 12.175061 2.421977 10.203091 29 C 9.281972 4.948104 10.949114 2.422059 8.982831 30 C 10.213288 5.202950 12.118639 2.791746 10.045056 31 C 11.475687 6.616684 13.395656 4.229676 11.164086 32 H 4.769718 4.230426 4.838891 5.697233 5.924835 33 H 3.245643 3.817520 6.102003 4.693238 3.888716 34 H 2.642697 4.445448 5.187964 5.972815 4.134718 35 H 6.321412 4.870227 5.693627 4.863816 6.510955 36 H 5.984430 5.798426 4.302202 6.375512 6.461842 37 H 6.875107 4.677662 5.930532 5.330752 7.535817 38 H 3.770815 5.622426 5.056707 5.623470 3.250882 39 H 4.680283 7.217230 3.372224 7.354271 4.237632 40 H 4.581675 8.524810 2.163075 9.987060 5.829760 41 H 5.641619 9.388894 2.141564 9.781142 5.299681 42 H 1.081185 6.862501 4.882312 8.274416 3.152496 43 H 7.558030 1.079927 9.796970 2.941672 8.488653 44 H 3.135930 8.551846 5.751160 8.775386 1.080509 45 H 9.163372 2.726813 11.317339 2.162018 9.695131 46 H 7.455810 4.031224 8.803516 2.146726 7.219634 47 H 10.969752 5.068016 13.169679 3.406306 11.139796 48 H 9.611230 5.890360 11.100880 3.406728 9.087125 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437930 32 H 6.805463 6.152688 8.075677 7.531710 8.391818 33 H 5.793264 4.972661 6.892831 6.217017 7.073911 34 H 7.003603 6.440574 8.236059 7.761881 8.569061 35 H 6.184220 4.662876 7.124710 5.846254 6.978733 36 H 7.651221 6.349747 8.708951 7.585333 8.679115 37 H 6.461393 5.534647 7.555054 6.775406 7.690708 38 H 6.962340 5.267838 7.825246 6.357864 7.561295 39 H 8.745071 6.945661 9.631588 8.025287 9.311026 40 H 11.157974 10.231103 12.393768 11.563088 12.578291 41 H 11.162406 9.422346 12.094485 10.502135 11.793609 42 H 9.288439 8.601679 10.444477 9.837243 10.692686 43 H 2.915981 4.304278 4.246652 5.302431 5.276816 44 H 9.947494 8.449274 10.720987 9.341883 10.443027 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409381 2.156988 48 H 3.875186 2.150572 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399569 3.328949 0.000000 34 H 9.947769 2.561961 1.782522 0.000000 35 H 8.227315 3.061646 4.270096 4.699875 0.000000 36 H 9.963708 2.502276 4.748156 4.521664 1.777465 37 H 9.003309 2.488040 4.909274 4.831444 1.774748 38 H 8.741810 4.038729 2.568325 3.507205 3.450931 39 H 10.468019 4.301438 4.513825 4.670691 3.444678 40 H 13.943331 4.520773 6.127507 4.696193 6.453161 41 H 12.943809 5.786129 6.577155 6.217230 5.484390 42 H 12.001773 4.678427 3.636331 2.534591 6.707264 43 H 6.618864 5.166484 4.632384 5.207287 5.932826 44 H 11.473959 6.864979 4.778356 5.186517 7.124881 45 H 4.587330 6.825705 5.997512 7.007486 6.639626 46 H 4.600625 5.592885 4.469264 5.940794 3.822519 47 H 2.674411 8.950984 7.787411 9.076047 8.139422 48 H 2.673186 8.068175 6.702780 8.301803 6.074627 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964115 4.801382 0.000000 39 H 3.096266 4.633112 2.389499 0.000000 40 H 4.974738 6.200485 5.988227 4.955803 0.000000 41 H 4.460769 6.230381 4.724363 2.501724 4.297704 42 H 6.205073 6.991451 4.582147 5.346118 4.212866 43 H 6.842648 5.654769 6.600769 8.272189 9.365776 44 H 7.148667 8.296921 3.767899 4.598432 6.605080 45 H 7.950896 6.661116 7.482284 9.248861 11.196932 46 H 5.533765 4.945405 4.346678 5.923826 9.469184 47 H 9.689190 8.460554 8.859458 10.691170 13.301579 48 H 7.840877 7.199151 6.450466 8.003932 11.903141 41 42 43 44 45 41 H 0.000000 42 H 6.127752 0.000000 43 H 10.431290 7.513794 0.000000 44 H 5.502452 4.168940 9.341242 0.000000 45 H 11.600569 9.311138 2.266886 10.393140 0.000000 46 H 8.400500 8.023737 4.774188 7.655994 4.295453 47 H 13.147604 11.272071 4.702550 11.668197 2.461196 48 H 10.446506 10.256984 6.322315 9.331692 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302124980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000002 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2336 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2776 1951. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000878 -0.000003166 -0.000001895 2 9 0.000000624 -0.000002449 -0.000000079 3 9 -0.000000275 0.000001274 0.000000658 4 8 -0.000000141 0.000001366 0.000000673 5 7 0.000000445 -0.000001240 0.000003376 6 7 0.000000062 -0.000000047 -0.000001600 7 7 -0.000000423 0.000000541 0.000004098 8 7 -0.000000032 -0.000001338 0.000005316 9 7 -0.000000584 0.000002715 -0.000001114 10 6 -0.000000243 0.000000119 0.000000138 11 6 0.000000343 -0.000000493 -0.000001577 12 6 0.000000184 -0.000001597 0.000001515 13 6 0.000000091 0.000000306 0.000000549 14 6 -0.000000040 0.000001161 -0.000002627 15 6 0.000000263 -0.000001167 -0.000001727 16 6 0.000000052 -0.000000835 0.000000068 17 6 -0.000000469 0.000001875 0.000000571 18 6 0.000000662 -0.000001217 -0.000001591 19 6 0.000000106 -0.000000624 0.000000271 20 6 -0.000000516 0.000002265 0.000000748 21 6 -0.000000244 -0.000001864 0.000003703 22 6 0.000000518 -0.000002691 -0.000002162 23 6 -0.000000272 0.000000987 0.000000655 24 6 0.000000070 -0.000000298 -0.000001614 25 6 -0.000000293 0.000000051 0.000005074 26 6 0.000000211 -0.000001111 -0.000002066 27 6 -0.000000120 0.000001283 -0.000000975 28 6 0.000000218 -0.000000392 -0.000001821 29 6 -0.000000634 0.000002128 -0.000001138 30 6 -0.000000331 0.000001213 -0.000001240 31 6 -0.000000019 0.000002196 -0.000001406 32 1 0.000000344 -0.000001425 -0.000001847 33 1 0.000000246 -0.000001467 0.000001546 34 1 0.000000498 -0.000002548 0.000001112 35 1 -0.000000280 0.000001977 -0.000002428 36 1 -0.000000177 0.000001483 -0.000002701 37 1 0.000000099 0.000000642 -0.000004022 38 1 -0.000000493 0.000001517 0.000001898 39 1 -0.000000709 0.000002933 0.000000805 40 1 0.000000318 -0.000001595 0.000000078 41 1 -0.000000769 0.000003487 0.000001020 42 1 0.000000501 -0.000003189 0.000003502 43 1 0.000000871 -0.000003764 -0.000002035 44 1 -0.000000616 0.000001035 0.000006282 45 1 0.000000689 -0.000002377 -0.000002421 46 1 -0.000000327 0.000001959 -0.000000799 47 1 0.000000358 -0.000000992 -0.000002195 48 1 -0.000000644 0.000003372 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000067 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= 9.55D-12 DEPred=-2.17D-11 R=-4.39D-01 Trust test=-4.39D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27952 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-7.42578886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11463 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08714 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00612 -0.00000 0.00000 0.00000 0.00000 -0.00611 D4 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D5 -2.90048 -0.00000 0.00000 0.00001 0.00001 -2.90048 D6 -0.82162 -0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30042 -0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02898 -0.00000 0.00000 -0.00003 -0.00003 3.02895 D9 0.01399 -0.00000 0.00000 0.00000 0.00000 0.01399 D10 -1.01982 -0.00000 0.00000 -0.00002 -0.00002 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0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.280641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550220 2.613110 2 9 0 -3.555636 -0.925050 1.740162 3 9 0 -6.938566 -0.986893 -1.491867 4 8 0 -0.783421 0.307277 -1.221400 5 7 0 -2.204353 2.004701 0.784778 6 7 0 1.569344 -1.036721 0.238609 7 7 0 -1.995094 2.742741 -0.324944 8 7 0 -3.830434 3.466162 0.764824 9 7 0 8.697225 0.779573 -1.731505 10 6 0 -1.506734 -0.179291 -0.116401 11 6 0 -0.867493 -1.537581 0.291265 12 6 0 -1.388218 0.834174 1.047345 13 6 0 -2.976243 -0.397451 -0.489805 14 6 0 -0.783598 -2.491037 -0.903350 15 6 0 0.498883 -1.349173 0.899719 16 6 0 -3.934661 -0.764739 0.452951 17 6 0 -3.420151 -0.237136 -1.803061 18 6 0 2.669325 -0.932465 1.066502 19 6 0 -5.270031 -0.968935 0.152495 20 6 0 -4.751855 -0.432988 -2.158327 21 6 0 -3.307311 2.438460 1.413048 22 6 0 2.416522 -1.173445 2.389561 23 6 0 -5.651662 -0.795624 -1.169319 24 6 0 3.974133 -0.574150 0.479261 25 6 0 -2.994020 3.608046 -0.292420 26 6 0 5.158280 -0.666268 1.223022 27 6 0 4.034625 -0.132291 -0.848722 28 6 0 6.375588 -0.316952 0.660457 29 6 0 5.247473 0.218035 -1.422691 30 6 0 6.421307 0.127364 -0.666629 31 6 0 7.681996 0.488618 -1.256377 32 1 0 -1.519272 -1.969130 1.058050 33 1 0 -0.343969 1.144545 1.132541 34 1 0 -1.719490 0.407370 1.993877 35 1 0 -0.125535 -2.073279 -1.665978 36 1 0 -1.773750 -2.651112 -1.336008 37 1 0 -0.383479 -3.455180 -0.582676 38 1 0 -1.026866 1.242019 -1.341406 39 1 0 -2.694947 0.040098 -2.559030 40 1 0 -5.980306 -1.249785 0.919849 41 1 0 -5.093313 -0.309555 -3.178867 42 1 0 -3.675446 1.985357 2.323067 43 1 0 3.095860 -1.143146 3.228502 44 1 0 -3.115510 4.364831 -1.054007 45 1 0 5.135496 -1.024526 2.246383 46 1 0 3.117836 -0.065141 -1.422343 47 1 0 7.289731 -0.391442 1.238438 48 1 0 5.291179 0.562151 -2.449905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531031 4.239653 6.295541 0.000000 5 N 4.975616 3.364842 6.045289 2.987482 0.000000 6 N 2.561240 5.341587 8.682255 3.077899 4.877431 7 N 5.885754 4.489169 6.301571 2.864136 1.349065 8 N 7.045244 4.506611 5.880718 4.817461 2.186414 9 N 9.345176 12.848767 15.737083 9.506099 11.255089 10 C 3.802556 2.863735 5.661177 1.407464 2.463456 11 C 2.834409 3.114581 6.351437 2.387200 3.818182 12 C 3.569860 2.876206 6.369477 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826784 14 C 3.953182 4.138196 6.363367 2.816330 5.007992 15 C 1.744521 4.162373 7.820907 2.981154 4.309196 16 C 5.225501 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611926 3.610848 2.754462 3.633306 18 C 2.534987 6.261311 9.942826 4.323530 5.697284 19 C 6.536944 2.337042 2.342702 4.862712 4.317485 20 C 7.373947 4.107466 2.352166 4.144187 4.592816 21 C 5.820464 3.388491 5.775602 4.225196 1.341412 22 C 1.715252 6.012495 10.130052 5.046901 5.833389 23 C 7.480777 3.588196 1.340426 4.991880 4.852242 24 C 3.981017 7.642672 11.096968 5.128692 6.702052 25 C 7.009185 4.999575 6.173457 4.079807 2.086778 26 C 4.698378 8.733083 12.401899 6.498216 7.844393 27 C 4.972928 8.058713 11.025194 4.852390 6.794109 28 C 6.073655 10.008235 13.503630 7.428490 8.889371 29 C 6.290336 9.423641 12.245660 6.034912 7.974635 30 C 6.755900 10.316957 13.431634 7.228295 8.946116 31 C 8.189583 11.715890 14.696715 8.467432 10.208072 32 H 2.789337 2.387920 6.069235 3.304451 4.041701 33 H 3.266273 3.868751 7.410753 2.536766 2.078903 34 H 3.217821 2.282793 6.429085 3.350262 2.061184 35 H 4.400580 4.968482 6.901300 2.509484 5.192072 36 H 4.818513 3.951864 5.428558 3.121850 5.134174 37 H 3.891691 4.675437 7.063161 3.837187 5.915726 38 H 5.159565 4.537282 6.319722 0.973349 2.547316 39 H 6.419042 4.489471 4.494647 2.348311 3.909143 40 H 6.954448 2.580191 2.608400 5.832409 4.986757 41 H 8.326224 5.190388 2.590312 4.773607 5.423315 42 H 5.678144 2.970623 5.834033 4.872680 2.128573 43 H 2.451377 6.819467 11.090356 6.078995 6.631213 44 H 7.964981 5.998661 6.591542 4.682991 3.127548 45 H 4.424013 8.706430 12.639576 6.988047 8.073778 46 H 4.904936 7.434791 10.098796 3.924141 6.122200 47 H 6.774502 10.870071 14.500123 8.468459 9.802293 48 H 7.116493 9.901241 12.364628 6.202818 8.290183 6 7 8 9 10 6 N 0.000000 7 N 5.225623 0.000000 8 N 7.050564 2.253753 0.000000 9 N 7.614917 10.961666 13.053415 0.000000 10 C 3.213016 2.969892 4.411969 10.375392 0.000000 11 C 2.488334 4.469044 5.834443 10.047120 1.555562 12 C 3.591862 2.427778 3.601611 10.461412 1.547728 13 C 4.647753 3.294031 4.151053 11.798180 1.531822 14 C 2.992564 5.403213 6.895958 10.063236 2.546838 15 C 1.296372 4.946058 6.476777 8.869482 2.534487 16 C 5.514888 4.082825 4.243661 12.912060 2.561590 17 C 5.450029 3.618741 4.525128 12.160165 2.551340 18 C 1.380665 6.099186 7.854030 6.862615 4.405224 19 C 6.840253 4.972897 4.702922 14.201795 3.854640 20 C 6.787292 4.587622 4.959557 13.510374 3.842477 21 C 6.102291 2.198889 1.322884 12.519944 3.526175 22 C 2.315815 6.493643 7.949225 7.761745 4.760265 23 C 7.360931 5.157857 5.022012 14.446032 4.320756 24 C 2.460670 6.876059 8.793005 5.387731 5.527263 25 C 6.533003 1.321992 1.355538 12.114307 4.072704 26 C 3.739889 8.073928 9.903732 4.831544 6.815689 27 C 2.842164 6.700573 8.798384 4.832249 5.589738 28 C 4.878116 8.966664 10.885115 3.509108 7.921709 29 C 4.226460 7.748159 9.886553 3.508772 6.890833 30 C 5.071104 8.820020 10.876342 2.595985 7.953026 31 C 6.475042 9.979715 12.061802 1.158054 9.283233 32 H 3.328726 4.933641 5.913532 10.941379 2.140798 33 H 3.036083 2.721159 4.204826 9.491004 2.159727 34 H 3.997849 3.302552 3.914443 11.069099 2.200616 35 H 2.752184 5.337385 7.093694 9.272764 2.809999 36 H 4.032611 5.492258 6.787082 11.025757 2.769230 37 H 3.215116 6.409209 7.848709 10.085242 3.494362 38 H 3.798605 2.054953 4.152471 9.742893 1.936758 39 H 5.212532 3.575642 4.906654 11.446099 2.725146 40 H 7.583317 5.776823 5.185185 15.052504 4.715147 41 H 7.523224 5.201956 5.603892 13.908989 4.717967 42 H 6.402011 3.226326 2.155210 13.075797 3.916634 43 H 3.358726 7.324268 8.676922 7.724882 5.770725 44 H 7.266049 2.101914 2.151016 12.363405 4.910836 45 H 4.092523 8.464593 10.136528 5.635981 7.100450 46 H 2.469931 5.935532 8.095200 5.651433 4.806783 47 H 5.842848 9.923469 11.779791 3.488964 8.902718 48 H 4.861744 7.896848 10.098098 3.487767 7.225414 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507546 2.889627 3.861742 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840424 4.494161 17 C 3.548722 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425498 5.880541 4.269911 2.216366 19 C 4.441280 4.372692 2.449614 4.853832 5.829520 20 C 4.723229 4.816231 2.436807 4.643016 6.145021 21 C 4.797918 2.527923 3.431158 6.002897 5.394144 22 C 3.914101 4.506453 6.162371 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512798 24 C 4.940129 5.573231 7.019831 5.312445 3.585360 25 C 5.598239 3.473893 4.010396 6.515981 6.180258 26 C 6.159326 6.718543 8.317241 6.569410 4.720261 27 C 5.225435 5.825492 7.025056 5.364880 4.127872 28 C 7.354486 7.858210 9.422650 7.643696 5.971465 29 C 6.588826 7.107257 8.299313 6.631938 5.513514 30 C 7.537652 8.026579 9.413853 7.669596 6.301485 31 C 8.921571 9.364579 10.722444 8.981607 7.721615 32 H 1.094993 2.806386 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189939 2.642582 34 H 2.721695 1.089874 2.897557 4.203639 3.033777 35 H 2.160619 4.172502 3.509746 1.090490 2.738071 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685732 3.766534 3.750310 39 H 3.735350 3.917146 2.133605 3.577873 4.908520 40 H 5.159342 5.044443 3.426075 5.645400 6.479982 41 H 5.604232 5.735565 3.423560 5.339521 6.999166 42 H 4.942056 2.860787 3.752187 6.229820 5.529018 43 H 4.948849 5.364158 7.159071 5.825736 3.494276 44 H 6.457694 4.456990 4.797609 7.243165 7.037807 45 H 6.334160 6.888490 8.583720 6.863464 4.839119 46 H 4.581198 5.216575 6.173966 4.623366 3.728221 47 H 8.291626 8.766154 10.410431 8.612444 6.866411 48 H 7.060603 7.544475 8.550619 6.972568 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767540 0.000000 19 C 1.383901 2.789585 7.991878 0.000000 20 C 2.756199 1.392123 8.106966 2.428094 0.000000 21 C 3.402329 4.185081 6.870474 4.129359 4.804856 22 C 6.652445 7.247172 1.368380 8.008083 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911134 7.745838 1.475048 9.258359 9.116998 25 C 4.534493 4.153197 7.384875 5.130977 4.785556 26 C 9.126023 9.106636 2.508039 10.487484 10.473715 27 C 8.099622 7.516346 2.484433 9.395693 8.888628 28 C 10.322055 10.101080 3.778904 11.674912 11.479503 29 C 9.423135 8.687898 3.763852 10.700841 10.047464 30 C 10.454443 9.913558 4.266655 11.771161 11.286217 31 C 11.808448 11.139267 5.704570 13.109706 12.500541 32 H 2.766010 3.846961 4.314984 3.986053 4.811902 33 H 4.123140 4.470985 3.660365 5.449163 5.722576 34 H 2.941985 4.210033 4.681547 4.229805 5.209821 35 H 4.550998 3.774217 4.071750 5.567069 4.933132 36 H 3.380579 2.959063 5.335420 4.155640 3.803339 37 H 4.574045 4.589829 4.289929 5.531753 5.540670 38 H 3.962584 2.851112 4.918152 5.012436 4.165159 39 H 3.355098 1.083637 6.547196 3.873187 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335799 4.693569 7.095686 3.997741 5.204800 43 H 7.568032 8.282263 2.213722 8.915173 9.545097 44 H 5.408736 4.672472 8.125406 5.877642 5.188084 45 H 9.249413 9.498267 2.735433 10.614257 10.840253 46 H 7.331022 6.551321 2.673530 8.582149 7.912586 47 H 11.258034 11.134456 4.655150 12.619842 12.511575 48 H 9.762343 8.771804 4.633909 10.984347 10.096427 21 22 23 24 25 21 C 0.000000 22 C 6.838253 0.000000 23 C 4.756459 8.826322 0.000000 24 C 7.935188 2.536642 9.768459 0.000000 25 C 2.091578 7.702573 5.217693 8.163419 0.000000 26 C 9.018963 3.022462 11.072257 1.401382 9.328790 27 C 8.101136 3.766794 9.714266 1.400870 7.981319 28 C 10.095407 4.404269 12.175055 2.421977 10.203095 29 C 9.282027 4.948107 10.949102 2.422059 8.982866 30 C 10.213336 5.202951 12.118629 2.791746 10.045077 31 C 11.475739 6.616686 13.395645 4.229677 11.164111 32 H 4.769692 4.230426 4.838899 5.697233 5.924824 33 H 3.245658 3.817524 6.102001 4.693260 3.888717 34 H 2.642701 4.445463 5.187965 5.972838 4.134719 35 H 6.321384 4.870231 5.693606 4.863817 6.510939 36 H 5.984385 5.798425 4.302188 6.375510 6.461825 37 H 6.875079 4.677660 5.930526 5.330743 7.535803 38 H 3.770798 5.622410 5.056713 5.623458 3.250870 39 H 4.680228 7.217226 3.372224 7.354260 4.237596 40 H 4.581626 8.524822 2.163075 9.987064 5.829752 41 H 5.641548 9.388893 2.141564 9.781129 5.299642 42 H 1.081186 6.862545 4.882217 8.274464 3.152496 43 H 7.558067 1.079927 9.796976 2.941674 8.488660 44 H 3.135929 8.551844 5.751144 8.775391 1.080509 45 H 9.163390 2.726811 11.317340 2.162018 9.695116 46 H 7.455869 4.031227 8.803506 2.146726 7.219682 47 H 10.969783 5.068015 13.169674 3.406306 11.139792 48 H 9.611294 5.890363 11.100866 3.406729 9.087174 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152685 8.075679 7.531706 8.391817 33 H 5.793270 4.972706 6.892843 6.217062 7.073940 34 H 7.003616 6.440610 8.236076 7.761917 8.569089 35 H 6.184230 4.662862 7.124717 5.846240 6.978730 36 H 7.651227 6.349734 8.708954 7.585320 8.679110 37 H 6.461398 5.534620 7.555054 6.775378 7.690694 38 H 6.962318 5.267842 7.825226 6.357867 7.561286 39 H 8.745058 6.945647 9.631572 8.025270 9.311008 40 H 11.157979 10.231104 12.393772 11.563088 12.578293 41 H 11.162393 9.422327 12.094468 10.502112 11.793587 42 H 9.288484 8.601738 10.444530 9.837307 10.692748 43 H 2.915980 4.304284 4.246654 5.302438 5.276821 44 H 9.947483 8.449301 10.720981 9.341912 10.443039 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399600 3.328943 0.000000 34 H 9.947799 2.561955 1.782523 0.000000 35 H 8.227311 3.061646 4.270108 4.699878 0.000000 36 H 9.963703 2.502274 4.748160 4.521658 1.777465 37 H 9.003294 2.488042 4.909277 4.831443 1.774747 38 H 8.741803 4.038728 2.568319 3.507204 3.450934 39 H 10.468000 4.301451 4.513823 4.670693 3.444675 40 H 13.943332 4.520773 6.127507 4.696195 6.453138 41 H 12.943785 5.786141 6.577151 6.217229 5.484375 42 H 12.001839 4.678389 3.636352 2.534595 6.707226 43 H 6.618870 5.166483 4.632387 5.207302 5.932830 44 H 11.473976 6.864971 4.778355 5.186518 7.124867 45 H 4.587330 6.825711 5.997503 7.007490 6.639646 46 H 4.600625 5.592879 4.469326 5.940838 3.822490 47 H 2.674411 8.950987 7.787416 9.076060 8.139433 48 H 2.673186 8.068170 6.702835 8.301846 6.074605 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964130 4.801384 0.000000 39 H 3.096287 4.633123 2.389501 0.000000 40 H 4.974709 6.200470 5.988233 4.955803 0.000000 41 H 4.460775 6.230385 4.724366 2.501722 4.297704 42 H 6.205008 6.991412 4.582128 5.346053 4.212783 43 H 6.842647 5.654766 6.600752 8.272185 9.365791 44 H 7.148657 8.296910 3.767890 4.598400 6.605080 45 H 7.950910 6.661136 7.482256 9.248851 11.196940 46 H 5.533743 4.945363 4.346696 5.923814 9.469183 47 H 9.689198 8.460561 8.859433 10.691154 13.301584 48 H 7.840857 7.199113 6.450479 8.003915 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127662 0.000000 43 H 10.431289 7.513849 0.000000 44 H 5.502419 4.168940 9.341243 0.000000 45 H 11.600562 9.311175 2.266879 10.393115 0.000000 46 H 8.400481 8.023798 4.774195 7.656039 4.295454 47 H 13.147587 11.272121 4.702549 11.668182 2.461195 48 H 10.446479 10.257054 6.322323 9.331737 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6313431484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000002 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000545 -0.000003346 -0.000002058 2 9 0.000000439 -0.000002403 -0.000000024 3 9 -0.000000166 0.000001297 0.000000730 4 8 -0.000000527 0.000001396 0.000000665 5 7 -0.000000196 -0.000000989 0.000002891 6 7 0.000000140 -0.000000450 -0.000001308 7 7 -0.000000547 -0.000000206 0.000003362 8 7 -0.000000274 -0.000001477 0.000005152 9 7 -0.000000441 0.000002749 -0.000001201 10 6 0.000000461 -0.000000018 0.000000290 11 6 0.000000179 -0.000000514 -0.000001468 12 6 0.000000263 -0.000001278 0.000001471 13 6 0.000000015 0.000000464 0.000000218 14 6 -0.000000023 0.000000894 -0.000002835 15 6 0.000000536 -0.000000811 -0.000001735 16 6 0.000000031 -0.000001013 0.000000502 17 6 -0.000000727 0.000001979 0.000000382 18 6 0.000000009 -0.000001042 -0.000002139 19 6 -0.000000034 -0.000000585 0.000000130 20 6 -0.000000552 0.000002209 0.000000978 21 6 0.000000378 -0.000001848 0.000004376 22 6 0.000000899 -0.000002684 -0.000001748 23 6 -0.000000208 0.000001032 0.000000316 24 6 0.000000266 -0.000000367 -0.000001504 25 6 0.000000113 0.000000441 0.000005821 26 6 0.000000425 -0.000001127 -0.000002030 27 6 -0.000000286 0.000001357 -0.000001156 28 6 0.000000117 -0.000000383 -0.000001860 29 6 -0.000000253 0.000002107 -0.000000833 30 6 -0.000000143 0.000001293 -0.000001513 31 6 -0.000000482 0.000002108 -0.000001159 32 1 0.000000445 -0.000001436 -0.000001960 33 1 0.000000150 -0.000001406 0.000001624 34 1 0.000000412 -0.000002646 0.000001051 35 1 -0.000000269 0.000002040 -0.000002351 36 1 -0.000000159 0.000001477 -0.000002689 37 1 0.000000096 0.000000699 -0.000004017 38 1 -0.000000457 0.000001558 0.000001915 39 1 -0.000000541 0.000002887 0.000000905 40 1 0.000000361 -0.000001591 0.000000136 41 1 -0.000000763 0.000003462 0.000001097 42 1 0.000000424 -0.000003086 0.000003455 43 1 0.000001004 -0.000003701 -0.000002037 44 1 -0.000000605 0.000001004 0.000006186 45 1 0.000000622 -0.000002401 -0.000002491 46 1 -0.000000367 0.000001960 -0.000000736 47 1 0.000000366 -0.000000995 -0.000002256 48 1 -0.000000676 0.000003391 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000102 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -1.36D-11 DEPred=-3.28D-11 R= 4.16D-01 Trust test= 4.16D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.95173599D-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: 0.36089 0.63911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 0.00000 -0.00000 0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89473 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.440041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550226 2.613107 2 9 0 -3.555636 -0.925037 1.740166 3 9 0 -6.938573 -0.986900 -1.491854 4 8 0 -0.783427 0.307264 -1.221414 5 7 0 -2.204347 2.004701 0.784763 6 7 0 1.569342 -1.036724 0.238607 7 7 0 -1.995101 2.742728 -0.324970 8 7 0 -3.830404 3.466189 0.764833 9 7 0 8.697222 0.779592 -1.731490 10 6 0 -1.506736 -0.179297 -0.116409 11 6 0 -0.867495 -1.537586 0.291261 12 6 0 -1.388214 0.834173 1.047331 13 6 0 -2.976246 -0.397457 -0.489806 14 6 0 -0.783599 -2.491046 -0.903351 15 6 0 0.498880 -1.349178 0.899717 16 6 0 -3.934663 -0.764736 0.452955 17 6 0 -3.420157 -0.237152 -1.803063 18 6 0 2.669321 -0.932467 1.066502 19 6 0 -5.270034 -0.968931 0.152503 20 6 0 -4.751862 -0.433006 -2.158324 21 6 0 -3.307282 2.438485 1.413055 22 6 0 2.416518 -1.173448 2.389560 23 6 0 -5.651667 -0.795631 -1.169312 24 6 0 3.974130 -0.574149 0.479263 25 6 0 -2.994011 3.608051 -0.292429 26 6 0 5.158279 -0.666295 1.223017 27 6 0 4.034620 -0.132258 -0.848709 28 6 0 6.375588 -0.316974 0.660455 29 6 0 5.247467 0.218073 -1.422674 30 6 0 6.421304 0.127374 -0.666620 31 6 0 7.681993 0.488634 -1.256364 32 1 0 -1.519274 -1.969133 1.058047 33 1 0 -0.343963 1.144542 1.132523 34 1 0 -1.719484 0.407374 1.993867 35 1 0 -0.125532 -2.073291 -1.665978 36 1 0 -1.773749 -2.651119 -1.336012 37 1 0 -0.383483 -3.455189 -0.582673 38 1 0 -1.026873 1.242005 -1.341424 39 1 0 -2.694953 0.040074 -2.559036 40 1 0 -5.980307 -1.249774 0.919862 41 1 0 -5.093322 -0.309581 -3.178864 42 1 0 -3.675404 1.985395 2.323087 43 1 0 3.095856 -1.143145 3.228502 44 1 0 -3.115506 4.364831 -1.054021 45 1 0 5.135496 -1.024580 2.246369 46 1 0 3.117828 -0.065088 -1.422325 47 1 0 7.289733 -0.391485 1.238430 48 1 0 5.291172 0.562214 -2.449880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445414 0.000000 3 F 8.741150 4.679107 0.000000 4 O 4.531038 4.239654 6.295540 0.000000 5 N 4.975619 3.364839 6.045292 2.987483 0.000000 6 N 2.561240 5.341586 8.682257 3.077903 4.877426 7 N 5.885762 4.489160 6.301560 2.864132 1.349064 8 N 7.045242 4.506621 5.880761 4.817474 2.186414 9 N 9.345176 12.848762 15.737089 9.506102 11.255071 10 C 3.802558 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114586 6.351436 2.387201 3.818183 12 C 3.569863 2.876206 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138207 6.363371 2.816328 5.007993 15 C 1.744520 4.162373 7.820906 2.981159 4.309194 16 C 5.225497 1.351396 3.585403 3.725988 3.282357 17 C 6.219730 3.611927 3.610847 2.754461 3.633311 18 C 2.534987 6.261307 9.942825 4.323536 5.697278 19 C 6.536940 2.337042 2.342702 4.862712 4.317486 20 C 7.373944 4.107466 2.352166 4.144186 4.592821 21 C 5.820459 3.388504 5.775641 4.225207 1.341412 22 C 1.715253 6.012490 10.130049 5.046909 5.833386 23 C 7.480773 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642668 11.096970 5.128697 6.702043 25 C 7.009189 4.999575 6.173473 4.079815 2.086778 26 C 4.698377 8.733081 12.401901 6.498225 7.844396 27 C 4.972927 8.058707 11.025198 4.852387 6.794081 28 C 6.073654 10.008233 13.503633 7.428499 8.889371 29 C 6.290335 9.423634 12.245665 6.034911 7.974607 30 C 6.755899 10.316953 13.431639 7.228299 8.946101 31 C 8.189582 11.715885 14.696721 8.467435 10.208055 32 H 2.789336 2.387926 6.069232 3.304451 4.041704 33 H 3.266279 3.868750 7.410754 2.536766 2.078903 34 H 3.217820 2.282791 6.429085 3.350262 2.061184 35 H 4.400577 4.968492 6.901310 2.509483 5.192073 36 H 4.818513 3.951879 5.428564 3.121842 5.134176 37 H 3.891689 4.675447 7.063162 3.837186 5.915727 38 H 5.159574 4.537280 6.319718 0.973349 2.547317 39 H 6.419041 4.489471 4.494647 2.348309 3.909149 40 H 6.954442 2.580191 2.608400 5.832409 4.986756 41 H 8.326221 5.190388 2.590311 4.773605 5.423322 42 H 5.678134 2.970649 5.834088 4.872694 2.128573 43 H 2.451378 6.819461 11.090353 6.079002 6.631210 44 H 7.964986 5.998658 6.591552 4.682998 3.127547 45 H 4.424013 8.706430 12.639575 6.988059 8.073793 46 H 4.904935 7.434782 10.098800 3.924131 6.122157 47 H 6.774502 10.870070 14.500126 8.468470 9.802299 48 H 7.116492 9.901232 12.364636 6.202812 8.290144 6 7 8 9 10 6 N 0.000000 7 N 5.225623 0.000000 8 N 7.050560 2.253753 0.000000 9 N 7.614917 10.961660 13.053385 0.000000 10 C 3.213016 2.969888 4.411983 10.375389 0.000000 11 C 2.488334 4.469041 5.834455 10.047121 1.555562 12 C 3.591855 2.427778 3.601612 10.461397 1.547727 13 C 4.647754 3.294022 4.151080 11.798181 1.531823 14 C 2.992565 5.403208 6.895977 10.063242 2.546839 15 C 1.296372 4.946059 6.476778 8.869482 2.534488 16 C 5.514888 4.082814 4.243684 12.912059 2.561590 17 C 5.450031 3.618734 4.525166 12.160171 2.551340 18 C 1.380664 6.099188 7.854019 6.862615 4.405223 19 C 6.840254 4.972885 4.702954 14.201796 3.854640 20 C 6.787295 4.587614 4.959602 13.510382 3.842477 21 C 6.102284 2.198889 1.322884 12.519913 3.526189 22 C 2.315815 6.493650 7.949213 7.761743 4.760266 23 C 7.360933 5.157846 5.022053 14.446037 4.320756 24 C 2.460670 6.876059 8.792988 5.387731 5.527261 25 C 6.533003 1.321992 1.355537 12.114289 4.072711 26 C 3.739887 8.073943 9.903726 4.831544 6.815692 27 C 2.842167 6.700551 8.798349 4.832249 5.589731 28 C 4.878114 8.966676 10.885104 3.509109 7.921710 29 C 4.226462 7.748138 9.886516 3.508771 6.890827 30 C 5.071105 8.820016 10.876317 2.595985 7.953024 31 C 6.475042 9.979709 12.061773 1.158054 9.283231 32 H 3.328726 4.933638 5.913545 10.941380 2.140798 33 H 3.036074 2.721165 4.204819 9.490985 2.159727 34 H 3.997840 3.302552 3.914442 11.069082 2.200615 35 H 2.752183 5.337381 7.093712 9.272768 2.810000 36 H 4.032611 5.492248 6.787107 11.025761 2.769229 37 H 3.215120 6.409204 7.848726 10.085254 3.494362 38 H 3.798610 2.054949 4.152481 9.742895 1.936758 39 H 5.212534 3.575638 4.906691 11.446107 2.725144 40 H 7.583317 5.776811 5.185211 15.052503 4.715148 41 H 7.523227 5.201949 5.603940 13.909000 4.717967 42 H 6.402001 3.226326 2.155210 13.075758 3.916651 43 H 3.358726 7.324276 8.676906 7.724878 5.770726 44 H 7.266051 2.101914 2.151016 12.363392 4.910841 45 H 4.092519 8.464621 10.136534 5.635981 7.100455 46 H 2.469936 5.935492 8.095153 5.651433 4.806771 47 H 5.842846 9.923490 11.779787 3.488964 8.902722 48 H 4.861747 7.896813 10.098049 3.487767 7.225405 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507546 2.889625 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840432 4.494160 17 C 3.548720 3.660776 1.395492 3.583428 4.888812 18 C 3.670999 4.425492 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853840 5.829519 20 C 4.723227 4.816233 2.436807 4.643016 6.145021 21 C 4.797929 2.527923 3.431185 6.002915 5.394143 22 C 3.914101 4.506451 6.162371 4.777036 2.434717 23 C 5.056884 5.074131 2.788933 5.161711 6.512797 24 C 4.940130 5.573222 7.019832 5.312447 3.585360 25 C 5.598245 3.473894 4.010407 6.515990 6.180260 26 C 6.159324 6.718545 8.317244 6.569404 4.720260 27 C 5.225438 5.825468 7.025054 5.364894 4.127873 28 C 7.354484 7.858208 9.422652 7.643692 5.971464 29 C 6.588830 7.107234 8.299312 6.631951 5.513516 30 C 7.537653 8.026566 9.413855 7.669601 6.301485 31 C 8.921573 9.364564 10.722446 8.981612 7.721616 32 H 1.094993 2.806389 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897557 4.203640 3.033773 35 H 2.160619 4.172500 3.509754 1.090490 2.738069 36 H 2.170086 4.239837 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722376 38 H 3.227567 2.450112 2.685729 3.766531 3.750315 39 H 3.735346 3.917147 2.133605 3.577867 4.908519 40 H 5.159344 5.044443 3.426075 5.645409 6.479982 41 H 5.604230 5.735567 3.423560 5.339519 6.999165 42 H 4.942071 2.860788 3.752222 6.229845 5.529015 43 H 4.948849 5.364156 7.159070 5.825737 3.494277 44 H 6.457699 4.456991 4.797616 7.243172 7.037811 45 H 6.334155 6.888501 8.583723 6.863449 4.839115 46 H 4.581204 5.216539 6.173962 4.623390 3.728224 47 H 8.291624 8.766157 10.410435 8.612436 6.866409 48 H 7.060608 7.544444 8.550617 6.972588 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.634545 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402355 4.185116 6.870459 4.129391 4.804895 22 C 6.652442 7.247173 1.368380 8.008079 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745842 1.475048 9.258358 9.117001 25 C 4.534499 4.153216 7.384872 5.130985 4.785576 26 C 9.126023 9.106641 2.508038 10.487484 10.473719 27 C 8.099619 7.516349 2.484433 9.395692 8.888633 28 C 10.322055 10.101085 3.778904 11.674912 11.479508 29 C 9.423132 8.687902 3.763851 10.700841 10.047471 30 C 10.454442 9.913564 4.266655 11.771161 11.286223 31 C 11.808447 11.139273 5.704570 13.109707 12.500548 32 H 2.766010 3.846955 4.314983 3.986052 4.811897 33 H 4.123140 4.470986 3.660357 5.449164 5.722578 34 H 2.941984 4.210033 4.681537 4.229804 5.209822 35 H 4.551008 3.774222 4.071748 5.567080 4.933139 36 H 3.380590 2.959059 5.335421 4.155651 3.803337 37 H 4.574051 4.589826 4.289932 5.531758 5.540668 38 H 3.962581 2.851110 4.918159 5.012432 4.165156 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839241 2.167384 8.869597 3.400585 1.083204 42 H 3.335840 4.693611 7.095666 3.997790 5.204851 43 H 7.568028 8.282264 2.213721 8.915169 9.545096 44 H 5.408738 4.672486 8.125406 5.877645 5.188100 45 H 9.249413 9.498271 2.735432 10.614256 10.840255 46 H 7.331017 6.551322 2.673530 8.582147 7.912590 47 H 11.258035 11.134462 4.655150 12.619842 12.511581 48 H 9.762340 8.771808 4.633909 10.984347 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756497 8.826320 0.000000 24 C 7.935168 2.536641 9.768461 0.000000 25 C 2.091578 7.702572 5.217708 8.163412 0.000000 26 C 9.018953 3.022463 11.072259 1.401382 9.328797 27 C 8.101100 3.766792 9.714268 1.400870 7.981291 28 C 10.095392 4.404269 12.175058 2.421977 10.203097 29 C 9.281990 4.948104 10.949106 2.422059 8.982838 30 C 10.213309 5.202950 12.118633 2.791746 10.045063 31 C 11.475709 6.616684 13.395649 4.229676 11.164095 32 H 4.769706 4.230426 4.838895 5.697233 5.924830 33 H 3.245650 3.817522 6.102003 4.693248 3.888716 34 H 2.642699 4.445456 5.187965 5.972826 4.134719 35 H 6.321400 4.870228 5.693616 4.863817 6.510949 36 H 5.984409 5.798426 4.302194 6.375511 6.461835 37 H 6.875094 4.677661 5.930528 5.330749 7.535811 38 H 3.770807 5.622419 5.056709 5.623464 3.250877 39 H 4.680259 7.217227 3.372224 7.354264 4.237618 40 H 4.581654 8.524817 2.163075 9.987062 5.829757 41 H 5.641589 9.388893 2.141564 9.781134 5.299665 42 H 1.081186 6.862523 4.882271 8.274438 3.152496 43 H 7.558048 1.079927 9.796973 2.941672 8.488657 44 H 3.135929 8.551846 5.751154 8.775388 1.080509 45 H 9.163391 2.726813 11.317340 2.162018 9.695135 46 H 7.455823 4.031224 8.803509 2.146726 7.219639 47 H 10.969774 5.068016 13.169677 3.406306 11.139803 48 H 9.611247 5.890360 11.100870 3.406729 9.087132 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805463 6.152688 8.075677 7.531709 8.391818 33 H 5.793272 4.972675 6.892840 6.217031 7.073923 34 H 7.003613 6.440586 8.236070 7.761894 8.569073 35 H 6.184221 4.662875 7.124711 5.846253 6.978733 36 H 7.651221 6.349746 8.708950 7.585332 8.679113 37 H 6.461391 5.534643 7.555051 6.775401 7.690704 38 H 6.962333 5.267834 7.825239 6.357860 7.561290 39 H 8.745064 6.945651 9.631580 8.025276 9.311015 40 H 11.157978 10.231102 12.393771 11.563087 12.578292 41 H 11.162398 9.422335 12.094475 10.502121 11.793597 42 H 9.288465 8.601699 10.444505 9.837266 10.692713 43 H 2.915981 4.304279 4.246653 5.302432 5.276817 44 H 9.947495 8.449276 10.720989 9.341886 10.443030 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399582 3.328946 0.000000 34 H 9.947783 2.561958 1.782522 0.000000 35 H 8.227314 3.061646 4.270102 4.699877 0.000000 36 H 9.963707 2.502275 4.748157 4.521660 1.777465 37 H 9.003305 2.488040 4.909276 4.831443 1.774747 38 H 8.741805 4.038728 2.568323 3.507205 3.450933 39 H 10.468008 4.301444 4.513824 4.670692 3.444675 40 H 13.943331 4.520773 6.127507 4.696194 6.453149 41 H 12.943796 5.786134 6.577153 6.217230 5.484381 42 H 12.001802 4.678410 3.636341 2.534593 6.707247 43 H 6.618866 5.166484 4.632385 5.207296 5.932828 44 H 11.473964 6.864976 4.778356 5.186518 7.124876 45 H 4.587331 6.825706 5.997518 7.007496 6.639629 46 H 4.600625 5.592884 4.469279 5.940806 3.822517 47 H 2.674411 8.950984 7.787420 9.076059 8.139423 48 H 2.673186 8.068175 6.702796 8.301816 6.074625 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801383 0.000000 39 H 3.096275 4.633116 2.389499 0.000000 40 H 4.974723 6.200477 5.988229 4.955803 0.000000 41 H 4.460770 6.230381 4.724363 2.501723 4.297704 42 H 6.205043 6.991433 4.582138 5.346090 4.212830 43 H 6.842648 5.654768 6.600762 8.272186 9.365785 44 H 7.148663 8.296917 3.767895 4.598419 6.605080 45 H 7.950896 6.661116 7.482276 9.248856 11.196938 46 H 5.533764 4.945400 4.346675 5.923816 9.469181 47 H 9.689190 8.460552 8.859451 10.691162 13.301583 48 H 7.840875 7.199145 6.450464 8.003920 11.903138 41 42 43 44 45 41 H 0.000000 42 H 6.127714 0.000000 43 H 10.431290 7.513821 0.000000 44 H 5.502439 4.168940 9.341243 0.000000 45 H 11.600565 9.311165 2.266887 10.393140 0.000000 46 H 8.400488 8.023752 4.774189 7.655997 4.295453 47 H 13.147595 11.272101 4.702551 11.668199 2.461196 48 H 10.446490 10.257005 6.322316 9.331696 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306790246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2759 1903. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000820 -0.000003124 -0.000001971 2 9 0.000000501 -0.000002413 -0.000000166 3 9 -0.000000357 0.000001274 0.000000642 4 8 -0.000000324 0.000001412 0.000000686 5 7 0.000000130 -0.000001258 0.000003181 6 7 0.000000150 -0.000000165 -0.000001583 7 7 -0.000000194 0.000000304 0.000004059 8 7 -0.000000010 -0.000001225 0.000005270 9 7 -0.000000519 0.000002745 -0.000001146 10 6 -0.000000091 -0.000000016 0.000000288 11 6 0.000000150 -0.000000423 -0.000001577 12 6 0.000000206 -0.000001408 0.000001472 13 6 -0.000000166 0.000000327 0.000000396 14 6 -0.000000050 0.000001023 -0.000002733 15 6 0.000000290 -0.000001127 -0.000001682 16 6 0.000000206 -0.000000857 0.000000104 17 6 -0.000000369 0.000001923 0.000000778 18 6 0.000000357 -0.000001111 -0.000001632 19 6 0.000000166 -0.000000601 0.000000277 20 6 -0.000000515 0.000002269 0.000000749 21 6 0.000000128 -0.000001945 0.000003822 22 6 0.000000711 -0.000002799 -0.000001949 23 6 -0.000000236 0.000000966 0.000000658 24 6 0.000000147 -0.000000296 -0.000001650 25 6 -0.000000530 0.000000082 0.000005293 26 6 0.000000343 -0.000001116 -0.000002030 27 6 -0.000000203 0.000001298 -0.000001057 28 6 0.000000205 -0.000000350 -0.000001861 29 6 -0.000000435 0.000002095 -0.000000990 30 6 -0.000000183 0.000001276 -0.000001364 31 6 -0.000000308 0.000002099 -0.000001279 32 1 0.000000426 -0.000001422 -0.000001913 33 1 0.000000203 -0.000001425 0.000001597 34 1 0.000000477 -0.000002576 0.000001022 35 1 -0.000000269 0.000002004 -0.000002400 36 1 -0.000000133 0.000001478 -0.000002682 37 1 0.000000113 0.000000651 -0.000004022 38 1 -0.000000428 0.000001558 0.000001864 39 1 -0.000000665 0.000002907 0.000000837 40 1 0.000000326 -0.000001599 0.000000092 41 1 -0.000000802 0.000003488 0.000000994 42 1 0.000000435 -0.000003166 0.000003474 43 1 0.000000881 -0.000003745 -0.000002105 44 1 -0.000000584 0.000001025 0.000006241 45 1 0.000000655 -0.000002365 -0.000002439 46 1 -0.000000342 0.000001941 -0.000000773 47 1 0.000000340 -0.000000972 -0.000002228 48 1 -0.000000655 0.000003359 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000030 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 7.28D-12 DEPred=-5.44D-11 R=-1.34D-01 Trust test=-1.34D-01 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.18359059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70886 0.29114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 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-0.00000 0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 -0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 -0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 -0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 -0.00000 -0.00000 -0.00000 -3.12063 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.115466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550228 2.613105 2 9 0 -3.555636 -0.925042 1.740164 3 9 0 -6.938572 -0.986898 -1.491857 4 8 0 -0.783427 0.307267 -1.221413 5 7 0 -2.204348 2.004700 0.784768 6 7 0 1.569342 -1.036724 0.238606 7 7 0 -1.995101 2.742730 -0.324963 8 7 0 -3.830405 3.466188 0.764840 9 7 0 8.697223 0.779588 -1.731492 10 6 0 -1.506736 -0.179296 -0.116408 11 6 0 -0.867494 -1.537586 0.291259 12 6 0 -1.388215 0.834171 1.047334 13 6 0 -2.976246 -0.397456 -0.489807 14 6 0 -0.783598 -2.491043 -0.903355 15 6 0 0.498881 -1.349178 0.899715 16 6 0 -3.934663 -0.764737 0.452953 17 6 0 -3.420157 -0.237148 -1.803063 18 6 0 2.669321 -0.932467 1.066501 19 6 0 -5.270034 -0.968933 0.152500 20 6 0 -4.751862 -0.433001 -2.158325 21 6 0 -3.307284 2.438482 1.413060 22 6 0 2.416518 -1.173450 2.389559 23 6 0 -5.651667 -0.795629 -1.169313 24 6 0 3.974130 -0.574149 0.479262 25 6 0 -2.994012 3.608052 -0.292421 26 6 0 5.158277 -0.666276 1.223023 27 6 0 4.034623 -0.132278 -0.848717 28 6 0 6.375586 -0.316956 0.660461 29 6 0 5.247471 0.218052 -1.422682 30 6 0 6.421305 0.127372 -0.666621 31 6 0 7.681994 0.488631 -1.256366 32 1 0 -1.519274 -1.969135 1.058044 33 1 0 -0.343965 1.144541 1.132527 34 1 0 -1.719486 0.407370 1.993868 35 1 0 -0.125532 -2.073287 -1.665981 36 1 0 -1.773749 -2.651116 -1.336017 37 1 0 -0.383482 -3.455187 -0.582679 38 1 0 -1.026873 1.242008 -1.341421 39 1 0 -2.694953 0.040080 -2.559035 40 1 0 -5.980308 -1.249777 0.919858 41 1 0 -5.093322 -0.309573 -3.178865 42 1 0 -3.675407 1.985390 2.323090 43 1 0 3.095855 -1.143149 3.228501 44 1 0 -3.115506 4.364834 -1.054012 45 1 0 5.135492 -1.024544 2.246380 46 1 0 3.117833 -0.065122 -1.422337 47 1 0 7.289729 -0.391452 1.238440 48 1 0 5.291177 0.562177 -2.449893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445414 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531037 4.239654 6.295539 0.000000 5 N 4.975618 3.364841 6.045292 2.987483 0.000000 6 N 2.561240 5.341587 8.682257 3.077903 4.877426 7 N 5.885760 4.489162 6.301561 2.864133 1.349064 8 N 7.045241 4.506623 5.880762 4.817474 2.186414 9 N 9.345176 12.848763 15.737090 9.506103 11.255075 10 C 3.802557 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387201 3.818183 12 C 3.569862 2.876206 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826786 14 C 3.953181 4.138206 6.363372 2.816328 5.007993 15 C 1.744520 4.162373 7.820906 2.981159 4.309194 16 C 5.225497 1.351396 3.585403 3.725988 3.282358 17 C 6.219730 3.611927 3.610847 2.754460 3.633310 18 C 2.534987 6.261308 9.942826 4.323536 5.697278 19 C 6.536940 2.337042 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144185 4.592821 21 C 5.820458 3.388505 5.775640 4.225207 1.341412 22 C 1.715253 6.012491 10.130049 5.046908 5.833386 23 C 7.480773 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642669 11.096970 5.128698 6.702044 25 C 7.009187 4.999577 6.173473 4.079815 2.086778 26 C 4.698377 8.733080 12.401901 6.498223 7.844389 27 C 4.972928 8.058710 11.025199 4.852392 6.794093 28 C 6.073654 10.008232 13.503633 7.428497 8.889365 29 C 6.290335 9.423638 12.245666 6.034915 7.974619 30 C 6.755900 10.316954 13.431639 7.228300 8.946104 31 C 8.189582 11.715887 14.696721 8.467436 10.208058 32 H 2.789336 2.387926 6.069232 3.304451 4.041704 33 H 3.266277 3.868750 7.410754 2.536767 2.078903 34 H 3.217819 2.282792 6.429085 3.350262 2.061184 35 H 4.400577 4.968491 6.901310 2.509483 5.192073 36 H 4.818513 3.951878 5.428564 3.121842 5.134176 37 H 3.891690 4.675446 7.063162 3.837186 5.915727 38 H 5.159573 4.537281 6.319718 0.973349 2.547317 39 H 6.419041 4.489471 4.494647 2.348309 3.909148 40 H 6.954443 2.580191 2.608400 5.832409 4.986757 41 H 8.326221 5.190388 2.590311 4.773605 5.423321 42 H 5.678133 2.970650 5.834087 4.872694 2.128573 43 H 2.451378 6.819462 11.090353 6.079002 6.631210 44 H 7.964984 5.998660 6.591554 4.682998 3.127547 45 H 4.424012 8.706427 12.639576 6.988055 8.073778 46 H 4.904936 7.434788 10.098802 3.924140 6.122180 47 H 6.774502 10.870068 14.500125 8.468467 9.802288 48 H 7.116493 9.901238 12.364636 6.202819 8.290163 6 7 8 9 10 6 N 0.000000 7 N 5.225623 0.000000 8 N 7.050561 2.253753 0.000000 9 N 7.614917 10.961662 13.053389 0.000000 10 C 3.213016 2.969888 4.411983 10.375390 0.000000 11 C 2.488334 4.469042 5.834455 10.047121 1.555562 12 C 3.591856 2.427778 3.601612 10.461401 1.547727 13 C 4.647754 3.294023 4.151080 11.798182 1.531823 14 C 2.992565 5.403208 6.895978 10.063240 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082816 4.243686 12.912060 2.561590 17 C 5.450031 3.618735 4.525166 12.160172 2.551340 18 C 1.380664 6.099187 7.854019 6.862615 4.405224 19 C 6.840254 4.972887 4.702955 14.201797 3.854640 20 C 6.787295 4.587615 4.959601 13.510382 3.842477 21 C 6.102285 2.198889 1.322884 12.519917 3.526189 22 C 2.315815 6.493649 7.949213 7.761744 4.760266 23 C 7.360933 5.157847 5.022054 14.446038 4.320756 24 C 2.460670 6.876059 8.792989 5.387731 5.527262 25 C 6.533003 1.321992 1.355537 12.114293 4.072711 26 C 3.739888 8.073934 9.903716 4.831544 6.815690 27 C 2.842165 6.700565 8.798363 4.832249 5.589736 28 C 4.878115 8.966668 10.885097 3.509109 7.921709 29 C 4.226461 7.748151 9.886530 3.508771 6.890830 30 C 5.071105 8.820018 10.876320 2.595985 7.953025 31 C 6.475042 9.979712 12.061777 1.158054 9.283232 32 H 3.328726 4.933639 5.913546 10.941380 2.140798 33 H 3.036075 2.721165 4.204819 9.490989 2.159727 34 H 3.997842 3.302552 3.914442 11.069086 2.200615 35 H 2.752183 5.337381 7.093713 9.272766 2.810000 36 H 4.032611 5.492249 6.787108 11.025759 2.769229 37 H 3.215119 6.409205 7.848727 10.085251 3.494362 38 H 3.798610 2.054950 4.152481 9.742896 1.936758 39 H 5.212534 3.575638 4.906690 11.446107 2.725144 40 H 7.583317 5.776813 5.185213 15.052504 4.715148 41 H 7.523227 5.201950 5.603939 13.909000 4.717967 42 H 6.402002 3.226326 2.155210 13.075762 3.916651 43 H 3.358726 7.324275 8.676906 7.724880 5.770726 44 H 7.266051 2.101914 2.151016 12.363395 4.910842 45 H 4.092522 8.464604 10.136516 5.635981 7.100451 46 H 2.469933 5.935517 8.095178 5.651433 4.806779 47 H 5.842848 9.923477 11.779773 3.488965 8.902719 48 H 4.861746 7.896834 10.098072 3.487767 7.225410 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507547 2.889625 3.861742 2.489914 0.000000 16 C 3.167170 3.064996 1.393648 3.840432 4.494160 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425492 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853840 5.829519 20 C 4.723228 4.816232 2.436807 4.643017 6.145021 21 C 4.797929 2.527923 3.431185 6.002915 5.394143 22 C 3.914102 4.506451 6.162371 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161711 6.512798 24 C 4.940130 5.573223 7.019833 5.312447 3.585360 25 C 5.598245 3.473894 4.010408 6.515991 6.180260 26 C 6.159325 6.718539 8.317242 6.569409 4.720261 27 C 5.225437 5.825479 7.025057 5.364887 4.127873 28 C 7.354486 7.858204 9.422651 7.643696 5.971465 29 C 6.588828 7.107243 8.299315 6.631944 5.513515 30 C 7.537653 8.026569 9.413855 7.669600 6.301485 31 C 8.921572 9.364567 10.722446 8.981610 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897556 4.203640 3.033773 35 H 2.160619 4.172500 3.509754 1.090490 2.738069 36 H 2.170086 4.239837 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722376 38 H 3.227567 2.450112 2.685730 3.766531 3.750315 39 H 3.735346 3.917147 2.133604 3.577868 4.908519 40 H 5.159344 5.044443 3.426075 5.645409 6.479982 41 H 5.604230 5.735567 3.423561 5.339521 6.999166 42 H 4.942071 2.860788 3.752222 6.229845 5.529016 43 H 4.948849 5.364156 7.159070 5.825737 3.494277 44 H 6.457699 4.456991 4.797617 7.243173 7.037810 45 H 6.334158 6.888489 8.583721 6.863460 4.839118 46 H 4.581201 5.216558 6.173967 4.623375 3.728222 47 H 8.291626 8.766149 10.410433 8.612443 6.866410 48 H 7.060606 7.544458 8.550621 6.972576 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.634545 6.767542 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402355 4.185114 6.870460 4.129391 4.804894 22 C 6.652442 7.247173 1.368381 8.008080 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745842 1.475048 9.258359 9.117002 25 C 4.534501 4.153216 7.384871 5.130987 4.785577 26 C 9.126022 9.106640 2.508039 10.487483 10.473719 27 C 8.099622 7.516350 2.484433 9.395694 8.888634 28 C 10.322054 10.101084 3.778904 11.674912 11.479508 29 C 9.423135 8.687904 3.763851 10.700843 10.047472 30 C 10.454443 9.913564 4.266656 11.771162 11.286224 31 C 11.808448 11.139273 5.704570 13.109708 12.500548 32 H 2.766010 3.846956 4.314983 3.986053 4.811898 33 H 4.123140 4.470986 3.660357 5.449164 5.722578 34 H 2.941983 4.210033 4.681538 4.229804 5.209821 35 H 4.551007 3.774223 4.071748 5.567080 4.933140 36 H 3.380590 2.959060 5.335421 4.155651 3.803338 37 H 4.574051 4.589827 4.289932 5.531757 5.540669 38 H 3.962581 2.851110 4.918159 5.012432 4.165156 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839241 2.167384 8.869597 3.400585 1.083204 42 H 3.335840 4.693610 7.095667 3.997789 5.204849 43 H 7.568028 8.282264 2.213721 8.915169 9.545096 44 H 5.408740 4.672487 8.125405 5.877647 5.188101 45 H 9.249411 9.498270 2.735433 10.614255 10.840254 46 H 7.331022 6.551326 2.673530 8.582151 7.912592 47 H 11.258033 11.134461 4.655150 12.619841 12.511580 48 H 9.762343 8.771810 4.633909 10.984349 10.096436 21 22 23 24 25 21 C 0.000000 22 C 6.838239 0.000000 23 C 4.756496 8.826320 0.000000 24 C 7.935170 2.536642 9.768461 0.000000 25 C 2.091578 7.702571 5.217709 8.163412 0.000000 26 C 9.018945 3.022462 11.072258 1.401382 9.328787 27 C 8.101113 3.766793 9.714270 1.400870 7.981306 28 C 10.095386 4.404269 12.175057 2.421977 10.203089 29 C 9.282003 4.948106 10.949107 2.422059 8.982852 30 C 10.213312 5.202951 12.118634 2.791746 10.045066 31 C 11.475713 6.616685 13.395650 4.229676 11.164098 32 H 4.769706 4.230426 4.838896 5.697233 5.924831 33 H 3.245650 3.817522 6.102003 4.693250 3.888716 34 H 2.642699 4.445457 5.187964 5.972828 4.134719 35 H 6.321400 4.870228 5.693616 4.863816 6.510949 36 H 5.984409 5.798426 4.302194 6.375511 6.461835 37 H 6.875094 4.677662 5.930528 5.330749 7.535812 38 H 3.770807 5.622418 5.056709 5.623464 3.250877 39 H 4.680258 7.217227 3.372224 7.354264 4.237617 40 H 4.581654 8.524818 2.163075 9.987063 5.829759 41 H 5.641587 9.388893 2.141564 9.781134 5.299665 42 H 1.081186 6.862524 4.882269 8.274440 3.152496 43 H 7.558049 1.079927 9.796974 2.941673 8.488656 44 H 3.135929 8.551845 5.751156 8.775388 1.080509 45 H 9.163375 2.726811 11.317340 2.162018 9.695117 46 H 7.455846 4.031226 8.803511 2.146726 7.219665 47 H 10.969763 5.068015 13.169676 3.406306 11.139788 48 H 9.611267 5.890362 11.100872 3.406729 9.087155 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152686 8.075678 7.531707 8.391817 33 H 5.793265 4.972688 6.892835 6.217043 7.073927 34 H 7.003609 6.440596 8.236067 7.761903 8.569076 35 H 6.184227 4.662866 7.124715 5.846245 6.978731 36 H 7.651226 6.349739 8.708954 7.585325 8.679112 37 H 6.461399 5.534632 7.555057 6.775390 7.690702 38 H 6.962328 5.267842 7.825235 6.357868 7.561291 39 H 8.745063 6.945653 9.631579 8.025277 9.311016 40 H 11.157977 10.231104 12.393770 11.563089 12.578293 41 H 11.162398 9.422335 12.094475 10.502122 11.793597 42 H 9.288458 8.601711 10.444501 9.837278 10.692717 43 H 2.915979 4.304282 4.246653 5.302435 5.276819 44 H 9.947484 8.449291 10.720979 9.341900 10.443032 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399586 3.328945 0.000000 34 H 9.947786 2.561958 1.782522 0.000000 35 H 8.227312 3.061646 4.270103 4.699877 0.000000 36 H 9.963706 2.502275 4.748157 4.521660 1.777465 37 H 9.003303 2.488040 4.909276 4.831443 1.774747 38 H 8.741807 4.038728 2.568323 3.507205 3.450933 39 H 10.468008 4.301444 4.513824 4.670692 3.444676 40 H 13.943332 4.520773 6.127507 4.696194 6.453149 41 H 12.943795 5.786135 6.577153 6.217229 5.484382 42 H 12.001806 4.678410 3.636341 2.534593 6.707247 43 H 6.618867 5.166484 4.632385 5.207297 5.932827 44 H 11.473967 6.864976 4.778356 5.186518 7.124876 45 H 4.587330 6.825709 5.997503 7.007486 6.639639 46 H 4.600625 5.592881 4.469302 5.940821 3.822500 47 H 2.674411 8.950986 7.787411 9.076053 8.139430 48 H 2.673186 8.068172 6.702813 8.301829 6.074613 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801383 0.000000 39 H 3.096276 4.633117 2.389499 0.000000 40 H 4.974722 6.200476 5.988229 4.955803 0.000000 41 H 4.460771 6.230382 4.724363 2.501723 4.297704 42 H 6.205042 6.991433 4.582138 5.346088 4.212830 43 H 6.842648 5.654768 6.600762 8.272186 9.365785 44 H 7.148664 8.296917 3.767895 4.598419 6.605082 45 H 7.950906 6.661132 7.482267 9.248855 11.196937 46 H 5.533750 4.945379 4.346692 5.923820 9.469184 47 H 9.689196 8.460562 8.859444 10.691160 13.301582 48 H 7.840864 7.199129 6.450476 8.003922 11.903141 41 42 43 44 45 41 H 0.000000 42 H 6.127711 0.000000 43 H 10.431290 7.513822 0.000000 44 H 5.502440 4.168940 9.341242 0.000000 45 H 11.600565 9.311151 2.266880 10.393121 0.000000 46 H 8.400489 8.023773 4.774193 7.656024 4.295454 47 H 13.147594 11.272091 4.702548 11.668183 2.461195 48 H 10.446491 10.257024 6.322320 9.331721 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305587155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000847 -0.000003182 -0.000002015 2 9 0.000000503 -0.000002417 -0.000000159 3 9 -0.000000353 0.000001273 0.000000651 4 8 -0.000000330 0.000001457 0.000000708 5 7 0.000000001 -0.000001044 0.000003072 6 7 0.000000123 -0.000000178 -0.000001648 7 7 -0.000000377 0.000000128 0.000004136 8 7 -0.000000245 -0.000001243 0.000005357 9 7 -0.000000500 0.000002746 -0.000001159 10 6 -0.000000147 0.000000026 0.000000276 11 6 0.000000194 -0.000000433 -0.000001566 12 6 0.000000162 -0.000001353 0.000001490 13 6 -0.000000165 0.000000317 0.000000377 14 6 -0.000000050 0.000001041 -0.000002726 15 6 0.000000238 -0.000001111 -0.000001607 16 6 0.000000296 -0.000000818 0.000000076 17 6 -0.000000356 0.000001906 0.000000821 18 6 0.000000435 -0.000001187 -0.000001596 19 6 0.000000143 -0.000000614 0.000000336 20 6 -0.000000475 0.000002276 0.000000733 21 6 0.000000371 -0.000002163 0.000003942 22 6 0.000000637 -0.000002715 -0.000001956 23 6 -0.000000276 0.000000972 0.000000576 24 6 0.000000172 -0.000000313 -0.000001601 25 6 -0.000000153 0.000000151 0.000005131 26 6 0.000000370 -0.000001149 -0.000002022 27 6 -0.000000188 0.000001346 -0.000001090 28 6 0.000000202 -0.000000359 -0.000001959 29 6 -0.000000350 0.000002146 -0.000000967 30 6 -0.000000189 0.000001266 -0.000001355 31 6 -0.000000395 0.000002088 -0.000001227 32 1 0.000000428 -0.000001427 -0.000001921 33 1 0.000000190 -0.000001444 0.000001591 34 1 0.000000500 -0.000002577 0.000001019 35 1 -0.000000270 0.000001998 -0.000002405 36 1 -0.000000132 0.000001481 -0.000002679 37 1 0.000000114 0.000000653 -0.000004021 38 1 -0.000000420 0.000001511 0.000001875 39 1 -0.000000687 0.000002896 0.000000833 40 1 0.000000306 -0.000001598 0.000000101 41 1 -0.000000799 0.000003479 0.000001010 42 1 0.000000434 -0.000003120 0.000003456 43 1 0.000000889 -0.000003729 -0.000002095 44 1 -0.000000626 0.000001066 0.000006218 45 1 0.000000649 -0.000002406 -0.000002465 46 1 -0.000000381 0.000001977 -0.000000772 47 1 0.000000336 -0.000001014 -0.000002237 48 1 -0.000000675 0.000003392 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000047 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -1.59D-11 DEPred=-6.12D-12 R= 2.60D+00 Trust test= 2.60D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.92523284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 -0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 -0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 -0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 -0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 -0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13846 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00611 0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 0.00000 0.00000 -0.00001 -0.00001 3.12662 D5 -2.90048 -0.00000 0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 0.00000 0.00000 -0.00000 -0.00000 -0.82162 D7 1.30042 0.00000 0.00000 -0.00000 -0.00000 1.30042 D8 3.02897 -0.00000 0.00000 0.00000 0.00000 3.02897 D9 0.01399 0.00000 0.00000 0.00000 0.00000 0.01400 D10 -1.01983 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00001 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00001 0.00001 -3.12062 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D106 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.144643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550220 2.613114 2 9 0 -3.555638 -0.925027 1.740169 3 9 0 -6.938570 -0.986911 -1.491856 4 8 0 -0.783426 0.307259 -1.221413 5 7 0 -2.204349 2.004705 0.784754 6 7 0 1.569342 -1.036723 0.238612 7 7 0 -1.995102 2.742727 -0.324982 8 7 0 -3.830409 3.466190 0.764813 9 7 0 8.697220 0.779594 -1.731493 10 6 0 -1.506736 -0.179297 -0.116406 11 6 0 -0.867495 -1.537584 0.291271 12 6 0 -1.388215 0.834179 1.047329 13 6 0 -2.976245 -0.397459 -0.489805 14 6 0 -0.783599 -2.491050 -0.903337 15 6 0 0.498881 -1.349173 0.899724 16 6 0 -3.934664 -0.764733 0.452957 17 6 0 -3.420155 -0.237163 -1.803063 18 6 0 2.669323 -0.932466 1.066505 19 6 0 -5.270034 -0.968931 0.152504 20 6 0 -4.751858 -0.433019 -2.158325 21 6 0 -3.307286 2.438490 1.413042 22 6 0 2.416521 -1.173441 2.389564 23 6 0 -5.651665 -0.795639 -1.169312 24 6 0 3.974131 -0.574148 0.479264 25 6 0 -2.994011 3.608050 -0.292446 26 6 0 5.158287 -0.666346 1.223000 27 6 0 4.034612 -0.132206 -0.848692 28 6 0 6.375595 -0.317023 0.660438 29 6 0 5.247459 0.218127 -1.422657 30 6 0 6.421303 0.127377 -0.666620 31 6 0 7.681992 0.488637 -1.256365 32 1 0 -1.519274 -1.969127 1.058059 33 1 0 -0.343965 1.144549 1.132521 34 1 0 -1.719487 0.407384 1.993866 35 1 0 -0.125534 -2.073299 -1.665966 36 1 0 -1.773751 -2.651125 -1.335997 37 1 0 -0.383484 -3.455191 -0.582654 38 1 0 -1.026873 1.241999 -1.341428 39 1 0 -2.694949 0.040059 -2.559036 40 1 0 -5.980308 -1.249770 0.919863 41 1 0 -5.093317 -0.309600 -3.178867 42 1 0 -3.675410 1.985404 2.323075 43 1 0 3.095860 -1.143134 3.228504 44 1 0 -3.115506 4.364826 -1.054043 45 1 0 5.135509 -1.024675 2.246337 46 1 0 3.117815 -0.064997 -1.422293 47 1 0 7.289746 -0.391575 1.238398 48 1 0 5.291157 0.562308 -2.449850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445421 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531040 4.239654 6.295539 0.000000 5 N 4.975627 3.364838 6.045293 2.987482 0.000000 6 N 2.561240 5.341589 8.682255 3.077901 4.877427 7 N 5.885768 4.489159 6.301561 2.864132 1.349064 8 N 7.045251 4.506618 5.880759 4.817472 2.186414 9 N 9.345174 12.848763 15.737086 9.506099 11.255069 10 C 3.802561 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114587 6.351436 2.387201 3.818183 12 C 3.569870 2.876205 6.369479 2.406367 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138206 6.363368 2.816329 5.007993 15 C 1.744520 4.162376 7.820906 2.981158 4.309196 16 C 5.225503 1.351396 3.585403 3.725987 3.282357 17 C 6.219732 3.611926 3.610847 2.754460 3.633312 18 C 2.534987 6.261311 9.942825 4.323535 5.697283 19 C 6.536945 2.337041 2.342702 4.862712 4.317486 20 C 7.373947 4.107466 2.352166 4.144185 4.592822 21 C 5.820468 3.388502 5.775641 4.225206 1.341412 22 C 1.715253 6.012496 10.130051 5.046909 5.833393 23 C 7.480777 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642671 11.096969 5.128696 6.702046 25 C 7.009196 4.999574 6.173475 4.079815 2.086778 26 C 4.698378 8.733091 12.401901 6.498232 7.844424 27 C 4.972925 8.058701 11.025194 4.852375 6.794054 28 C 6.073654 10.008241 13.503633 7.428504 8.889393 29 C 6.290333 9.423629 12.245661 6.034900 7.974582 30 C 6.755898 10.316954 13.431636 7.228296 8.946101 31 C 8.189581 11.715886 14.696718 8.467432 10.208054 32 H 2.789336 2.387928 6.069233 3.304451 4.041704 33 H 3.266286 3.868750 7.410755 2.536766 2.078903 34 H 3.217829 2.282791 6.429086 3.350262 2.061184 35 H 4.400575 4.968491 6.901306 2.509484 5.192073 36 H 4.818511 3.951877 5.428560 3.121844 5.134175 37 H 3.891684 4.675447 7.063159 3.837187 5.915727 38 H 5.159578 4.537279 6.319718 0.973349 2.547317 39 H 6.419042 4.489470 4.494647 2.348309 3.909150 40 H 6.954448 2.580191 2.608400 5.832409 4.986756 41 H 8.326223 5.190388 2.590311 4.773605 5.423323 42 H 5.678144 2.970646 5.834087 4.872693 2.128573 43 H 2.451379 6.819468 11.090356 6.079002 6.631216 44 H 7.964993 5.998657 6.591554 4.682997 3.127547 45 H 4.424013 8.706445 12.639577 6.988070 8.073839 46 H 4.904933 7.434770 10.098794 3.924106 6.122103 47 H 6.774503 10.870083 14.500127 8.468479 9.802336 48 H 7.116490 9.901223 12.364629 6.202795 8.290101 6 7 8 9 10 6 N 0.000000 7 N 5.225623 0.000000 8 N 7.050561 2.253753 0.000000 9 N 7.614917 10.961656 13.053383 0.000000 10 C 3.213015 2.969887 4.411981 10.375388 0.000000 11 C 2.488334 4.469041 5.834454 10.047121 1.555562 12 C 3.591857 2.427778 3.601611 10.461397 1.547727 13 C 4.647753 3.294021 4.151077 11.798179 1.531822 14 C 2.992565 5.403208 6.895975 10.063244 2.546839 15 C 1.296372 4.946059 6.476779 8.869482 2.534488 16 C 5.514889 4.082813 4.243681 12.912058 2.561590 17 C 5.450028 3.618735 4.525165 12.160167 2.551339 18 C 1.380664 6.099191 7.854024 6.862615 4.405225 19 C 6.840254 4.972885 4.702951 14.201794 3.854640 20 C 6.787292 4.587615 4.959600 13.510378 3.842477 21 C 6.102286 2.198889 1.322885 12.519912 3.526188 22 C 2.315815 6.493655 7.949222 7.761742 4.760268 23 C 7.360932 5.157846 5.022051 14.446034 4.320756 24 C 2.460670 6.876061 8.792992 5.387730 5.527262 25 C 6.533003 1.321992 1.355537 12.114285 4.072711 26 C 3.739884 8.073971 9.903759 4.831544 6.815699 27 C 2.842171 6.700520 8.798318 4.832249 5.589722 28 C 4.878112 8.966699 10.885132 3.509109 7.921717 29 C 4.226465 7.748108 9.886487 3.508771 6.890819 30 C 5.071105 8.820014 10.876316 2.595985 7.953023 31 C 6.475042 9.979706 12.061772 1.158054 9.283230 32 H 3.328726 4.933638 5.913544 10.941380 2.140798 33 H 3.036077 2.721165 4.204820 9.490985 2.159727 34 H 3.997844 3.302551 3.914442 11.069083 2.200615 35 H 2.752183 5.337381 7.093710 9.272770 2.810000 36 H 4.032611 5.492248 6.787104 11.025764 2.769229 37 H 3.215120 6.409204 7.848724 10.085257 3.494362 38 H 3.798609 2.054949 4.152480 9.742892 1.936758 39 H 5.212530 3.575639 4.906690 11.446102 2.725144 40 H 7.583318 5.776810 5.185208 15.052503 4.715148 41 H 7.523223 5.201951 5.603939 13.908995 4.717967 42 H 6.402004 3.226325 2.155210 13.075758 3.916650 43 H 3.358726 7.324280 8.676914 7.724874 5.770728 44 H 7.266051 2.101914 2.151016 12.363386 4.910841 45 H 4.092512 8.464668 10.136590 5.635982 7.100467 46 H 2.469945 5.935429 8.095092 5.651433 4.806753 47 H 5.842843 9.923528 11.779833 3.488964 8.902732 48 H 4.861752 7.896763 10.097997 3.487766 7.225391 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889627 3.861742 2.489913 0.000000 16 C 3.167170 3.064995 1.393648 3.840431 4.494162 17 C 3.548719 3.660777 1.395492 3.583425 4.888810 18 C 3.670999 4.425496 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829520 20 C 4.723226 4.816233 2.436807 4.643012 6.145020 21 C 4.797929 2.527923 3.431184 6.002913 5.394145 22 C 3.914102 4.506457 6.162373 4.777035 2.434717 23 C 5.056884 5.074131 2.788933 5.161708 6.512798 24 C 4.940130 5.573225 7.019832 5.312447 3.585360 25 C 5.598245 3.473894 4.010408 6.515990 6.180261 26 C 6.159320 6.718566 8.317248 6.569389 4.720257 27 C 5.225442 5.825449 7.025047 5.364913 4.127876 28 C 7.354482 7.858225 9.422656 7.643680 5.971462 29 C 6.588833 7.107216 8.299305 6.631968 5.513518 30 C 7.537653 8.026566 9.413853 7.669603 6.301485 31 C 8.921573 9.364564 10.722444 8.981614 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189937 2.642581 34 H 2.721695 1.089874 2.897557 4.203640 3.033776 35 H 2.160619 4.172501 3.509751 1.090490 2.738069 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722375 38 H 3.227567 2.450112 2.685729 3.766532 3.750315 39 H 3.735344 3.917148 2.133604 3.577864 4.908517 40 H 5.159344 5.044443 3.426075 5.645407 6.479983 41 H 5.604228 5.735568 3.423560 5.339515 6.999164 42 H 4.942071 2.860787 3.752220 6.229843 5.529018 43 H 4.948850 5.364161 7.159073 5.825736 3.494277 44 H 6.457699 4.456991 4.797616 7.243172 7.037812 45 H 6.334147 6.888537 8.583731 6.863421 4.839110 46 H 4.581212 5.216499 6.173948 4.623427 3.728228 47 H 8.291620 8.766184 10.410442 8.612417 6.866406 48 H 7.060614 7.544414 8.550606 6.972615 6.151367 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767540 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402353 4.185115 6.870465 4.129390 4.804895 22 C 6.652446 7.247173 1.368380 8.008083 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911134 7.745839 1.475048 9.258359 9.116999 25 C 4.534500 4.153218 7.384875 5.130986 4.785579 26 C 9.126029 9.106642 2.508038 10.487488 10.473719 27 C 8.099613 7.516341 2.484433 9.395687 8.888627 28 C 10.322060 10.101085 3.778904 11.674916 11.479508 29 C 9.423127 8.687895 3.763851 10.700836 10.047464 30 C 10.454442 9.913560 4.266655 11.771160 11.286220 31 C 11.808446 11.139269 5.704569 13.109706 12.500544 32 H 2.766012 3.846955 4.314983 3.986054 4.811897 33 H 4.123140 4.470987 3.660362 5.449164 5.722579 34 H 2.941984 4.210034 4.681543 4.229805 5.209822 35 H 4.551006 3.774218 4.071747 5.567077 4.933134 36 H 3.380588 2.959056 5.335420 4.155648 3.803333 37 H 4.574050 4.589823 4.289930 5.531755 5.540664 38 H 3.962580 2.851109 4.918160 5.012431 4.165156 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656691 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335837 4.693610 7.095672 3.997788 5.204849 43 H 7.568033 8.282265 2.213721 8.915173 9.545097 44 H 5.408738 4.672488 8.125409 5.877646 5.188102 45 H 9.249422 9.498273 2.735431 10.614263 10.840255 46 H 7.331006 6.551310 2.673530 8.582138 7.912581 47 H 11.258043 11.134464 4.655150 12.619849 12.511581 48 H 9.762330 8.771798 4.633909 10.984339 10.096426 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756496 8.826322 0.000000 24 C 7.935172 2.536641 9.768460 0.000000 25 C 2.091578 7.702578 5.217710 8.163414 0.000000 26 C 9.018983 3.022466 11.072260 1.401382 9.328827 27 C 8.101073 3.766788 9.714263 1.400870 7.981258 28 C 10.095417 4.404270 12.175059 2.421976 10.203123 29 C 9.281964 4.948101 10.949101 2.422059 8.982805 30 C 10.213309 5.202948 12.118631 2.791745 10.045060 31 C 11.475708 6.616683 13.395647 4.229676 11.164091 32 H 4.769706 4.230426 4.838896 5.697233 5.924831 33 H 3.245650 3.817528 6.102003 4.693252 3.888716 34 H 2.642699 4.445463 5.187966 5.972830 4.134719 35 H 6.321399 4.870227 5.693612 4.863817 6.510949 36 H 5.984407 5.798425 4.302189 6.375511 6.461834 37 H 6.875093 4.677659 5.930525 5.330749 7.535811 38 H 3.770806 5.622421 5.056708 5.623464 3.250876 39 H 4.680259 7.217226 3.372224 7.354260 4.237620 40 H 4.581652 8.524822 2.163075 9.987064 5.829758 41 H 5.641589 9.388893 2.141564 9.781130 5.299669 42 H 1.081186 6.862532 4.882269 8.274443 3.152496 43 H 7.558057 1.079927 9.796977 2.941670 8.488662 44 H 3.135930 8.551851 5.751156 8.775389 1.080509 45 H 9.163443 2.726819 11.317343 2.162018 9.695188 46 H 7.455769 4.031218 8.803500 2.146726 7.219574 47 H 10.969815 5.068019 13.169679 3.406306 11.139845 48 H 9.611202 5.890355 11.100863 3.406729 9.087076 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455154 1.437931 32 H 6.805459 6.152692 8.075674 7.531713 8.391818 33 H 5.793299 4.972650 6.892862 6.217010 7.073924 34 H 7.003635 6.440570 8.236088 7.761880 8.569075 35 H 6.184207 4.662895 7.124699 5.846271 6.978735 36 H 7.651207 6.349763 8.708939 7.585348 8.679115 37 H 6.461368 5.534670 7.555033 6.775425 7.690707 38 H 6.962347 5.267813 7.825251 6.357842 7.561288 39 H 8.745063 6.945643 9.631578 8.025267 9.311011 40 H 11.157983 10.231098 12.393775 11.563083 12.578292 41 H 11.162396 9.422328 12.094472 10.502115 11.793592 42 H 9.288495 8.601675 10.444531 9.837243 10.692714 43 H 2.915986 4.304272 4.246656 5.302425 5.276813 44 H 9.947526 8.449240 10.721015 9.341851 10.443026 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874845 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399582 3.328945 0.000000 34 H 9.947784 2.561958 1.782522 0.000000 35 H 8.227317 3.061646 4.270104 4.699878 0.000000 36 H 9.963710 2.502275 4.748158 4.521660 1.777465 37 H 9.003309 2.488040 4.909277 4.831444 1.774747 38 H 8.741802 4.038729 2.568323 3.507205 3.450933 39 H 10.468003 4.301443 4.513825 4.670693 3.444671 40 H 13.943331 4.520775 6.127508 4.696195 6.453147 41 H 12.943790 5.786134 6.577154 6.217231 5.484376 42 H 12.001803 4.678408 3.636341 2.534593 6.707245 43 H 6.618862 5.166485 4.632390 5.207303 5.932827 44 H 11.473959 6.864976 4.778356 5.186518 7.124875 45 H 4.587331 6.825697 5.997563 7.007532 6.639601 46 H 4.600625 5.592893 4.469228 5.940772 3.822560 47 H 2.674411 8.950979 7.787454 9.076086 8.139404 48 H 2.673186 8.068181 6.702760 8.301791 6.074655 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964123 4.801384 0.000000 39 H 3.096273 4.633113 2.389499 0.000000 40 H 4.974719 6.200475 5.988228 4.955803 0.000000 41 H 4.460766 6.230377 4.724363 2.501723 4.297704 42 H 6.205039 6.991432 4.582137 5.346089 4.212827 43 H 6.842647 5.654766 6.600763 8.272185 9.365791 44 H 7.148663 8.296917 3.767895 4.598422 6.605080 45 H 7.950869 6.661073 7.482300 9.248857 11.196946 46 H 5.533798 4.945453 4.346632 5.923803 9.469172 47 H 9.689171 8.460522 8.859470 10.691162 13.301590 48 H 7.840902 7.199185 6.450432 8.003909 11.903131 41 42 43 44 45 41 H 0.000000 42 H 6.127713 0.000000 43 H 10.431290 7.513831 0.000000 44 H 5.502442 4.168940 9.341248 0.000000 45 H 11.600563 9.311217 2.266904 10.393194 0.000000 46 H 8.400480 8.023704 4.774179 7.655928 4.295453 47 H 13.147593 11.272142 4.702557 11.668243 2.461197 48 H 10.446482 10.256965 6.322307 9.331635 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306017171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 2631 2174. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000715 -0.000002898 -0.000001955 2 9 0.000000538 -0.000002414 -0.000000108 3 9 -0.000000320 0.000001280 0.000000657 4 8 -0.000000300 0.000001392 0.000000642 5 7 0.000000003 -0.000001189 0.000003119 6 7 0.000000087 -0.000000067 -0.000001521 7 7 0.000000100 0.000000620 0.000004192 8 7 0.000000389 -0.000000872 0.000005685 9 7 -0.000000550 0.000002777 -0.000001102 10 6 0.000000000 -0.000000040 0.000000269 11 6 0.000000169 -0.000000349 -0.000001564 12 6 0.000000242 -0.000001514 0.000001474 13 6 -0.000000120 0.000000353 0.000000403 14 6 -0.000000045 0.000000999 -0.000002751 15 6 0.000000458 -0.000001276 -0.000001715 16 6 0.000000150 -0.000000885 0.000000185 17 6 -0.000000433 0.000001931 0.000000668 18 6 0.000000278 -0.000000979 -0.000001716 19 6 0.000000088 -0.000000603 0.000000215 20 6 -0.000000562 0.000002255 0.000000765 21 6 -0.000000105 -0.000002110 0.000003689 22 6 0.000000726 -0.000003037 -0.000001958 23 6 -0.000000188 0.000000982 0.000000627 24 6 0.000000145 -0.000000280 -0.000001631 25 6 -0.000000912 -0.000000448 0.000004909 26 6 0.000000372 -0.000001115 -0.000002023 27 6 -0.000000211 0.000001293 -0.000001114 28 6 0.000000144 -0.000000336 -0.000001874 29 6 -0.000000379 0.000002079 -0.000000953 30 6 -0.000000178 0.000001321 -0.000001366 31 6 -0.000000287 0.000002031 -0.000001344 32 1 0.000000377 -0.000001428 -0.000001877 33 1 0.000000217 -0.000001441 0.000001590 34 1 0.000000464 -0.000002607 0.000001058 35 1 -0.000000270 0.000002006 -0.000002399 36 1 -0.000000139 0.000001464 -0.000002689 37 1 0.000000114 0.000000662 -0.000004028 38 1 -0.000000430 0.000001555 0.000001881 39 1 -0.000000658 0.000002916 0.000000832 40 1 0.000000339 -0.000001598 0.000000099 41 1 -0.000000781 0.000003489 0.000001023 42 1 0.000000429 -0.000003144 0.000003467 43 1 0.000000905 -0.000003773 -0.000002071 44 1 -0.000000570 0.000001038 0.000006281 45 1 0.000000653 -0.000002347 -0.000002433 46 1 -0.000000343 0.000001926 -0.000000768 47 1 0.000000350 -0.000000965 -0.000002204 48 1 -0.000000670 0.000003350 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006281 RMS 0.000001718 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 0.000000064 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 4.00D-11 DEPred=-2.14D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-9.63646549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40762 0.59238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 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0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.906417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550223 2.613110 2 9 0 -3.555637 -0.925037 1.740166 3 9 0 -6.938570 -0.986903 -1.491858 4 8 0 -0.783426 0.307265 -1.221411 5 7 0 -2.204349 2.004703 0.784763 6 7 0 1.569342 -1.036722 0.238610 7 7 0 -1.995099 2.742731 -0.324968 8 7 0 -3.830412 3.466184 0.764823 9 7 0 8.697221 0.779588 -1.731495 10 6 0 -1.506735 -0.179296 -0.116406 11 6 0 -0.867494 -1.537584 0.291266 12 6 0 -1.388215 0.834175 1.047334 13 6 0 -2.976245 -0.397456 -0.489805 14 6 0 -0.783599 -2.491045 -0.903346 15 6 0 0.498881 -1.349175 0.899720 16 6 0 -3.934663 -0.764736 0.452955 17 6 0 -3.420155 -0.237152 -1.803063 18 6 0 2.669323 -0.932466 1.066503 19 6 0 -5.270034 -0.968933 0.152502 20 6 0 -4.751859 -0.433006 -2.158325 21 6 0 -3.307290 2.438481 1.413048 22 6 0 2.416520 -1.173446 2.389562 23 6 0 -5.651666 -0.795632 -1.169313 24 6 0 3.974131 -0.574149 0.479263 25 6 0 -2.994012 3.608050 -0.292433 26 6 0 5.158282 -0.666307 1.223012 27 6 0 4.034618 -0.132247 -0.848706 28 6 0 6.375591 -0.316986 0.660449 29 6 0 5.247465 0.218084 -1.422672 30 6 0 6.421304 0.127373 -0.666622 31 6 0 7.681993 0.488632 -1.256368 32 1 0 -1.519274 -1.969130 1.058052 33 1 0 -0.343966 1.144545 1.132527 34 1 0 -1.719487 0.407377 1.993869 35 1 0 -0.125534 -2.073291 -1.665974 36 1 0 -1.773750 -2.651120 -1.336005 37 1 0 -0.383482 -3.455187 -0.582667 38 1 0 -1.026871 1.242006 -1.341422 39 1 0 -2.694951 0.040074 -2.559034 40 1 0 -5.980307 -1.249775 0.919860 41 1 0 -5.093319 -0.309581 -3.178865 42 1 0 -3.675417 1.985390 2.323077 43 1 0 3.095859 -1.143144 3.228503 44 1 0 -3.115506 4.364830 -1.054026 45 1 0 5.135501 -1.024601 2.246361 46 1 0 3.117825 -0.065067 -1.422318 47 1 0 7.289737 -0.391507 1.238420 48 1 0 5.291168 0.562233 -2.449875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531037 4.239653 6.295540 0.000000 5 N 4.975622 3.364840 6.045292 2.987482 0.000000 6 N 2.561240 5.341587 8.682256 3.077901 4.877427 7 N 5.885762 4.489163 6.301564 2.864133 1.349064 8 N 7.045246 4.506619 5.880751 4.817470 2.186414 9 N 9.345175 12.848763 15.737087 9.506100 11.255074 10 C 3.802559 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351436 2.387200 3.818182 12 C 3.569866 2.876206 6.369479 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138204 6.363369 2.816329 5.007993 15 C 1.744520 4.162374 7.820906 2.981157 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282358 17 C 6.219732 3.611926 3.610847 2.754461 3.633310 18 C 2.534987 6.261309 9.942825 4.323535 5.697281 19 C 6.536942 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592821 21 C 5.820464 3.388501 5.775632 4.225204 1.341412 22 C 1.715252 6.012493 10.130051 5.046908 5.833390 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642670 11.096969 5.128696 6.702046 25 C 7.009191 4.999576 6.173471 4.079813 2.086778 26 C 4.698378 8.733085 12.401901 6.498226 7.844405 27 C 4.972927 8.058706 11.025196 4.852383 6.794077 28 C 6.073655 10.008236 13.503633 7.428499 8.889379 29 C 6.290334 9.423634 12.245662 6.034907 7.974604 30 C 6.755899 10.316954 13.431637 7.228297 8.946104 31 C 8.189582 11.715887 14.696719 8.467433 10.208058 32 H 2.789336 2.387925 6.069233 3.304451 4.041703 33 H 3.266280 3.868750 7.410754 2.536766 2.078903 34 H 3.217824 2.282792 6.429085 3.350262 2.061184 35 H 4.400577 4.968489 6.901306 2.509484 5.192073 36 H 4.818512 3.951875 5.428561 3.121845 5.134176 37 H 3.891687 4.675444 7.063161 3.837186 5.915727 38 H 5.159574 4.537281 6.319719 0.973349 2.547317 39 H 6.419042 4.489470 4.494647 2.348309 3.909148 40 H 6.954446 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423321 42 H 5.678141 2.970642 5.834074 4.872690 2.128573 43 H 2.451378 6.819465 11.090355 6.079002 6.631214 44 H 7.964988 5.998660 6.591552 4.682996 3.127547 45 H 4.424013 8.706435 12.639576 6.988061 8.073806 46 H 4.904934 7.434779 10.098797 3.924124 6.122147 47 H 6.774503 10.870075 14.500126 8.468471 9.802311 48 H 7.116491 9.901231 12.364631 6.202807 8.290137 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050560 2.253753 0.000000 9 N 7.614917 10.961658 13.053390 0.000000 10 C 3.213015 2.969889 4.411979 10.375389 0.000000 11 C 2.488334 4.469042 5.834452 10.047121 1.555562 12 C 3.591857 2.427778 3.601611 10.461401 1.547727 13 C 4.647753 3.294025 4.151073 11.798180 1.531822 14 C 2.992565 5.403209 6.895972 10.063241 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082818 4.243679 12.912059 2.561590 17 C 5.450029 3.618737 4.525157 12.160169 2.551339 18 C 1.380664 6.099188 7.854023 6.862615 4.405224 19 C 6.840253 4.972889 4.702946 14.201795 3.854640 20 C 6.787293 4.587618 4.959591 13.510379 3.842477 21 C 6.102285 2.198889 1.322884 12.519919 3.526185 22 C 2.315815 6.493651 7.949220 7.761743 4.760267 23 C 7.360932 5.157850 5.022044 14.446035 4.320756 24 C 2.460670 6.876059 8.792992 5.387730 5.527262 25 C 6.533002 1.321992 1.355537 12.114291 4.072709 26 C 3.739886 8.073948 9.903739 4.831544 6.815694 27 C 2.842168 6.700544 8.798345 4.832249 5.589729 28 C 4.878114 8.966680 10.885116 3.509108 7.921712 29 C 4.226463 7.748131 9.886513 3.508771 6.890825 30 C 5.071104 8.820015 10.876322 2.595985 7.953024 31 C 6.475042 9.979708 12.061779 1.158054 9.283231 32 H 3.328726 4.933639 5.913542 10.941380 2.140798 33 H 3.036077 2.721163 4.204821 9.490989 2.159727 34 H 3.997843 3.302551 3.914442 11.069087 2.200615 35 H 2.752184 5.337382 7.093707 9.272768 2.810000 36 H 4.032611 5.492251 6.787101 11.025761 2.769230 37 H 3.215119 6.409206 7.848722 10.085252 3.494362 38 H 3.798608 2.054950 4.152478 9.742893 1.936758 39 H 5.212532 3.575640 4.906682 11.446104 2.725144 40 H 7.583317 5.776815 5.185205 15.052503 4.715148 41 H 7.523225 5.201953 5.603928 13.908996 4.717967 42 H 6.402004 3.226326 2.155210 13.075767 3.916646 43 H 3.358726 7.324277 8.676914 7.724878 5.770727 44 H 7.266049 2.101914 2.151016 12.363391 4.910840 45 H 4.092518 8.464631 10.136552 5.635981 7.100458 46 H 2.469938 5.935478 8.095141 5.651433 4.806767 47 H 5.842845 9.923498 11.779804 3.488964 8.902725 48 H 4.861748 7.896802 10.098041 3.487767 7.225402 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507546 2.889626 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840430 4.494161 17 C 3.548720 3.660776 1.395492 3.583428 4.888811 18 C 3.670999 4.425495 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829519 20 C 4.723227 4.816232 2.436807 4.643015 6.145021 21 C 4.797926 2.527923 3.431178 6.002910 5.394144 22 C 3.914102 4.506454 6.162372 4.777035 2.434717 23 C 5.056884 5.074131 2.788933 5.161709 6.512798 24 C 4.940130 5.573225 7.019832 5.312446 3.585360 25 C 5.598243 3.473894 4.010405 6.515988 6.180260 26 C 6.159323 6.718552 8.317245 6.569400 4.720259 27 C 5.225439 5.825466 7.025052 5.364898 4.127874 28 C 7.354484 7.858214 9.422653 7.643689 5.971464 29 C 6.588830 7.107233 8.299310 6.631954 5.513516 30 C 7.537653 8.026569 9.413854 7.669601 6.301485 31 C 8.921572 9.364567 10.722445 8.981611 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721694 1.089874 2.897557 4.203640 3.033775 35 H 2.160619 4.172501 3.509751 1.090490 2.738069 36 H 2.170086 4.239838 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766532 3.750314 39 H 3.735346 3.917147 2.133605 3.577868 4.908519 40 H 5.159343 5.044443 3.426075 5.645406 6.479982 41 H 5.604230 5.735567 3.423560 5.339519 6.999165 42 H 4.942067 2.860787 3.752213 6.229838 5.529017 43 H 4.948849 5.364160 7.159072 5.825736 3.494277 44 H 6.457697 4.456991 4.797615 7.243171 7.037810 45 H 6.334153 6.888511 8.583725 6.863443 4.839115 46 H 4.581205 5.216533 6.173958 4.623398 3.728225 47 H 8.291623 8.766166 10.410437 8.612431 6.866409 48 H 7.060609 7.544440 8.550614 6.972593 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402348 4.185107 6.870464 4.129383 4.804885 22 C 6.652444 7.247173 1.368380 8.008082 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745840 1.475048 9.258358 9.117000 25 C 4.534499 4.153213 7.384873 5.130985 4.785573 26 C 9.126025 9.106640 2.508038 10.487485 10.473718 27 C 8.099617 7.516345 2.484433 9.395691 8.888630 28 C 10.322057 10.101084 3.778904 11.674914 11.479507 29 C 9.423131 8.687899 3.763851 10.700839 10.047467 30 C 10.454442 9.913561 4.266655 11.771161 11.286221 31 C 11.808447 11.139270 5.704570 13.109706 12.500545 32 H 2.766010 3.846957 4.314983 3.986053 4.811898 33 H 4.123140 4.470986 3.660361 5.449164 5.722578 34 H 2.941984 4.210033 4.681542 4.229804 5.209821 35 H 4.551004 3.774219 4.071748 5.567077 4.933136 36 H 3.380587 2.959059 5.335420 4.155648 3.803337 37 H 4.574049 4.589826 4.289930 5.531756 5.540668 38 H 3.962582 2.851111 4.918158 5.012433 4.165157 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335829 4.693600 7.095673 3.997777 5.204837 43 H 7.568031 8.282265 2.213721 8.915172 9.545097 44 H 5.408739 4.672484 8.125406 5.877646 5.188098 45 H 9.249416 9.498271 2.735432 10.614259 10.840255 46 H 7.331014 6.551318 2.673530 8.582144 7.912586 47 H 11.258037 11.134462 4.655150 12.619844 12.511580 48 H 9.762337 8.771803 4.633909 10.984344 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756487 8.826322 0.000000 24 C 7.935174 2.536641 9.768460 0.000000 25 C 2.091578 7.702575 5.217706 8.163413 0.000000 26 C 9.018966 3.022464 11.072259 1.401382 9.328805 27 C 8.101098 3.766791 9.714266 1.400870 7.981285 28 C 10.095404 4.404270 12.175057 2.421976 10.203105 29 C 9.281989 4.948104 10.949103 2.422059 8.982832 30 C 10.213315 5.202950 12.118632 2.791745 10.045064 31 C 11.475716 6.616684 13.395647 4.229676 11.164096 32 H 4.769703 4.230426 4.838896 5.697233 5.924829 33 H 3.245652 3.817526 6.102003 4.693252 3.888716 34 H 2.642699 4.445461 5.187965 5.972830 4.134719 35 H 6.321395 4.870228 5.693612 4.863817 6.510946 36 H 5.984403 5.798425 4.302191 6.375511 6.461833 37 H 6.875090 4.677659 5.930527 5.330747 7.535809 38 H 3.770805 5.622418 5.056710 5.623462 3.250874 39 H 4.680251 7.217227 3.372224 7.354262 4.237613 40 H 4.581647 8.524820 2.163075 9.987063 5.829758 41 H 5.641579 9.388893 2.141564 9.781132 5.299661 42 H 1.081186 6.862533 4.882257 8.274446 3.152496 43 H 7.558058 1.079927 9.796976 2.941672 8.488661 44 H 3.135930 8.551848 5.751154 8.775388 1.080509 45 H 9.163410 2.726815 11.317341 2.162018 9.695149 46 H 7.455814 4.031223 8.803505 2.146726 7.219625 47 H 10.969791 5.068017 13.169677 3.406306 11.139815 48 H 9.611241 5.890359 11.100866 3.406729 9.087121 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805462 6.152689 8.075676 7.531710 8.391817 33 H 5.793281 4.972673 6.892849 6.217031 7.073927 34 H 7.003622 6.440586 8.236078 7.761894 8.569077 35 H 6.184218 4.662879 7.124708 5.846256 6.978733 36 H 7.651217 6.349750 8.708947 7.585335 8.679113 37 H 6.461384 5.534647 7.555045 6.775404 7.690702 38 H 6.962334 5.267828 7.825240 6.357855 7.561288 39 H 8.745063 6.945647 9.631578 8.025271 9.311012 40 H 11.157980 10.231101 12.393773 11.563085 12.578292 41 H 11.162397 9.422331 12.094473 10.502117 11.793593 42 H 9.288481 8.601699 10.444521 9.837267 10.692722 43 H 2.915983 4.304278 4.246655 5.302431 5.276817 44 H 9.947503 8.449268 10.720995 9.341878 10.443029 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399586 3.328944 0.000000 34 H 9.947787 2.561957 1.782522 0.000000 35 H 8.227314 3.061646 4.270104 4.699877 0.000000 36 H 9.963707 2.502275 4.748158 4.521660 1.777465 37 H 9.003303 2.488041 4.909276 4.831443 1.774747 38 H 8.741803 4.038729 2.568322 3.507205 3.450933 39 H 10.468004 4.301445 4.513824 4.670692 3.444674 40 H 13.943331 4.520773 6.127507 4.696194 6.453146 41 H 12.943791 5.786136 6.577153 6.217230 5.484378 42 H 12.001811 4.678404 3.636344 2.534593 6.707241 43 H 6.618866 5.166484 4.632389 5.207301 5.932827 44 H 11.473963 6.864975 4.778355 5.186518 7.124873 45 H 4.587331 6.825704 5.997531 7.007508 6.639623 46 H 4.600625 5.592886 4.469271 5.940801 3.822526 47 H 2.674411 8.950983 7.787431 9.076069 8.139419 48 H 2.673186 8.068176 6.702792 8.301814 6.074631 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801384 0.000000 39 H 3.096278 4.633117 2.389500 0.000000 40 H 4.974718 6.200474 5.988230 4.955803 0.000000 41 H 4.460770 6.230381 4.724364 2.501723 4.297704 42 H 6.205033 6.991427 4.582135 5.346080 4.212817 43 H 6.842647 5.654765 6.600761 8.272186 9.365789 44 H 7.148662 8.296915 3.767893 4.598416 6.605082 45 H 7.950890 6.661105 7.482280 9.248855 11.196941 46 H 5.533771 4.945410 4.346664 5.923811 9.469178 47 H 9.689185 8.460543 8.859453 10.691160 13.301586 48 H 7.840880 7.199152 6.450455 8.003915 11.903136 41 42 43 44 45 41 H 0.000000 42 H 6.127700 0.000000 43 H 10.431290 7.513833 0.000000 44 H 5.502436 4.168940 9.341246 0.000000 45 H 11.600564 9.311187 2.266891 10.393153 0.000000 46 H 8.400484 8.023745 4.774187 7.655980 4.295454 47 H 13.147592 11.272121 4.702553 11.668210 2.461196 48 H 10.446485 10.257001 6.322315 9.331682 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307800136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3343 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000725 -0.000003179 -0.000001981 2 9 0.000000514 -0.000002423 -0.000000062 3 9 -0.000000263 0.000001284 0.000000681 4 8 -0.000000339 0.000001401 0.000000640 5 7 0.000000105 -0.000001200 0.000003045 6 7 0.000000390 -0.000000184 -0.000001510 7 7 -0.000000288 0.000000230 0.000003873 8 7 -0.000000022 -0.000001234 0.000005209 9 7 -0.000000487 0.000002753 -0.000001165 10 6 0.000000076 -0.000000004 0.000000288 11 6 0.000000171 -0.000000438 -0.000001572 12 6 0.000000209 -0.000001379 0.000001481 13 6 -0.000000059 0.000000383 0.000000331 14 6 -0.000000048 0.000000988 -0.000002746 15 6 0.000000192 -0.000001098 -0.000001587 16 6 0.000000097 -0.000000905 0.000000243 17 6 -0.000000520 0.000001934 0.000000584 18 6 0.000000404 -0.000001094 -0.000001687 19 6 0.000000064 -0.000000601 0.000000213 20 6 -0.000000529 0.000002244 0.000000833 21 6 0.000000123 -0.000001918 0.000003979 22 6 0.000000756 -0.000002724 -0.000002128 23 6 -0.000000220 0.000000997 0.000000530 24 6 0.000000079 -0.000000330 -0.000001623 25 6 -0.000000401 0.000000107 0.000005431 26 6 0.000000233 -0.000001126 -0.000002111 27 6 -0.000000228 0.000001283 -0.000000943 28 6 0.000000175 -0.000000430 -0.000001720 29 6 -0.000000587 0.000002119 -0.000001019 30 6 -0.000000228 0.000001257 -0.000001330 31 6 -0.000000154 0.000002153 -0.000001347 32 1 0.000000410 -0.000001432 -0.000001906 33 1 0.000000211 -0.000001432 0.000001595 34 1 0.000000455 -0.000002615 0.000001062 35 1 -0.000000256 0.000002024 -0.000002403 36 1 -0.000000154 0.000001478 -0.000002688 37 1 0.000000109 0.000000667 -0.000004019 38 1 -0.000000453 0.000001560 0.000001904 39 1 -0.000000635 0.000002905 0.000000854 40 1 0.000000340 -0.000001595 0.000000106 41 1 -0.000000778 0.000003478 0.000001042 42 1 0.000000418 -0.000003158 0.000003504 43 1 0.000000894 -0.000003736 -0.000002088 44 1 -0.000000589 0.000001002 0.000006252 45 1 0.000000668 -0.000002399 -0.000002457 46 1 -0.000000315 0.000001978 -0.000000762 47 1 0.000000376 -0.000001002 -0.000002244 48 1 -0.000000643 0.000003409 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000042 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -3.00D-11 DEPred=-2.91D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.33934553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 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0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12062 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D106 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.197979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550221 2.613113 2 9 0 -3.555636 -0.925025 1.740172 3 9 0 -6.938573 -0.986913 -1.491848 4 8 0 -0.783428 0.307255 -1.221418 5 7 0 -2.204346 2.004706 0.784748 6 7 0 1.569341 -1.036723 0.238612 7 7 0 -1.995101 2.742725 -0.324990 8 7 0 -3.830402 3.466195 0.764810 9 7 0 8.697220 0.779599 -1.731488 10 6 0 -1.506736 -0.179299 -0.116409 11 6 0 -0.867495 -1.537585 0.291269 12 6 0 -1.388213 0.834179 1.047324 13 6 0 -2.976247 -0.397461 -0.489804 14 6 0 -0.783599 -2.491052 -0.903338 15 6 0 0.498880 -1.349174 0.899723 16 6 0 -3.934663 -0.764733 0.452959 17 6 0 -3.420158 -0.237167 -1.803063 18 6 0 2.669322 -0.932465 1.066505 19 6 0 -5.270034 -0.968931 0.152509 20 6 0 -4.751862 -0.433023 -2.158322 21 6 0 -3.307280 2.438495 1.413039 22 6 0 2.416520 -1.173443 2.389564 23 6 0 -5.651668 -0.795641 -1.169307 24 6 0 3.974130 -0.574147 0.479265 25 6 0 -2.994008 3.608050 -0.292452 26 6 0 5.158287 -0.666356 1.222999 27 6 0 4.034610 -0.132192 -0.848686 28 6 0 6.375596 -0.317033 0.660437 29 6 0 5.247457 0.218142 -1.422650 30 6 0 6.421302 0.127380 -0.666616 31 6 0 7.681992 0.488641 -1.256361 32 1 0 -1.519274 -1.969128 1.058057 33 1 0 -0.343963 1.144549 1.132514 34 1 0 -1.719484 0.407386 1.993862 35 1 0 -0.125533 -2.073303 -1.665967 36 1 0 -1.773750 -2.651127 -1.335998 37 1 0 -0.383484 -3.455193 -0.582653 38 1 0 -1.026874 1.241995 -1.341434 39 1 0 -2.694954 0.040054 -2.559037 40 1 0 -5.980308 -1.249768 0.919870 41 1 0 -5.093323 -0.309605 -3.178863 42 1 0 -3.675402 1.985412 2.323074 43 1 0 3.095859 -1.143134 3.228504 44 1 0 -3.115503 4.364826 -1.054050 45 1 0 5.135510 -1.024696 2.246331 46 1 0 3.117812 -0.064974 -1.422285 47 1 0 7.289747 -0.391595 1.238395 48 1 0 5.291155 0.562333 -2.449840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531042 4.239654 6.295539 0.000000 5 N 4.975627 3.364839 6.045294 2.987482 0.000000 6 N 2.561240 5.341587 8.682256 3.077903 4.877424 7 N 5.885769 4.489159 6.301561 2.864131 1.349064 8 N 7.045250 4.506621 5.880765 4.817473 2.186414 9 N 9.345174 12.848760 15.737090 9.506101 11.255064 10 C 3.802562 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114587 6.351436 2.387201 3.818183 12 C 3.569871 2.876205 6.369479 2.406368 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138209 6.363370 2.816328 5.007993 15 C 1.744520 4.162374 7.820905 2.981160 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282358 17 C 6.219732 3.611927 3.610847 2.754460 3.633312 18 C 2.534987 6.261308 9.942825 4.323538 5.697280 19 C 6.536942 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144185 4.592823 21 C 5.820467 3.388505 5.775645 4.225207 1.341412 22 C 1.715253 6.012493 10.130050 5.046912 5.833392 23 C 7.480775 3.588196 1.340426 4.991879 4.852247 24 C 3.981016 7.642668 11.096970 5.128698 6.702042 25 C 7.009197 4.999576 6.173478 4.079815 2.086778 26 C 4.698377 8.733089 12.401902 6.498236 7.844425 27 C 4.972925 8.058697 11.025196 4.852374 6.794042 28 C 6.073654 10.008239 13.503635 7.428508 8.889394 29 C 6.290332 9.423626 12.245663 6.034899 7.974571 30 C 6.755897 10.316951 13.431639 7.228298 8.946095 31 C 8.189581 11.715884 14.696722 8.467435 10.208048 32 H 2.789335 2.387928 6.069231 3.304451 4.041704 33 H 3.266287 3.868750 7.410755 2.536767 2.078903 34 H 3.217828 2.282791 6.429085 3.350262 2.061184 35 H 4.400574 4.968494 6.901310 2.509483 5.192073 36 H 4.818511 3.951881 5.428563 3.121842 5.134176 37 H 3.891683 4.675448 7.063160 3.837186 5.915727 38 H 5.159580 4.537280 6.319718 0.973349 2.547316 39 H 6.419043 4.489471 4.494647 2.348308 3.909150 40 H 6.954444 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423323 42 H 5.678142 2.970650 5.834092 4.872694 2.128573 43 H 2.451379 6.819464 11.090354 6.079005 6.631215 44 H 7.964994 5.998659 6.591558 4.682997 3.127547 45 H 4.424013 8.706443 12.639576 6.988076 8.073846 46 H 4.904932 7.434765 10.098796 3.924102 6.122086 47 H 6.774503 10.870081 14.500128 8.468484 9.802339 48 H 7.116489 9.901219 12.364633 6.202793 8.290086 6 7 8 9 10 6 N 0.000000 7 N 5.225621 0.000000 8 N 7.050559 2.253753 0.000000 9 N 7.614917 10.961652 13.053375 0.000000 10 C 3.213015 2.969887 4.411983 10.375388 0.000000 11 C 2.488334 4.469041 5.834456 10.047122 1.555562 12 C 3.591854 2.427778 3.601612 10.461393 1.547727 13 C 4.647754 3.294022 4.151081 11.798180 1.531823 14 C 2.992566 5.403207 6.895978 10.063246 2.546839 15 C 1.296372 4.946059 6.476779 8.869482 2.534488 16 C 5.514888 4.082814 4.243686 12.912058 2.561590 17 C 5.450030 3.618735 4.525169 12.160172 2.551339 18 C 1.380664 6.099190 7.854021 6.862615 4.405225 19 C 6.840254 4.972885 4.702956 14.201795 3.854640 20 C 6.787294 4.587615 4.959605 13.510383 3.842477 21 C 6.102282 2.198889 1.322885 12.519904 3.526190 22 C 2.315815 6.493656 7.949219 7.761742 4.760269 23 C 7.360932 5.157847 5.022057 14.446037 4.320756 24 C 2.460670 6.876058 8.792986 5.387730 5.527261 25 C 6.533001 1.321992 1.355537 12.114280 4.072712 26 C 3.739882 8.073974 9.903759 4.831544 6.815700 27 C 2.842172 6.700509 8.798305 4.832249 5.589719 28 C 4.878111 8.966702 10.885132 3.509109 7.921718 29 C 4.226466 7.748098 9.886473 3.508771 6.890816 30 C 5.071104 8.820010 10.876309 2.595985 7.953023 31 C 6.475042 9.979703 12.061765 1.158054 9.283229 32 H 3.328726 4.933638 5.913547 10.941381 2.140798 33 H 3.036073 2.721166 4.204819 9.490979 2.159727 34 H 3.997840 3.302552 3.914442 11.069078 2.200615 35 H 2.752184 5.337380 7.093713 9.272772 2.810000 36 H 4.032612 5.492247 6.787108 11.025765 2.769229 37 H 3.215121 6.409204 7.848727 10.085260 3.494362 38 H 3.798610 2.054948 4.152481 9.742893 1.936758 39 H 5.212533 3.575639 4.906694 11.446108 2.725144 40 H 7.583317 5.776811 5.185213 15.052503 4.715148 41 H 7.523226 5.201951 5.603944 13.909001 4.717967 42 H 6.402000 3.226326 2.155210 13.075749 3.916652 43 H 3.358726 7.324281 8.676912 7.724873 5.770728 44 H 7.266049 2.101914 2.151016 12.363381 4.910842 45 H 4.092510 8.464677 10.136596 5.635983 7.100469 46 H 2.469947 5.935411 8.095073 5.651433 4.806748 47 H 5.842842 9.923534 11.779836 3.488965 8.902734 48 H 4.861753 7.896747 10.097979 3.487766 7.225388 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059712 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167170 3.064995 1.393648 3.840433 4.494161 17 C 3.548719 3.660777 1.395492 3.583427 4.888811 18 C 3.670999 4.425493 5.880542 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853840 5.829519 20 C 4.723226 4.816233 2.436807 4.643014 6.145020 21 C 4.797930 2.527923 3.431187 6.002916 5.394144 22 C 3.914102 4.506456 6.162373 4.777034 2.434717 23 C 5.056884 5.074131 2.788933 5.161710 6.512797 24 C 4.940130 5.573221 7.019832 5.312448 3.585360 25 C 5.598246 3.473894 4.010409 6.515991 6.180261 26 C 6.159319 6.718566 8.317249 6.569386 4.720256 27 C 5.225443 5.825439 7.025046 5.364918 4.127876 28 C 7.354481 7.858225 9.422658 7.643678 5.971462 29 C 6.588834 7.107207 8.299305 6.631972 5.513518 30 C 7.537654 8.026562 9.413854 7.669605 6.301485 31 C 8.921573 9.364560 10.722445 8.981616 7.721616 32 H 1.094993 2.806389 2.643630 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642580 34 H 2.721695 1.089874 2.897556 4.203640 3.033774 35 H 2.160619 4.172500 3.509754 1.090490 2.738068 36 H 2.170086 4.239838 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685729 3.766531 3.750316 39 H 3.735344 3.917148 2.133604 3.577865 4.908518 40 H 5.159344 5.044443 3.426075 5.645410 6.479982 41 H 5.604228 5.735568 3.423560 5.339517 6.999165 42 H 4.942072 2.860788 3.752224 6.229846 5.529016 43 H 4.948850 5.364161 7.159072 5.825736 3.494277 44 H 6.457699 4.456991 4.797618 7.243173 7.037811 45 H 6.334144 6.888541 8.583732 6.863415 4.839108 46 H 4.581214 5.216484 6.173947 4.623437 3.728230 47 H 8.291619 8.766186 10.410443 8.612413 6.866406 48 H 7.060616 7.544403 8.550606 6.972622 6.151368 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767542 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402357 4.185118 6.870461 4.129394 4.804898 22 C 6.652444 7.247174 1.368380 8.008081 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745842 1.475048 9.258358 9.117001 25 C 4.534502 4.153221 7.384873 5.130989 4.785582 26 C 9.126028 9.106644 2.508038 10.487487 10.473721 27 C 8.099611 7.516343 2.484432 9.395687 8.888630 28 C 10.322060 10.101089 3.778904 11.674916 11.479511 29 C 9.423125 8.687898 3.763851 10.700836 10.047468 30 C 10.454441 9.913564 4.266654 11.771161 11.286224 31 C 11.808446 11.139273 5.704569 13.109707 12.500549 32 H 2.766010 3.846954 4.314983 3.986052 4.811895 33 H 4.123140 4.470987 3.660359 5.449164 5.722579 34 H 2.941983 4.210033 4.681539 4.229804 5.209821 35 H 4.551009 3.774221 4.071747 5.567081 4.933139 36 H 3.380591 2.959056 5.335420 4.155652 3.803335 37 H 4.574051 4.589824 4.289931 5.531757 5.540665 38 H 3.962580 2.851110 4.918162 5.012431 4.165156 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335842 4.693613 7.095667 3.997793 5.204854 43 H 7.568030 8.282266 2.213720 8.915171 9.545097 44 H 5.408740 4.672490 8.125407 5.877648 5.188105 45 H 9.249422 9.498276 2.735430 10.614262 10.840257 46 H 7.331004 6.551312 2.673530 8.582137 7.912584 47 H 11.258043 11.134468 4.655150 12.619849 12.511585 48 H 9.762329 8.771800 4.633909 10.984339 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756500 8.826321 0.000000 24 C 7.935167 2.536640 9.768461 0.000000 25 C 2.091578 7.702578 5.217712 8.163410 0.000000 26 C 9.018982 3.022466 11.072261 1.401382 9.328830 27 C 8.101060 3.766786 9.714265 1.400870 7.981246 28 C 10.095416 4.404270 12.175060 2.421976 10.203125 29 C 9.281952 4.948100 10.949103 2.422059 8.982793 30 C 10.213302 5.202947 12.118633 2.791745 10.045055 31 C 11.475701 6.616682 13.395650 4.229676 11.164086 32 H 4.769708 4.230426 4.838894 5.697232 5.924832 33 H 3.245649 3.817528 6.102003 4.693247 3.888716 34 H 2.642699 4.445461 5.187965 5.972826 4.134719 35 H 6.321401 4.870227 5.693616 4.863817 6.510950 36 H 5.984411 5.798424 4.302193 6.375512 6.461836 37 H 6.875095 4.677658 5.930526 5.330750 7.535812 38 H 3.770807 5.622424 5.056709 5.623465 3.250876 39 H 4.680262 7.217228 3.372224 7.354264 4.237622 40 H 4.581656 8.524819 2.163075 9.987062 5.829760 41 H 5.641593 9.388894 2.141564 9.781134 5.299671 42 H 1.081186 6.862528 4.882274 8.274437 3.152496 43 H 7.558054 1.079927 9.796975 2.941670 8.488662 44 H 3.135930 8.551852 5.751159 8.775386 1.080509 45 H 9.163448 2.726820 11.317343 2.162017 9.695196 46 H 7.455751 4.031217 8.803502 2.146726 7.219555 47 H 10.969817 5.068020 13.169681 3.406306 11.139851 48 H 9.611186 5.890354 11.100866 3.406729 9.087059 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805457 6.152693 8.075673 7.531714 8.391818 33 H 5.793300 4.972637 6.892862 6.216999 7.073918 34 H 7.003634 6.440561 8.236086 7.761871 8.569069 35 H 6.184203 4.662901 7.124697 5.846276 6.978736 36 H 7.651204 6.349768 8.708937 7.585352 8.679117 37 H 6.461364 5.534679 7.555030 6.775433 7.690709 38 H 6.962352 5.267810 7.825255 6.357838 7.561289 39 H 8.745067 6.945646 9.631583 8.025271 9.311016 40 H 11.157981 10.231097 12.393774 11.563082 12.578291 41 H 11.162400 9.422333 12.094477 10.502120 11.793597 42 H 9.288493 8.601662 10.444528 9.837231 10.692706 43 H 2.915987 4.304270 4.246656 5.302423 5.276812 44 H 9.947530 8.449229 10.721018 9.341839 10.443022 45 H 1.084498 3.404067 2.133930 3.875384 3.386120 46 H 3.394514 1.083537 3.874845 2.148382 3.394272 47 H 2.149152 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399577 3.328946 0.000000 34 H 9.947778 2.561959 1.782522 0.000000 35 H 8.227318 3.061646 4.270102 4.699877 0.000000 36 H 9.963711 2.502275 4.748157 4.521661 1.777465 37 H 9.003311 2.488040 4.909276 4.831444 1.774748 38 H 8.741804 4.038729 2.568324 3.507204 3.450933 39 H 10.468008 4.301442 4.513825 4.670692 3.444673 40 H 13.943331 4.520773 6.127507 4.696194 6.453150 41 H 12.943797 5.786132 6.577154 6.217230 5.484380 42 H 12.001794 4.678411 3.636340 2.534593 6.707248 43 H 6.618861 5.166484 4.632391 5.207301 5.932826 44 H 11.473955 6.864977 4.778356 5.186518 7.124876 45 H 4.587332 6.825694 5.997569 7.007534 6.639595 46 H 4.600626 5.592895 4.469209 5.940759 3.822571 47 H 2.674411 8.950977 7.787456 9.076086 8.139400 48 H 2.673186 8.068183 6.702744 8.301780 6.074663 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964121 4.801383 0.000000 39 H 3.096271 4.633113 2.389500 0.000000 40 H 4.974723 6.200477 5.988228 4.955803 0.000000 41 H 4.460767 6.230378 4.724364 2.501723 4.297704 42 H 6.205045 6.991435 4.582138 5.346092 4.212832 43 H 6.842647 5.654765 6.600766 8.272187 9.365787 44 H 7.148663 8.296917 3.767894 4.598423 6.605083 45 H 7.950864 6.661063 7.482308 9.248860 11.196944 46 H 5.533807 4.945467 4.346623 5.923806 9.469171 47 H 9.689168 8.460516 8.859477 10.691167 13.301589 48 H 7.840909 7.199196 6.450426 8.003913 11.903130 41 42 43 44 45 41 H 0.000000 42 H 6.127717 0.000000 43 H 10.431291 7.513826 0.000000 44 H 5.502445 4.168940 9.341248 0.000000 45 H 11.600565 9.311219 2.266907 10.393204 0.000000 46 H 8.400485 8.023687 4.774176 7.655909 4.295453 47 H 13.147597 11.272142 4.702557 11.668251 2.461197 48 H 10.446488 10.256948 6.322305 9.331617 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305431890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3458 3300. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1537 403. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000815 -0.000002978 -0.000001988 2 9 0.000000537 -0.000002409 -0.000000189 3 9 -0.000000381 0.000001272 0.000000635 4 8 -0.000000290 0.000001410 0.000000690 5 7 -0.000000073 -0.000001149 0.000003246 6 7 -0.000000236 -0.000000129 -0.000001583 7 7 0.000000058 0.000000540 0.000004214 8 7 0.000000272 -0.000001021 0.000005718 9 7 -0.000000630 0.000002748 -0.000001064 10 6 -0.000000123 -0.000000035 0.000000252 11 6 0.000000189 -0.000000348 -0.000001538 12 6 0.000000239 -0.000001529 0.000001475 13 6 -0.000000179 0.000000313 0.000000441 14 6 -0.000000037 0.000001040 -0.000002740 15 6 0.000000618 -0.000001175 -0.000001810 16 6 0.000000244 -0.000000836 0.000000095 17 6 -0.000000327 0.000001911 0.000000808 18 6 0.000000161 -0.000001084 -0.000001762 19 6 0.000000156 -0.000000606 0.000000277 20 6 -0.000000554 0.000002270 0.000000707 21 6 -0.000000005 -0.000002131 0.000003685 22 6 0.000000648 -0.000002993 -0.000001694 23 6 -0.000000218 0.000000971 0.000000668 24 6 0.000000285 -0.000000267 -0.000001604 25 6 -0.000000781 -0.000000313 0.000004860 26 6 0.000000524 -0.000001112 -0.000001950 27 6 -0.000000167 0.000001350 -0.000001278 28 6 0.000000140 -0.000000285 -0.000002029 29 6 -0.000000197 0.000002086 -0.000000920 30 6 -0.000000224 0.000001307 -0.000001363 31 6 -0.000000347 0.000002027 -0.000001309 32 1 0.000000389 -0.000001429 -0.000001883 33 1 0.000000201 -0.000001436 0.000001589 34 1 0.000000482 -0.000002567 0.000001024 35 1 -0.000000286 0.000001986 -0.000002393 36 1 -0.000000127 0.000001471 -0.000002686 37 1 0.000000110 0.000000656 -0.000004037 38 1 -0.000000415 0.000001541 0.000001856 39 1 -0.000000678 0.000002916 0.000000823 40 1 0.000000321 -0.000001601 0.000000095 41 1 -0.000000794 0.000003494 0.000000993 42 1 0.000000463 -0.000003121 0.000003410 43 1 0.000000913 -0.000003765 -0.000002049 44 1 -0.000000585 0.000001073 0.000006247 45 1 0.000000639 -0.000002345 -0.000002430 46 1 -0.000000392 0.000001917 -0.000000782 47 1 0.000000327 -0.000000963 -0.000002196 48 1 -0.000000684 0.000003330 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001718 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 0.000000073 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 1.50D-11 DEPred=-1.20D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.04301659D-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: 0.31125 0.68875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 0.00000 1.87576 A3 2.09782 0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 0.00000 1.88191 A21 1.92743 0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 -0.00000 -0.00000 0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 0.00000 1.95337 A26 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 -0.00000 0.00000 1.91796 A31 1.92912 0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 -0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 -0.00000 -0.00000 0.00000 0.00000 2.18060 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 -0.00000 0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 -0.00000 0.00000 2.06351 A44 2.09226 -0.00000 -0.00000 0.00000 -0.00000 2.09226 A45 2.00346 0.00000 -0.00000 0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 -0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 A49 2.11464 0.00000 0.00000 -0.00000 0.00000 2.11464 A50 2.12642 -0.00000 -0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 -0.00000 0.00000 -0.00000 2.06685 A52 2.12463 0.00000 -0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.022090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550223 2.613111 2 9 0 -3.555636 -0.925033 1.740169 3 9 0 -6.938572 -0.986905 -1.491852 4 8 0 -0.783427 0.307261 -1.221414 5 7 0 -2.204347 2.004704 0.784757 6 7 0 1.569342 -1.036722 0.238610 7 7 0 -1.995098 2.742730 -0.324976 8 7 0 -3.830408 3.466187 0.764818 9 7 0 8.697221 0.779593 -1.731491 10 6 0 -1.506736 -0.179297 -0.116408 11 6 0 -0.867494 -1.537585 0.291266 12 6 0 -1.388214 0.834176 1.047330 13 6 0 -2.976246 -0.397458 -0.489805 14 6 0 -0.783599 -2.491048 -0.903344 15 6 0 0.498881 -1.349175 0.899721 16 6 0 -3.934663 -0.764735 0.452957 17 6 0 -3.420157 -0.237157 -1.803062 18 6 0 2.669322 -0.932466 1.066504 19 6 0 -5.270034 -0.968932 0.152505 20 6 0 -4.751861 -0.433011 -2.158323 21 6 0 -3.307287 2.438485 1.413044 22 6 0 2.416520 -1.173446 2.389562 23 6 0 -5.651667 -0.795635 -1.169309 24 6 0 3.974130 -0.574148 0.479264 25 6 0 -2.994011 3.608049 -0.292441 26 6 0 5.158284 -0.666323 1.223008 27 6 0 4.034615 -0.132228 -0.848699 28 6 0 6.375592 -0.317002 0.660446 29 6 0 5.247463 0.218104 -1.422664 30 6 0 6.421304 0.127376 -0.666619 31 6 0 7.681993 0.488635 -1.256365 32 1 0 -1.519274 -1.969129 1.058053 33 1 0 -0.343964 1.144546 1.132521 34 1 0 -1.719485 0.407380 1.993866 35 1 0 -0.125533 -2.073295 -1.665972 36 1 0 -1.773750 -2.651122 -1.336004 37 1 0 -0.383483 -3.455190 -0.582663 38 1 0 -1.026872 1.242002 -1.341427 39 1 0 -2.694953 0.040068 -2.559035 40 1 0 -5.980307 -1.249773 0.919865 41 1 0 -5.093322 -0.309589 -3.178863 42 1 0 -3.675411 1.985396 2.323075 43 1 0 3.095858 -1.143142 3.228503 44 1 0 -3.115504 4.364828 -1.054035 45 1 0 5.135503 -1.024633 2.246351 46 1 0 3.117821 -0.065036 -1.422307 47 1 0 7.289740 -0.391536 1.238413 48 1 0 5.291164 0.562267 -2.449863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741152 4.679107 0.000000 4 O 4.531040 4.239654 6.295540 0.000000 5 N 4.975624 3.364840 6.045293 2.987482 0.000000 6 N 2.561240 5.341586 8.682256 3.077902 4.877425 7 N 5.885765 4.489163 6.301564 2.864132 1.349064 8 N 7.045248 4.506620 5.880755 4.817471 2.186414 9 N 9.345175 12.848761 15.737089 9.506101 11.255070 10 C 3.802560 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351436 2.387201 3.818182 12 C 3.569867 2.876206 6.369479 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953179 4.138206 6.363370 2.816328 5.007993 15 C 1.744520 4.162373 7.820906 2.981159 4.309195 16 C 5.225499 1.351396 3.585403 3.725988 3.282358 17 C 6.219732 3.611926 3.610847 2.754461 3.633310 18 C 2.534987 6.261308 9.942825 4.323536 5.697280 19 C 6.536941 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592821 21 C 5.820465 3.388502 5.775635 4.225204 1.341412 22 C 1.715253 6.012492 10.130050 5.046910 5.833391 23 C 7.480775 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642668 11.096970 5.128697 6.702043 25 C 7.009193 4.999576 6.173472 4.079813 2.086778 26 C 4.698378 8.733085 12.401901 6.498230 7.844411 27 C 4.972926 8.058702 11.025197 4.852381 6.794064 28 C 6.073654 10.008236 13.503634 7.428503 8.889383 29 C 6.290334 9.423630 12.245664 6.034905 7.974592 30 C 6.755898 10.316952 13.431638 7.228298 8.946100 31 C 8.189581 11.715885 14.696721 8.467435 10.208054 32 H 2.789336 2.387925 6.069232 3.304451 4.041704 33 H 3.266283 3.868750 7.410754 2.536767 2.078903 34 H 3.217825 2.282791 6.429085 3.350262 2.061184 35 H 4.400576 4.968491 6.901309 2.509483 5.192073 36 H 4.818511 3.951878 5.428563 3.121843 5.134176 37 H 3.891685 4.675446 7.063161 3.837186 5.915727 38 H 5.159576 4.537281 6.319719 0.973349 2.547316 39 H 6.419043 4.489471 4.494647 2.348309 3.909148 40 H 6.954444 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423321 42 H 5.678141 2.970644 5.834077 4.872691 2.128573 43 H 2.451378 6.819464 11.090354 6.079004 6.631215 44 H 7.964990 5.998660 6.591554 4.682996 3.127547 45 H 4.424013 8.706436 12.639576 6.988066 8.073818 46 H 4.904934 7.434774 10.098798 3.924117 6.122126 47 H 6.774503 10.870076 14.500127 8.468476 9.802319 48 H 7.116490 9.901226 12.364633 6.202803 8.290119 6 7 8 9 10 6 N 0.000000 7 N 5.225621 0.000000 8 N 7.050559 2.253753 0.000000 9 N 7.614917 10.961655 13.053384 0.000000 10 C 3.213015 2.969888 4.411980 10.375389 0.000000 11 C 2.488334 4.469042 5.834453 10.047121 1.555562 12 C 3.591855 2.427778 3.601611 10.461397 1.547727 13 C 4.647754 3.294024 4.151075 11.798181 1.531823 14 C 2.992566 5.403209 6.895974 10.063243 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082817 4.243681 12.912058 2.561590 17 C 5.450030 3.618737 4.525160 12.160171 2.551340 18 C 1.380664 6.099188 7.854021 6.862615 4.405224 19 C 6.840253 4.972889 4.702949 14.201795 3.854640 20 C 6.787294 4.587617 4.959594 13.510382 3.842477 21 C 6.102283 2.198889 1.322884 12.519913 3.526186 22 C 2.315815 6.493652 7.949220 7.761743 4.760268 23 C 7.360932 5.157850 5.022047 14.446037 4.320756 24 C 2.460670 6.876057 8.792989 5.387731 5.527262 25 C 6.533001 1.321992 1.355537 12.114286 4.072710 26 C 3.739885 8.073956 9.903744 4.831544 6.815696 27 C 2.842169 6.700531 8.798331 4.832249 5.589726 28 C 4.878113 8.966686 10.885120 3.509109 7.921714 29 C 4.226464 7.748119 9.886499 3.508771 6.890822 30 C 5.071104 8.820012 10.876317 2.595985 7.953024 31 C 6.475042 9.979705 12.061773 1.158054 9.283230 32 H 3.328726 4.933639 5.913543 10.941380 2.140798 33 H 3.036074 2.721164 4.204821 9.490984 2.159727 34 H 3.997841 3.302552 3.914442 11.069083 2.200615 35 H 2.752184 5.337381 7.093709 9.272769 2.810000 36 H 4.032612 5.492250 6.787103 11.025763 2.769229 37 H 3.215120 6.409205 7.848723 10.085255 3.494362 38 H 3.798608 2.054949 4.152479 9.742893 1.936758 39 H 5.212534 3.575640 4.906684 11.446107 2.725144 40 H 7.583317 5.776815 5.185208 15.052503 4.715148 41 H 7.523226 5.201953 5.603932 13.909000 4.717967 42 H 6.402002 3.226326 2.155210 13.075760 3.916647 43 H 3.358726 7.324278 8.676914 7.724877 5.770728 44 H 7.266048 2.101914 2.151016 12.363387 4.910840 45 H 4.092515 8.464645 10.136566 5.635982 7.100462 46 H 2.469941 5.935455 8.095118 5.651434 4.806761 47 H 5.842844 9.923509 11.779814 3.488965 8.902728 48 H 4.861750 7.896782 10.098019 3.487767 7.225397 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059712 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167169 3.064995 1.393648 3.840431 4.494160 17 C 3.548720 3.660776 1.395492 3.583428 4.888812 18 C 3.670999 4.425493 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829519 20 C 4.723227 4.816232 2.436807 4.643016 6.145021 21 C 4.797927 2.527923 3.431180 6.002912 5.394143 22 C 3.914102 4.506455 6.162372 4.777035 2.434717 23 C 5.056884 5.074131 2.788933 5.161710 6.512797 24 C 4.940130 5.573223 7.019832 5.312447 3.585360 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159321 6.718556 8.317246 6.569396 4.720258 27 C 5.225440 5.825456 7.025050 5.364905 4.127875 28 C 7.354483 7.858217 9.422655 7.643685 5.971463 29 C 6.588831 7.107223 8.299309 6.631960 5.513516 30 C 7.537653 8.026565 9.413854 7.669602 6.301485 31 C 8.921573 9.364564 10.722445 8.981613 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642580 34 H 2.721694 1.089874 2.897556 4.203640 3.033774 35 H 2.160619 4.172500 3.509753 1.090490 2.738069 36 H 2.170086 4.239838 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766532 3.750315 39 H 3.735346 3.917147 2.133605 3.577868 4.908519 40 H 5.159343 5.044443 3.426075 5.645408 6.479981 41 H 5.604230 5.735567 3.423560 5.339519 6.999165 42 H 4.942068 2.860788 3.752215 6.229840 5.529016 43 H 4.948850 5.364160 7.159072 5.825736 3.494277 44 H 6.457698 4.456991 4.797616 7.243171 7.037810 45 H 6.334150 6.888520 8.583727 6.863434 4.839113 46 H 4.581208 5.216515 6.173954 4.623411 3.728226 47 H 8.291622 8.766172 10.410439 8.612425 6.866408 48 H 7.060611 7.544427 8.550612 6.972603 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767542 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402350 4.185109 6.870462 4.129386 4.804888 22 C 6.652443 7.247174 1.368380 8.008080 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745842 1.475048 9.258358 9.117001 25 C 4.534500 4.153214 7.384873 5.130986 4.785575 26 C 9.126025 9.106642 2.508038 10.487485 10.473720 27 C 8.099615 7.516346 2.484433 9.395689 8.888631 28 C 10.322057 10.101087 3.778904 11.674914 11.479509 29 C 9.423129 8.687900 3.763851 10.700839 10.047469 30 C 10.454442 9.913563 4.266655 11.771161 11.286223 31 C 11.808446 11.139272 5.704570 13.109707 12.500548 32 H 2.766010 3.846956 4.314983 3.986052 4.811897 33 H 4.123140 4.470986 3.660359 5.449164 5.722578 34 H 2.941983 4.210033 4.681540 4.229804 5.209821 35 H 4.551006 3.774221 4.071748 5.567079 4.933138 36 H 3.380589 2.959059 5.335420 4.155650 3.803337 37 H 4.574050 4.589826 4.289930 5.531757 5.540668 38 H 3.962582 2.851111 4.918159 5.012433 4.165157 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335832 4.693602 7.095670 3.997780 5.204840 43 H 7.568030 8.282265 2.213721 8.915170 9.545097 44 H 5.408739 4.672485 8.125406 5.877647 5.188100 45 H 9.249417 9.498273 2.735431 10.614259 10.840256 46 H 7.331011 6.551317 2.673530 8.582142 7.912586 47 H 11.258039 11.134465 4.655150 12.619845 12.511582 48 H 9.762334 8.771804 4.633909 10.984343 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756490 8.826321 0.000000 24 C 7.935171 2.536641 9.768461 0.000000 25 C 2.091578 7.702576 5.217707 8.163412 0.000000 26 C 9.018970 3.022465 11.072260 1.401382 9.328813 27 C 8.101085 3.766789 9.714266 1.400870 7.981271 28 C 10.095407 4.404270 12.175059 2.421976 10.203111 29 C 9.281975 4.948103 10.949104 2.422059 8.982818 30 C 10.213310 5.202949 12.118633 2.791745 10.045060 31 C 11.475710 6.616684 13.395649 4.229676 11.164092 32 H 4.769704 4.230425 4.838895 5.697233 5.924830 33 H 3.245651 3.817527 6.102003 4.693249 3.888716 34 H 2.642699 4.445461 5.187965 5.972827 4.134719 35 H 6.321397 4.870228 5.693615 4.863817 6.510947 36 H 5.984405 5.798424 4.302193 6.375511 6.461833 37 H 6.875091 4.677658 5.930527 5.330749 7.535810 38 H 3.770805 5.622421 5.056710 5.623463 3.250874 39 H 4.680253 7.217228 3.372224 7.354264 4.237614 40 H 4.581649 8.524819 2.163075 9.987062 5.829759 41 H 5.641581 9.388894 2.141564 9.781134 5.299663 42 H 1.081186 6.862531 4.882260 8.274442 3.152496 43 H 7.558056 1.079927 9.796975 2.941671 8.488662 44 H 3.135929 8.551850 5.751155 8.775386 1.080509 45 H 9.163421 2.726816 11.317342 2.162018 9.695164 46 H 7.455792 4.031221 8.803505 2.146726 7.219600 47 H 10.969799 5.068018 13.169679 3.406306 11.139826 48 H 9.611222 5.890358 11.100867 3.406729 9.087099 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805460 6.152690 8.075675 7.531711 8.391817 33 H 5.793286 4.972659 6.892852 6.217018 7.073923 34 H 7.003625 6.440576 8.236079 7.761885 8.569073 35 H 6.184213 4.662887 7.124705 5.846263 6.978734 36 H 7.651213 6.349756 8.708944 7.585341 8.679114 37 H 6.461378 5.534658 7.555040 6.775414 7.690705 38 H 6.962340 5.267822 7.825245 6.357849 7.561288 39 H 8.745065 6.945648 9.631581 8.025273 9.311015 40 H 11.157979 10.231099 12.393773 11.563084 12.578291 41 H 11.162399 9.422333 12.094475 10.502120 11.793596 42 H 9.288484 8.601686 10.444522 9.837254 10.692716 43 H 2.915984 4.304275 4.246655 5.302429 5.276815 44 H 9.947511 8.449254 10.721002 9.341864 10.443026 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399582 3.328945 0.000000 34 H 9.947783 2.561958 1.782522 0.000000 35 H 8.227316 3.061646 4.270103 4.699877 0.000000 36 H 9.963709 2.502275 4.748158 4.521660 1.777465 37 H 9.003306 2.488040 4.909276 4.831443 1.774747 38 H 8.741803 4.038729 2.568322 3.507204 3.450933 39 H 10.468007 4.301444 4.513825 4.670692 3.444675 40 H 13.943331 4.520773 6.127507 4.696194 6.453148 41 H 12.943795 5.786134 6.577153 6.217230 5.484380 42 H 12.001805 4.678406 3.636343 2.534593 6.707243 43 H 6.618864 5.166484 4.632390 5.207301 5.932827 44 H 11.473960 6.864975 4.778356 5.186518 7.124874 45 H 4.587331 6.825701 5.997542 7.007515 6.639614 46 H 4.600626 5.592889 4.469249 5.940786 3.822542 47 H 2.674411 8.950981 7.787438 9.076073 8.139413 48 H 2.673186 8.068178 6.702774 8.301801 6.074642 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964123 4.801384 0.000000 39 H 3.096276 4.633117 2.389500 0.000000 40 H 4.974721 6.200475 5.988230 4.955803 0.000000 41 H 4.460770 6.230381 4.724365 2.501723 4.297704 42 H 6.205036 6.991429 4.582136 5.346082 4.212821 43 H 6.842646 5.654765 6.600764 8.272187 9.365787 44 H 7.148662 8.296916 3.767893 4.598417 6.605083 45 H 7.950881 6.661091 7.482289 9.248858 11.196941 46 H 5.533783 4.945429 4.346650 5.923811 9.469176 47 H 9.689179 8.460534 8.859461 10.691164 13.301586 48 H 7.840890 7.199167 6.450445 8.003916 11.903134 41 42 43 44 45 41 H 0.000000 42 H 6.127703 0.000000 43 H 10.431291 7.513831 0.000000 44 H 5.502438 4.168940 9.341247 0.000000 45 H 11.600565 9.311196 2.266896 10.393169 0.000000 46 H 8.400486 8.023725 4.774183 7.655956 4.295453 47 H 13.147595 11.272127 4.702554 11.668223 2.461196 48 H 10.446488 10.256983 6.322312 9.331659 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307433676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3501. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3192 2901. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3501. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000766 -0.000003162 -0.000002015 2 9 0.000000520 -0.000002413 -0.000000108 3 9 -0.000000294 0.000001280 0.000000671 4 8 -0.000000339 0.000001408 0.000000672 5 7 0.000000072 -0.000001138 0.000003069 6 7 0.000000175 -0.000000189 -0.000001565 7 7 -0.000000331 0.000000203 0.000003937 8 7 -0.000000065 -0.000001213 0.000005311 9 7 -0.000000442 0.000002770 -0.000001180 10 6 0.000000026 0.000000014 0.000000279 11 6 0.000000196 -0.000000425 -0.000001565 12 6 0.000000201 -0.000001410 0.000001485 13 6 -0.000000071 0.000000360 0.000000365 14 6 -0.000000042 0.000001008 -0.000002746 15 6 0.000000270 -0.000001100 -0.000001624 16 6 0.000000133 -0.000000886 0.000000211 17 6 -0.000000478 0.000001923 0.000000635 18 6 0.000000372 -0.000001125 -0.000001697 19 6 0.000000088 -0.000000598 0.000000232 20 6 -0.000000532 0.000002246 0.000000808 21 6 0.000000170 -0.000001986 0.000003965 22 6 0.000000703 -0.000002759 -0.000001964 23 6 -0.000000220 0.000000993 0.000000553 24 6 0.000000143 -0.000000320 -0.000001604 25 6 -0.000000320 0.000000079 0.000005310 26 6 0.000000362 -0.000001153 -0.000002047 27 6 -0.000000185 0.000001352 -0.000001081 28 6 0.000000214 -0.000000332 -0.000002063 29 6 -0.000000243 0.000002140 -0.000000872 30 6 -0.000000025 0.000001327 -0.000001450 31 6 -0.000000706 0.000001990 -0.000001092 32 1 0.000000409 -0.000001432 -0.000001904 33 1 0.000000199 -0.000001434 0.000001594 34 1 0.000000468 -0.000002595 0.000001046 35 1 -0.000000269 0.000002009 -0.000002398 36 1 -0.000000146 0.000001479 -0.000002687 37 1 0.000000108 0.000000663 -0.000004023 38 1 -0.000000443 0.000001544 0.000001888 39 1 -0.000000647 0.000002902 0.000000848 40 1 0.000000332 -0.000001594 0.000000104 41 1 -0.000000780 0.000003479 0.000001029 42 1 0.000000437 -0.000003140 0.000003487 43 1 0.000000904 -0.000003736 -0.000002075 44 1 -0.000000603 0.000001034 0.000006235 45 1 0.000000653 -0.000002422 -0.000002449 46 1 -0.000000370 0.000001988 -0.000000765 47 1 0.000000322 -0.000001029 -0.000002232 48 1 -0.000000692 0.000003401 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001717 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 0.000000053 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 1.36D-12 DEPred=-3.02D-11 R=-4.51D-02 Trust test=-4.51D-02 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-7.00380078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53301 0.46699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 -0.00000 2.74183 R9 2.53490 0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 -0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.420681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550225 2.613112 2 9 0 -3.555635 -0.925028 1.740171 3 9 0 -6.938573 -0.986907 -1.491847 4 8 0 -0.783427 0.307257 -1.221417 5 7 0 -2.204344 2.004705 0.784752 6 7 0 1.569341 -1.036722 0.238611 7 7 0 -1.995097 2.742727 -0.324984 8 7 0 -3.830403 3.466190 0.764812 9 7 0 8.697219 0.779600 -1.731488 10 6 0 -1.506735 -0.179298 -0.116409 11 6 0 -0.867495 -1.537586 0.291268 12 6 0 -1.388212 0.834177 1.047326 13 6 0 -2.976246 -0.397459 -0.489804 14 6 0 -0.783600 -2.491051 -0.903340 15 6 0 0.498880 -1.349176 0.899722 16 6 0 -3.934663 -0.764733 0.452959 17 6 0 -3.420158 -0.237162 -1.803062 18 6 0 2.669321 -0.932467 1.066504 19 6 0 -5.270034 -0.968930 0.152509 20 6 0 -4.751863 -0.433016 -2.158321 21 6 0 -3.307282 2.438490 1.413039 22 6 0 2.416520 -1.173448 2.389563 23 6 0 -5.651668 -0.795636 -1.169306 24 6 0 3.974129 -0.574147 0.479265 25 6 0 -2.994008 3.608049 -0.292449 26 6 0 5.158285 -0.666340 1.223003 27 6 0 4.034612 -0.132208 -0.848691 28 6 0 6.375593 -0.317017 0.660442 29 6 0 5.247459 0.218126 -1.422656 30 6 0 6.421302 0.127380 -0.666617 31 6 0 7.681991 0.488641 -1.256361 32 1 0 -1.519275 -1.969129 1.058055 33 1 0 -0.343962 1.144546 1.132516 34 1 0 -1.719482 0.407383 1.993863 35 1 0 -0.125533 -2.073301 -1.665969 36 1 0 -1.773751 -2.651126 -1.336000 37 1 0 -0.383485 -3.455193 -0.582658 38 1 0 -1.026872 1.241997 -1.341432 39 1 0 -2.694954 0.040060 -2.559036 40 1 0 -5.980307 -1.249768 0.919870 41 1 0 -5.093324 -0.309597 -3.178862 42 1 0 -3.675406 1.985404 2.323072 43 1 0 3.095859 -1.143143 3.228504 44 1 0 -3.115502 4.364825 -1.054045 45 1 0 5.135507 -1.024666 2.246341 46 1 0 3.117815 -0.065002 -1.422295 47 1 0 7.289743 -0.391565 1.238404 48 1 0 5.291158 0.562304 -2.449850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531042 4.239654 6.295540 0.000000 5 N 4.975626 3.364839 6.045293 2.987482 0.000000 6 N 2.561240 5.341585 8.682256 3.077902 4.877422 7 N 5.885768 4.489161 6.301564 2.864132 1.349064 8 N 7.045250 4.506619 5.880758 4.817471 2.186414 9 N 9.345174 12.848758 15.737089 9.506100 11.255062 10 C 3.802561 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114586 6.351436 2.387201 3.818182 12 C 3.569870 2.876205 6.369479 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138207 6.363371 2.816327 5.007993 15 C 1.744520 4.162373 7.820905 2.981159 4.309194 16 C 5.225499 1.351396 3.585403 3.725988 3.282358 17 C 6.219732 3.611926 3.610847 2.754460 3.633311 18 C 2.534987 6.261307 9.942825 4.323537 5.697278 19 C 6.536941 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144185 4.592822 21 C 5.820467 3.388502 5.775637 4.225205 1.341412 22 C 1.715253 6.012491 10.130050 5.046912 5.833392 23 C 7.480774 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642666 11.096970 5.128697 6.702040 25 C 7.009196 4.999575 6.173473 4.079813 2.086778 26 C 4.698378 8.733085 12.401902 6.498233 7.844416 27 C 4.972926 8.058698 11.025196 4.852376 6.794050 28 C 6.073654 10.008236 13.503634 7.428505 8.889385 29 C 6.290333 9.423626 12.245664 6.034901 7.974578 30 C 6.755898 10.316950 13.431639 7.228297 8.946094 31 C 8.189581 11.715882 14.696721 8.467433 10.208047 32 H 2.789335 2.387926 6.069231 3.304451 4.041704 33 H 3.266287 3.868750 7.410755 2.536767 2.078903 34 H 3.217827 2.282791 6.429085 3.350262 2.061184 35 H 4.400575 4.968492 6.901310 2.509483 5.192073 36 H 4.818510 3.951880 5.428564 3.121842 5.134176 37 H 3.891683 4.675447 7.063161 3.837186 5.915727 38 H 5.159579 4.537280 6.319719 0.973349 2.547316 39 H 6.419043 4.489470 4.494647 2.348309 3.909149 40 H 6.954443 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423322 42 H 5.678142 2.970645 5.834081 4.872691 2.128573 43 H 2.451379 6.819463 11.090354 6.079006 6.631216 44 H 7.964993 5.998659 6.591554 4.682996 3.127547 45 H 4.424014 8.706439 12.639576 6.988071 8.073831 46 H 4.904933 7.434768 10.098797 3.924108 6.122102 47 H 6.774503 10.870077 14.500127 8.468480 9.802327 48 H 7.116490 9.901220 12.364633 6.202796 8.290098 6 7 8 9 10 6 N 0.000000 7 N 5.225619 0.000000 8 N 7.050556 2.253753 0.000000 9 N 7.614917 10.961648 13.053375 0.000000 10 C 3.213014 2.969888 4.411980 10.375387 0.000000 11 C 2.488334 4.469041 5.834453 10.047121 1.555562 12 C 3.591852 2.427778 3.601611 10.461391 1.547727 13 C 4.647753 3.294024 4.151076 11.798179 1.531823 14 C 2.992567 5.403208 6.895975 10.063245 2.546839 15 C 1.296372 4.946058 6.476777 8.869482 2.534488 16 C 5.514887 4.082816 4.243682 12.912057 2.561590 17 C 5.450030 3.618737 4.525162 12.160171 2.551339 18 C 1.380664 6.099187 7.854020 6.862615 4.405224 19 C 6.840253 4.972888 4.702951 14.201794 3.854640 20 C 6.787294 4.587617 4.959597 13.510382 3.842477 21 C 6.102281 2.198889 1.322884 12.519904 3.526187 22 C 2.315815 6.493655 7.949220 7.761742 4.760269 23 C 7.360932 5.157849 5.022050 14.446037 4.320756 24 C 2.460670 6.876055 8.792986 5.387730 5.527261 25 C 6.532999 1.321992 1.355537 12.114278 4.072710 26 C 3.739884 8.073963 9.903750 4.831544 6.815697 27 C 2.842171 6.700516 8.798314 4.832249 5.589721 28 C 4.878112 8.966691 10.885123 3.509108 7.921715 29 C 4.226465 7.748104 9.886482 3.508771 6.890818 30 C 5.071105 8.820007 10.876309 2.595985 7.953022 31 C 6.475042 9.979699 12.061764 1.158054 9.283228 32 H 3.328726 4.933639 5.913544 10.941380 2.140798 33 H 3.036071 2.721164 4.204820 9.490977 2.159727 34 H 3.997838 3.302552 3.914442 11.069076 2.200615 35 H 2.752185 5.337381 7.093710 9.272772 2.810000 36 H 4.032612 5.492249 6.787105 11.025765 2.769229 37 H 3.215122 6.409205 7.848724 10.085259 3.494362 38 H 3.798608 2.054949 4.152479 9.742890 1.936758 39 H 5.212533 3.575640 4.906687 11.446107 2.725144 40 H 7.583316 5.776814 5.185209 15.052501 4.715148 41 H 7.523226 5.201953 5.603936 13.909001 4.717967 42 H 6.401999 3.226326 2.155210 13.075751 3.916648 43 H 3.358726 7.324281 8.676914 7.724875 5.770729 44 H 7.266046 2.101914 2.151016 12.363379 4.910840 45 H 4.092513 8.464660 10.136580 5.635982 7.100466 46 H 2.469944 5.935428 8.095091 5.651433 4.806753 47 H 5.842843 9.923519 11.779823 3.488964 8.902730 48 H 4.861752 7.896759 10.097994 3.487766 7.225391 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507547 2.889625 3.861742 2.489913 0.000000 16 C 3.167170 3.064995 1.393648 3.840432 4.494160 17 C 3.548719 3.660776 1.395492 3.583428 4.888811 18 C 3.670999 4.425492 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853840 5.829519 20 C 4.723227 4.816233 2.436807 4.643016 6.145020 21 C 4.797928 2.527923 3.431181 6.002913 5.394143 22 C 3.914102 4.506456 6.162373 4.777034 2.434717 23 C 5.056884 5.074131 2.788933 5.161711 6.512797 24 C 4.940130 5.573220 7.019832 5.312448 3.585360 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159320 6.718559 8.317247 6.569391 4.720257 27 C 5.225442 5.825444 7.025047 5.364913 4.127876 28 C 7.354482 7.858219 9.422656 7.643683 5.971462 29 C 6.588833 7.107212 8.299306 6.631968 5.513517 30 C 7.537653 8.026560 9.413853 7.669604 6.301485 31 C 8.921573 9.364558 10.722444 8.981615 7.721615 32 H 1.094993 2.806389 2.643630 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897556 4.203640 3.033773 35 H 2.160619 4.172500 3.509754 1.090490 2.738069 36 H 2.170086 4.239838 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766531 3.750316 39 H 3.735345 3.917148 2.133604 3.577867 4.908519 40 H 5.159343 5.044443 3.426075 5.645409 6.479981 41 H 5.604229 5.735567 3.423560 5.339519 6.999165 42 H 4.942069 2.860788 3.752217 6.229842 5.529015 43 H 4.948850 5.364161 7.159072 5.825735 3.494277 44 H 6.457698 4.456991 4.797616 7.243171 7.037810 45 H 6.334148 6.888530 8.583729 6.863425 4.839111 46 H 4.581211 5.216496 6.173950 4.623426 3.728228 47 H 8.291620 8.766177 10.410441 8.612420 6.866407 48 H 7.060614 7.544411 8.550608 6.972614 6.151366 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634544 6.767542 0.000000 19 C 1.383902 2.789585 7.991876 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402351 4.185112 6.870460 4.129387 4.804891 22 C 6.652443 7.247175 1.368380 8.008080 8.521572 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911132 7.745842 1.475048 9.258357 9.117001 25 C 4.534499 4.153215 7.384872 5.130986 4.785576 26 C 9.126026 9.106643 2.508038 10.487486 10.473721 27 C 8.099612 7.516344 2.484433 9.395687 8.888630 28 C 10.322058 10.101088 3.778904 11.674914 11.479510 29 C 9.423126 8.687899 3.763851 10.700837 10.047468 30 C 10.454440 9.913563 4.266655 11.771160 11.286223 31 C 11.808445 11.139272 5.704569 13.109706 12.500548 32 H 2.766010 3.846954 4.314983 3.986052 4.811896 33 H 4.123139 4.470987 3.660357 5.449164 5.722579 34 H 2.941983 4.210033 4.681537 4.229804 5.209821 35 H 4.551008 3.774222 4.071748 5.567080 4.933139 36 H 3.380591 2.959058 5.335420 4.155652 3.803337 37 H 4.574051 4.589825 4.289931 5.531757 5.540667 38 H 3.962581 2.851111 4.918160 5.012433 4.165157 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656688 1.082682 3.413417 41 H 3.839240 2.167384 8.869598 3.400585 1.083204 42 H 3.335834 4.693605 7.095667 3.997783 5.204844 43 H 7.568030 8.282266 2.213721 8.915170 9.545098 44 H 5.408739 4.672486 8.125406 5.877646 5.188101 45 H 9.249419 9.498275 2.735431 10.614260 10.840257 46 H 7.331006 6.551314 2.673530 8.582139 7.912585 47 H 11.258040 11.134466 4.655150 12.619846 12.511584 48 H 9.762330 8.771802 4.633909 10.984340 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756493 8.826321 0.000000 24 C 7.935167 2.536641 9.768460 0.000000 25 C 2.091578 7.702578 5.217708 8.163409 0.000000 26 C 9.018975 3.022465 11.072260 1.401382 9.328820 27 C 8.101069 3.766788 9.714265 1.400870 7.981255 28 C 10.095409 4.404270 12.175059 2.421976 10.203115 29 C 9.281960 4.948101 10.949103 2.422059 8.982801 30 C 10.213302 5.202948 12.118633 2.791745 10.045054 31 C 11.475702 6.616683 13.395649 4.229676 11.164084 32 H 4.769705 4.230425 4.838894 5.697233 5.924830 33 H 3.245651 3.817528 6.102003 4.693246 3.888716 34 H 2.642699 4.445460 5.187965 5.972824 4.134719 35 H 6.321398 4.870227 5.693616 4.863818 6.510947 36 H 5.984407 5.798424 4.302194 6.375512 6.461834 37 H 6.875092 4.677657 5.930527 5.330751 7.535810 38 H 3.770805 5.622423 5.056710 5.623463 3.250875 39 H 4.680256 7.217229 3.372224 7.354264 4.237616 40 H 4.581651 8.524818 2.163075 9.987061 5.829758 41 H 5.641585 9.388894 2.141564 9.781134 5.299665 42 H 1.081186 6.862530 4.882264 8.274437 3.152496 43 H 7.558056 1.079927 9.796975 2.941671 8.488663 44 H 3.135930 8.551852 5.751155 8.775384 1.080509 45 H 9.163434 2.726818 11.317342 2.162018 9.695179 46 H 7.455767 4.031219 8.803503 2.146726 7.219573 47 H 10.969806 5.068019 13.169680 3.406306 11.139836 48 H 9.611199 5.890356 11.100866 3.406729 9.087074 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437931 32 H 6.805459 6.152692 8.075674 7.531713 8.391818 33 H 5.793291 4.972644 6.892854 6.217004 7.073917 34 H 7.003627 6.440565 8.236080 7.761874 8.569068 35 H 6.184209 4.662895 7.124701 5.846271 6.978736 36 H 7.651209 6.349763 8.708941 7.585348 8.679116 37 H 6.461372 5.534670 7.555037 6.775426 7.690709 38 H 6.962345 5.267813 7.825249 6.357841 7.561286 39 H 8.745067 6.945647 9.631582 8.025272 9.311015 40 H 11.157980 10.231097 12.393772 11.563082 12.578290 41 H 11.162400 9.422334 12.094476 10.502121 11.793597 42 H 9.288487 8.601671 10.444523 9.837239 10.692708 43 H 2.915986 4.304273 4.246656 5.302426 5.276814 44 H 9.947519 8.449237 10.721007 9.341847 10.443020 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399575 3.328946 0.000000 34 H 9.947777 2.561958 1.782522 0.000000 35 H 8.227318 3.061646 4.270102 4.699877 0.000000 36 H 9.963711 2.502275 4.748157 4.521661 1.777465 37 H 9.003311 2.488040 4.909275 4.831443 1.774747 38 H 8.741801 4.038729 2.568323 3.507205 3.450933 39 H 10.468008 4.301443 4.513825 4.670692 3.444675 40 H 13.943329 4.520772 6.127507 4.696194 6.453150 41 H 12.943796 5.786133 6.577154 6.217230 5.484381 42 H 12.001796 4.678407 3.636342 2.534593 6.707244 43 H 6.618863 5.166484 4.632392 5.207301 5.932826 44 H 11.473953 6.864975 4.778356 5.186518 7.124874 45 H 4.587331 6.825698 5.997554 7.007523 6.639604 46 H 4.600625 5.592892 4.469224 5.940769 3.822558 47 H 2.674411 8.950979 7.787445 9.076077 8.139407 48 H 2.673186 8.068181 6.702755 8.301787 6.074654 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801383 0.000000 39 H 3.096274 4.633115 2.389500 0.000000 40 H 4.974723 6.200476 5.988230 4.955803 0.000000 41 H 4.460769 6.230380 4.724365 2.501723 4.297704 42 H 6.205039 6.991431 4.582136 5.346085 4.212823 43 H 6.842646 5.654764 6.600766 8.272188 9.365786 44 H 7.148662 8.296916 3.767893 4.598419 6.605082 45 H 7.950873 6.661078 7.482298 9.248860 11.196942 46 H 5.533796 4.945451 4.346633 5.923809 9.469173 47 H 9.689174 8.460526 8.859467 10.691166 13.301586 48 H 7.840901 7.199184 6.450432 8.003915 11.903131 41 42 43 44 45 41 H 0.000000 42 H 6.127707 0.000000 43 H 10.431291 7.513830 0.000000 44 H 5.502440 4.168940 9.341250 0.000000 45 H 11.600565 9.311207 2.266902 10.393186 0.000000 46 H 8.400486 8.023702 4.774180 7.655928 4.295453 47 H 13.147597 11.272133 4.702556 11.668234 2.461197 48 H 10.446489 10.256961 6.322308 9.331632 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6308100001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000772 -0.000003157 -0.000002014 2 9 0.000000505 -0.000002420 -0.000000139 3 9 -0.000000337 0.000001276 0.000000652 4 8 -0.000000322 0.000001421 0.000000670 5 7 0.000000004 -0.000001158 0.000003190 6 7 0.000000039 -0.000000198 -0.000001525 7 7 -0.000000254 0.000000211 0.000003969 8 7 -0.000000076 -0.000001298 0.000005307 9 7 -0.000000539 0.000002739 -0.000001134 10 6 -0.000000047 -0.000000016 0.000000271 11 6 0.000000179 -0.000000407 -0.000001535 12 6 0.000000223 -0.000001417 0.000001476 13 6 -0.000000145 0.000000336 0.000000367 14 6 -0.000000045 0.000001013 -0.000002738 15 6 0.000000430 -0.000001082 -0.000001705 16 6 0.000000214 -0.000000862 0.000000146 17 6 -0.000000393 0.000001923 0.000000742 18 6 0.000000285 -0.000001120 -0.000001730 19 6 0.000000126 -0.000000608 0.000000278 20 6 -0.000000525 0.000002265 0.000000746 21 6 0.000000219 -0.000001976 0.000003882 22 6 0.000000692 -0.000002792 -0.000001887 23 6 -0.000000237 0.000000984 0.000000601 24 6 0.000000192 -0.000000311 -0.000001606 25 6 -0.000000386 0.000000171 0.000005308 26 6 0.000000451 -0.000001096 -0.000001984 27 6 -0.000000203 0.000001326 -0.000001193 28 6 0.000000144 -0.000000336 -0.000001900 29 6 -0.000000364 0.000002076 -0.000000942 30 6 -0.000000208 0.000001273 -0.000001374 31 6 -0.000000290 0.000002111 -0.000001285 32 1 0.000000417 -0.000001426 -0.000001914 33 1 0.000000194 -0.000001434 0.000001596 34 1 0.000000478 -0.000002582 0.000001033 35 1 -0.000000272 0.000002003 -0.000002395 36 1 -0.000000142 0.000001476 -0.000002690 37 1 0.000000107 0.000000659 -0.000004029 38 1 -0.000000439 0.000001536 0.000001887 39 1 -0.000000664 0.000002912 0.000000837 40 1 0.000000323 -0.000001601 0.000000100 41 1 -0.000000793 0.000003488 0.000001013 42 1 0.000000439 -0.000003135 0.000003452 43 1 0.000000920 -0.000003742 -0.000002077 44 1 -0.000000598 0.000001032 0.000006238 45 1 0.000000632 -0.000002362 -0.000002430 46 1 -0.000000362 0.000001926 -0.000000764 47 1 0.000000333 -0.000000969 -0.000002209 48 1 -0.000000678 0.000003348 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000037 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -1.41D-11 DEPred=-1.42D-11 R= 9.92D-01 Trust test= 9.92D-01 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.57909728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57018 0.42982 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 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 -0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 -0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94108 0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 0.00000 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1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 -0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 0.00000 -0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06351 0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 -0.00000 -0.00000 0.00000 0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 -0.00000 0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 -0.00000 0.00000 2.20326 A48 2.04213 -0.00000 -0.00000 0.00000 0.00000 2.04213 A49 2.11464 0.00000 -0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 -0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 -0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 -0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 -0.00000 0.00000 -0.00000 0.00000 1.92124 A58 2.10960 0.00000 -0.00000 0.00000 -0.00000 2.10960 A59 2.25230 0.00000 0.00000 -0.00000 0.00000 2.25230 A60 2.06663 0.00000 -0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 0.00000 -0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 -0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 0.00000 2.09992 A71 2.07693 0.00000 -0.00000 0.00000 -0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 -0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 0.00000 -0.00000 0.00000 0.00000 2.10043 A75 2.08681 0.00000 -0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A78 2.08713 0.00000 -0.00000 0.00000 0.00000 2.08713 A79 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 0.00000 -0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 -0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 -0.00000 0.00000 -0.00000 0.00000 2.09166 A84 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 0.00000 0.00000 -0.00000 0.00000 -3.13846 D3 -0.00612 -0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12663 -0.00000 0.00000 0.00000 0.00000 3.12663 D5 -2.90048 0.00000 0.00000 -0.00000 0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.531201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550226 2.613111 2 9 0 -3.555635 -0.925029 1.740170 3 9 0 -6.938573 -0.986906 -1.491849 4 8 0 -0.783427 0.307258 -1.221417 5 7 0 -2.204345 2.004704 0.784753 6 7 0 1.569341 -1.036722 0.238611 7 7 0 -1.995097 2.742728 -0.324982 8 7 0 -3.830403 3.466191 0.764815 9 7 0 8.697219 0.779599 -1.731488 10 6 0 -1.506735 -0.179298 -0.116409 11 6 0 -0.867495 -1.537586 0.291267 12 6 0 -1.388212 0.834177 1.047327 13 6 0 -2.976246 -0.397459 -0.489805 14 6 0 -0.783600 -2.491051 -0.903342 15 6 0 0.498880 -1.349176 0.899721 16 6 0 -3.934663 -0.764733 0.452958 17 6 0 -3.420158 -0.237160 -1.803062 18 6 0 2.669321 -0.932467 1.066504 19 6 0 -5.270034 -0.968930 0.152508 20 6 0 -4.751862 -0.433015 -2.158322 21 6 0 -3.307282 2.438489 1.413041 22 6 0 2.416519 -1.173449 2.389562 23 6 0 -5.651668 -0.795636 -1.169307 24 6 0 3.974129 -0.574148 0.479265 25 6 0 -2.994008 3.608050 -0.292446 26 6 0 5.158284 -0.666333 1.223006 27 6 0 4.034613 -0.132216 -0.848694 28 6 0 6.375592 -0.317010 0.660444 29 6 0 5.247460 0.218117 -1.422659 30 6 0 6.421302 0.127380 -0.666618 31 6 0 7.681991 0.488640 -1.256362 32 1 0 -1.519275 -1.969129 1.058054 33 1 0 -0.343962 1.144546 1.132517 34 1 0 -1.719483 0.407382 1.993864 35 1 0 -0.125533 -2.073300 -1.665970 36 1 0 -1.773751 -2.651125 -1.336002 37 1 0 -0.383485 -3.455192 -0.582660 38 1 0 -1.026872 1.241998 -1.341431 39 1 0 -2.694954 0.040062 -2.559036 40 1 0 -5.980307 -1.249769 0.919868 41 1 0 -5.093324 -0.309594 -3.178862 42 1 0 -3.675406 1.985403 2.323074 43 1 0 3.095859 -1.143145 3.228503 44 1 0 -3.115501 4.364827 -1.054041 45 1 0 5.135505 -1.024652 2.246345 46 1 0 3.117817 -0.065016 -1.422300 47 1 0 7.289741 -0.391552 1.238408 48 1 0 5.291160 0.562290 -2.449855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531042 4.239654 6.295540 0.000000 5 N 4.975626 3.364840 6.045293 2.987482 0.000000 6 N 2.561240 5.341585 8.682256 3.077902 4.877422 7 N 5.885768 4.489162 6.301564 2.864132 1.349064 8 N 7.045250 4.506620 5.880759 4.817472 2.186414 9 N 9.345175 12.848759 15.737089 9.506100 11.255063 10 C 3.802561 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351436 2.387201 3.818182 12 C 3.569870 2.876206 6.369479 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138207 6.363371 2.816328 5.007993 15 C 1.744520 4.162373 7.820905 2.981159 4.309194 16 C 5.225499 1.351396 3.585403 3.725988 3.282358 17 C 6.219732 3.611926 3.610847 2.754460 3.633311 18 C 2.534987 6.261307 9.942825 4.323537 5.697278 19 C 6.536941 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144185 4.592822 21 C 5.820467 3.388503 5.775638 4.225205 1.341412 22 C 1.715253 6.012491 10.130050 5.046912 5.833391 23 C 7.480774 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642666 11.096970 5.128697 6.702040 25 C 7.009196 4.999576 6.173474 4.079814 2.086778 26 C 4.698378 8.733085 12.401901 6.498231 7.844412 27 C 4.972926 8.058699 11.025197 4.852378 6.794054 28 C 6.073654 10.008235 13.503634 7.428504 8.889383 29 C 6.290333 9.423628 12.245664 6.034902 7.974582 30 C 6.755898 10.316950 13.431639 7.228297 8.946095 31 C 8.189581 11.715883 14.696721 8.467433 10.208048 32 H 2.789335 2.387926 6.069231 3.304451 4.041704 33 H 3.266286 3.868750 7.410755 2.536767 2.078903 34 H 3.217827 2.282791 6.429085 3.350262 2.061184 35 H 4.400574 4.968492 6.901310 2.509483 5.192073 36 H 4.818510 3.951880 5.428564 3.121842 5.134176 37 H 3.891683 4.675447 7.063161 3.837186 5.915727 38 H 5.159579 4.537280 6.319719 0.973349 2.547316 39 H 6.419043 4.489470 4.494647 2.348309 3.909149 40 H 6.954443 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423322 42 H 5.678142 2.970646 5.834082 4.872692 2.128573 43 H 2.451379 6.819463 11.090354 6.079006 6.631216 44 H 7.964993 5.998659 6.591555 4.682996 3.127547 45 H 4.424013 8.706437 12.639576 6.988069 8.073824 46 H 4.904933 7.434770 10.098798 3.924111 6.122110 47 H 6.774503 10.870076 14.500127 8.468478 9.802322 48 H 7.116490 9.901222 12.364633 6.202798 8.290105 6 7 8 9 10 6 N 0.000000 7 N 5.225619 0.000000 8 N 7.050556 2.253753 0.000000 9 N 7.614917 10.961649 13.053376 0.000000 10 C 3.213014 2.969888 4.411981 10.375387 0.000000 11 C 2.488334 4.469042 5.834454 10.047121 1.555562 12 C 3.591853 2.427778 3.601611 10.461392 1.547727 13 C 4.647753 3.294024 4.151077 11.798179 1.531823 14 C 2.992567 5.403208 6.895976 10.063245 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514887 4.082816 4.243683 12.912057 2.561590 17 C 5.450030 3.618737 4.525163 12.160171 2.551340 18 C 1.380664 6.099187 7.854019 6.862615 4.405224 19 C 6.840253 4.972888 4.702952 14.201794 3.854640 20 C 6.787294 4.587617 4.959599 13.510382 3.842477 21 C 6.102281 2.198889 1.322884 12.519905 3.526187 22 C 2.315815 6.493654 7.949220 7.761742 4.760269 23 C 7.360932 5.157850 5.022051 14.446036 4.320756 24 C 2.460670 6.876055 8.792986 5.387730 5.527261 25 C 6.532999 1.321992 1.355537 12.114279 4.072711 26 C 3.739885 8.073959 9.903746 4.831544 6.815697 27 C 2.842170 6.700521 8.798319 4.832249 5.589723 28 C 4.878113 8.966688 10.885120 3.509108 7.921714 29 C 4.226464 7.748109 9.886487 3.508771 6.890819 30 C 5.071105 8.820008 10.876310 2.595985 7.953022 31 C 6.475042 9.979700 12.061765 1.158054 9.283229 32 H 3.328726 4.933639 5.913544 10.941380 2.140798 33 H 3.036071 2.721164 4.204820 9.490978 2.159727 34 H 3.997838 3.302552 3.914442 11.069078 2.200615 35 H 2.752184 5.337381 7.093710 9.272771 2.810000 36 H 4.032612 5.492249 6.787105 11.025765 2.769229 37 H 3.215122 6.409205 7.848725 10.085259 3.494362 38 H 3.798608 2.054949 4.152479 9.742890 1.936758 39 H 5.212533 3.575640 4.906688 11.446107 2.725144 40 H 7.583316 5.776814 5.185210 15.052501 4.715148 41 H 7.523226 5.201953 5.603937 13.909001 4.717967 42 H 6.401999 3.226326 2.155210 13.075752 3.916649 43 H 3.358726 7.324281 8.676914 7.724875 5.770729 44 H 7.266046 2.101914 2.151016 12.363380 4.910841 45 H 4.092514 8.464653 10.136572 5.635982 7.100464 46 H 2.469942 5.935438 8.095101 5.651433 4.806756 47 H 5.842844 9.923513 11.779816 3.488964 8.902729 48 H 4.861751 7.896767 10.098002 3.487766 7.225393 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507547 2.889625 3.861742 2.489913 0.000000 16 C 3.167170 3.064995 1.393648 3.840432 4.494160 17 C 3.548719 3.660776 1.395492 3.583428 4.888812 18 C 3.670999 4.425492 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853840 5.829519 20 C 4.723227 4.816233 2.436807 4.643016 6.145021 21 C 4.797928 2.527923 3.431182 6.002913 5.394143 22 C 3.914102 4.506455 6.162373 4.777034 2.434717 23 C 5.056884 5.074131 2.788933 5.161711 6.512797 24 C 4.940130 5.573220 7.019832 5.312448 3.585360 25 C 5.598244 3.473894 4.010407 6.515990 6.180260 26 C 6.159321 6.718557 8.317247 6.569394 4.720258 27 C 5.225441 5.825448 7.025048 5.364910 4.127875 28 C 7.354482 7.858217 9.422655 7.643684 5.971463 29 C 6.588832 7.107215 8.299307 6.631965 5.513517 30 C 7.537653 8.026561 9.413853 7.669604 6.301485 31 C 8.921573 9.364559 10.722444 8.981615 7.721615 32 H 1.094993 2.806389 2.643630 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897556 4.203640 3.033773 35 H 2.160619 4.172500 3.509754 1.090490 2.738069 36 H 2.170086 4.239838 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766531 3.750315 39 H 3.735346 3.917147 2.133604 3.577867 4.908519 40 H 5.159343 5.044443 3.426075 5.645409 6.479981 41 H 5.604229 5.735567 3.423560 5.339519 6.999165 42 H 4.942069 2.860788 3.752218 6.229842 5.529015 43 H 4.948850 5.364161 7.159072 5.825735 3.494277 44 H 6.457698 4.456991 4.797616 7.243172 7.037810 45 H 6.334149 6.888525 8.583729 6.863429 4.839112 46 H 4.581210 5.216503 6.173951 4.623420 3.728227 47 H 8.291621 8.766174 10.410440 8.612422 6.866407 48 H 7.060613 7.544416 8.550609 6.972610 6.151366 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767542 0.000000 19 C 1.383902 2.789585 7.991876 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402352 4.185112 6.870460 4.129389 4.804891 22 C 6.652443 7.247175 1.368380 8.008080 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911132 7.745842 1.475048 9.258357 9.117001 25 C 4.534500 4.153216 7.384872 5.130987 4.785577 26 C 9.126025 9.106643 2.508038 10.487485 10.473720 27 C 8.099613 7.516345 2.484433 9.395688 8.888631 28 C 10.322057 10.101087 3.778904 11.674914 11.479510 29 C 9.423127 8.687899 3.763851 10.700837 10.047469 30 C 10.454441 9.913563 4.266655 11.771160 11.286223 31 C 11.808445 11.139272 5.704569 13.109706 12.500548 32 H 2.766010 3.846955 4.314983 3.986052 4.811896 33 H 4.123140 4.470987 3.660357 5.449164 5.722579 34 H 2.941983 4.210033 4.681538 4.229804 5.209821 35 H 4.551008 3.774222 4.071748 5.567080 4.933140 36 H 3.380591 2.959059 5.335420 4.155651 3.803337 37 H 4.574051 4.589826 4.289931 5.531757 5.540667 38 H 3.962581 2.851111 4.918160 5.012433 4.165157 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656688 1.082682 3.413417 41 H 3.839240 2.167384 8.869598 3.400585 1.083204 42 H 3.335835 4.693606 7.095667 3.997785 5.204845 43 H 7.568030 8.282266 2.213721 8.915170 9.545098 44 H 5.408740 4.672487 8.125405 5.877647 5.188102 45 H 9.249418 9.498274 2.735431 10.614259 10.840256 46 H 7.331008 6.551316 2.673530 8.582140 7.912586 47 H 11.258039 11.134465 4.655150 12.619846 12.511583 48 H 9.762331 8.771802 4.633909 10.984341 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756494 8.826321 0.000000 24 C 7.935167 2.536641 9.768460 0.000000 25 C 2.091578 7.702577 5.217709 8.163409 0.000000 26 C 9.018971 3.022465 11.072260 1.401382 9.328815 27 C 8.101074 3.766789 9.714266 1.400870 7.981260 28 C 10.095406 4.404270 12.175059 2.421976 10.203112 29 C 9.281964 4.948102 10.949104 2.422059 8.982806 30 C 10.213303 5.202949 12.118633 2.791745 10.045055 31 C 11.475702 6.616683 13.395649 4.229676 11.164085 32 H 4.769705 4.230425 4.838894 5.697233 5.924830 33 H 3.245651 3.817528 6.102003 4.693246 3.888716 34 H 2.642699 4.445461 5.187965 5.972824 4.134719 35 H 6.321398 4.870227 5.693616 4.863818 6.510948 36 H 5.984407 5.798424 4.302194 6.375512 6.461834 37 H 6.875093 4.677658 5.930527 5.330751 7.535811 38 H 3.770806 5.622423 5.056710 5.623463 3.250875 39 H 4.680256 7.217229 3.372224 7.354264 4.237617 40 H 4.581652 8.524818 2.163075 9.987062 5.829759 41 H 5.641585 9.388895 2.141564 9.781134 5.299666 42 H 1.081186 6.862530 4.882265 8.274437 3.152496 43 H 7.558056 1.079927 9.796975 2.941671 8.488663 44 H 3.135929 8.551851 5.751156 8.775384 1.080509 45 H 9.163427 2.726817 11.317342 2.162018 9.695172 46 H 7.455776 4.031220 8.803504 2.146726 7.219583 47 H 10.969801 5.068018 13.169679 3.406306 11.139830 48 H 9.611206 5.890357 11.100867 3.406729 9.087082 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437931 32 H 6.805460 6.152691 8.075675 7.531712 8.391818 33 H 5.793287 4.972649 6.892852 6.217009 7.073918 34 H 7.003625 6.440569 8.236079 7.761878 8.569069 35 H 6.184211 4.662892 7.124703 5.846268 6.978736 36 H 7.651211 6.349760 8.708943 7.585345 8.679116 37 H 6.461375 5.534666 7.555039 6.775422 7.690708 38 H 6.962343 5.267816 7.825247 6.357844 7.561286 39 H 8.745066 6.945648 9.631582 8.025273 9.311015 40 H 11.157979 10.231098 12.393772 11.563083 12.578290 41 H 11.162399 9.422334 12.094476 10.502121 11.793597 42 H 9.288483 8.601675 10.444520 9.837243 10.692709 43 H 2.915985 4.304274 4.246655 5.302427 5.276815 44 H 9.947514 8.449243 10.721003 9.341852 10.443021 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399576 3.328945 0.000000 34 H 9.947778 2.561958 1.782522 0.000000 35 H 8.227318 3.061646 4.270102 4.699877 0.000000 36 H 9.963710 2.502275 4.748157 4.521661 1.777465 37 H 9.003310 2.488040 4.909275 4.831443 1.774747 38 H 8.741801 4.038729 2.568323 3.507204 3.450933 39 H 10.468007 4.301443 4.513825 4.670692 3.444676 40 H 13.943329 4.520772 6.127507 4.696194 6.453150 41 H 12.943796 5.786134 6.577154 6.217230 5.484381 42 H 12.001797 4.678408 3.636342 2.534593 6.707245 43 H 6.618863 5.166484 4.632391 5.207301 5.932826 44 H 11.473953 6.864976 4.778356 5.186518 7.124875 45 H 4.587331 6.825699 5.997548 7.007519 6.639608 46 H 4.600625 5.592891 4.469233 5.940775 3.822552 47 H 2.674411 8.950980 7.787441 9.076075 8.139409 48 H 2.673186 8.068180 6.702761 8.301791 6.074650 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801383 0.000000 39 H 3.096275 4.633116 2.389500 0.000000 40 H 4.974723 6.200476 5.988230 4.955803 0.000000 41 H 4.460769 6.230380 4.724365 2.501723 4.297704 42 H 6.205040 6.991431 4.582136 5.346086 4.212825 43 H 6.842646 5.654764 6.600766 8.272189 9.365786 44 H 7.148663 8.296916 3.767894 4.598419 6.605083 45 H 7.950877 6.661084 7.482294 9.248859 11.196941 46 H 5.533791 4.945443 4.346640 5.923810 9.469174 47 H 9.689177 8.460531 8.859465 10.691165 13.301586 48 H 7.840897 7.199178 6.450437 8.003915 11.903132 41 42 43 44 45 41 H 0.000000 42 H 6.127708 0.000000 43 H 10.431291 7.513829 0.000000 44 H 5.502441 4.168940 9.341249 0.000000 45 H 11.600565 9.311201 2.266899 10.393178 0.000000 46 H 8.400486 8.023710 4.774182 7.655938 4.295453 47 H 13.147596 11.272128 4.702555 11.668228 2.461197 48 H 10.446489 10.256968 6.322310 9.331642 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307463462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2165 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000804 -0.000003165 -0.000002004 2 9 0.000000502 -0.000002413 -0.000000156 3 9 -0.000000350 0.000001276 0.000000648 4 8 -0.000000325 0.000001421 0.000000690 5 7 -0.000000029 -0.000001162 0.000003248 6 7 -0.000000074 -0.000000226 -0.000001563 7 7 -0.000000215 0.000000216 0.000003978 8 7 -0.000000033 -0.000001311 0.000005354 9 7 -0.000000549 0.000002740 -0.000001128 10 6 -0.000000090 -0.000000020 0.000000266 11 6 0.000000185 -0.000000417 -0.000001523 12 6 0.000000225 -0.000001429 0.000001472 13 6 -0.000000164 0.000000332 0.000000394 14 6 -0.000000043 0.000001036 -0.000002734 15 6 0.000000496 -0.000001050 -0.000001750 16 6 0.000000246 -0.000000843 0.000000099 17 6 -0.000000355 0.000001916 0.000000791 18 6 0.000000226 -0.000001158 -0.000001743 19 6 0.000000149 -0.000000605 0.000000306 20 6 -0.000000509 0.000002271 0.000000726 21 6 0.000000206 -0.000001984 0.000003858 22 6 0.000000663 -0.000002789 -0.000001793 23 6 -0.000000260 0.000000972 0.000000617 24 6 0.000000223 -0.000000302 -0.000001606 25 6 -0.000000445 0.000000170 0.000005256 26 6 0.000000525 -0.000001142 -0.000001955 27 6 -0.000000191 0.000001389 -0.000001250 28 6 0.000000175 -0.000000335 -0.000002013 29 6 -0.000000282 0.000002122 -0.000000900 30 6 -0.000000214 0.000001271 -0.000001362 31 6 -0.000000361 0.000002087 -0.000001251 32 1 0.000000422 -0.000001426 -0.000001923 33 1 0.000000194 -0.000001430 0.000001593 34 1 0.000000484 -0.000002569 0.000001023 35 1 -0.000000277 0.000001996 -0.000002394 36 1 -0.000000135 0.000001476 -0.000002686 37 1 0.000000109 0.000000659 -0.000004029 38 1 -0.000000432 0.000001535 0.000001874 39 1 -0.000000671 0.000002906 0.000000828 40 1 0.000000315 -0.000001598 0.000000095 41 1 -0.000000798 0.000003484 0.000001004 42 1 0.000000455 -0.000003127 0.000003434 43 1 0.000000925 -0.000003736 -0.000002069 44 1 -0.000000593 0.000001033 0.000006231 45 1 0.000000625 -0.000002399 -0.000002446 46 1 -0.000000390 0.000001954 -0.000000750 47 1 0.000000321 -0.000001005 -0.000002223 48 1 -0.000000690 0.000003375 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000033 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.68D-11 DEPred=-4.53D-12 R=-3.71D+00 Trust test=-3.71D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.32575558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.007952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758163 -1.550224 2.613116 2 9 0 -3.555637 -0.925022 1.740172 3 9 0 -6.938571 -0.986910 -1.491850 4 8 0 -0.783425 0.307254 -1.221415 5 7 0 -2.204345 2.004707 0.784748 6 7 0 1.569340 -1.036722 0.238614 7 7 0 -1.995096 2.742727 -0.324989 8 7 0 -3.830406 3.466189 0.764800 9 7 0 8.697216 0.779604 -1.731490 10 6 0 -1.506735 -0.179299 -0.116407 11 6 0 -0.867495 -1.537585 0.291274 12 6 0 -1.388213 0.834180 1.047326 13 6 0 -2.976245 -0.397460 -0.489804 14 6 0 -0.783601 -2.491054 -0.903332 15 6 0 0.498881 -1.349174 0.899726 16 6 0 -3.934663 -0.764731 0.452960 17 6 0 -3.420155 -0.237166 -1.803062 18 6 0 2.669322 -0.932467 1.066506 19 6 0 -5.270034 -0.968928 0.152508 20 6 0 -4.751859 -0.433022 -2.158323 21 6 0 -3.307285 2.438491 1.413031 22 6 0 2.416522 -1.173447 2.389565 23 6 0 -5.651666 -0.795638 -1.169308 24 6 0 3.974130 -0.574147 0.479265 25 6 0 -2.994008 3.608048 -0.292458 26 6 0 5.158289 -0.666364 1.222995 27 6 0 4.034608 -0.132184 -0.848683 28 6 0 6.375597 -0.317040 0.660432 29 6 0 5.247454 0.218152 -1.422648 30 6 0 6.421301 0.127382 -0.666618 31 6 0 7.681989 0.488644 -1.256363 32 1 0 -1.519275 -1.969125 1.058063 33 1 0 -0.343962 1.144550 1.132516 34 1 0 -1.719484 0.407388 1.993864 35 1 0 -0.125535 -2.073307 -1.665962 36 1 0 -1.773752 -2.651130 -1.335990 37 1 0 -0.383486 -3.455195 -0.582646 38 1 0 -1.026870 1.241994 -1.341433 39 1 0 -2.694951 0.040053 -2.559036 40 1 0 -5.980308 -1.249763 0.919869 41 1 0 -5.093319 -0.309605 -3.178864 42 1 0 -3.675410 1.985406 2.323064 43 1 0 3.095862 -1.143140 3.228505 44 1 0 -3.115501 4.364823 -1.054056 45 1 0 5.135513 -1.024711 2.246325 46 1 0 3.117808 -0.064959 -1.422280 47 1 0 7.289749 -0.391607 1.238387 48 1 0 5.291149 0.562350 -2.449835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445422 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531043 4.239653 6.295539 0.000000 5 N 4.975632 3.364838 6.045293 2.987482 0.000000 6 N 2.561240 5.341587 8.682255 3.077899 4.877423 7 N 5.885772 4.489160 6.301564 2.864133 1.349064 8 N 7.045256 4.506615 5.880753 4.817470 2.186414 9 N 9.345174 12.848759 15.737085 9.506096 11.255060 10 C 3.802564 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114586 6.351436 2.387201 3.818182 12 C 3.569875 2.876205 6.369479 2.406368 1.450914 13 C 4.990268 2.363643 4.129355 2.416679 2.826786 14 C 3.953176 4.138207 6.363369 2.816328 5.007993 15 C 1.744520 4.162375 7.820906 2.981158 4.309195 16 C 5.225504 1.351396 3.585403 3.725987 3.282357 17 C 6.219734 3.611926 3.610848 2.754460 3.633311 18 C 2.534987 6.261310 9.942825 4.323535 5.697281 19 C 6.536945 2.337041 2.342702 4.862712 4.317486 20 C 7.373948 4.107466 2.352166 4.144185 4.592822 21 C 5.820473 3.388498 5.775634 4.225204 1.341412 22 C 1.715253 6.012496 10.130052 5.046912 5.833396 23 C 7.480778 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642669 11.096969 5.128695 6.702041 25 C 7.009201 4.999573 6.173472 4.079813 2.086778 26 C 4.698378 8.733091 12.401902 6.498234 7.844429 27 C 4.972925 8.058696 11.025193 4.852368 6.794036 28 C 6.073654 10.008241 13.503633 7.428505 8.889396 29 C 6.290332 9.423624 12.245659 6.034894 7.974565 30 C 6.755897 10.316951 13.431636 7.228294 8.946093 31 C 8.189580 11.715883 14.696717 8.467430 10.208045 32 H 2.789335 2.387927 6.069232 3.304451 4.041703 33 H 3.266291 3.868750 7.410755 2.536767 2.078903 34 H 3.217833 2.282791 6.429086 3.350262 2.061184 35 H 4.400573 4.968491 6.901307 2.509484 5.192073 36 H 4.818509 3.951878 5.428561 3.121844 5.134175 37 H 3.891680 4.675447 7.063160 3.837187 5.915727 38 H 5.159581 4.537280 6.319719 0.973349 2.547317 39 H 6.419044 4.489470 4.494647 2.348309 3.909150 40 H 6.954448 2.580191 2.608400 5.832409 4.986756 41 H 8.326224 5.190388 2.590311 4.773605 5.423323 42 H 5.678149 2.970639 5.834077 4.872690 2.128573 43 H 2.451379 6.819469 11.090357 6.079005 6.631220 44 H 7.964998 5.998657 6.591553 4.682996 3.127547 45 H 4.424014 8.706447 12.639577 6.988075 8.073853 46 H 4.904932 7.434761 10.098792 3.924094 6.122075 47 H 6.774503 10.870084 14.500127 8.468482 9.802343 48 H 7.116489 9.901215 12.364627 6.202786 8.290076 6 7 8 9 10 6 N 0.000000 7 N 5.225618 0.000000 8 N 7.050557 2.253753 0.000000 9 N 7.614917 10.961644 13.053373 0.000000 10 C 3.213013 2.969888 4.411979 10.375385 0.000000 11 C 2.488334 4.469042 5.834452 10.047121 1.555562 12 C 3.591853 2.427778 3.601611 10.461390 1.547727 13 C 4.647752 3.294024 4.151073 11.798177 1.531822 14 C 2.992567 5.403209 6.895973 10.063248 2.546839 15 C 1.296372 4.946059 6.476778 8.869482 2.534488 16 C 5.514887 4.082816 4.243677 12.912055 2.561590 17 C 5.450027 3.618738 4.525159 12.160166 2.551339 18 C 1.380664 6.099189 7.854023 6.862614 4.405224 19 C 6.840252 4.972887 4.702945 14.201792 3.854640 20 C 6.787291 4.587618 4.959594 13.510377 3.842477 21 C 6.102281 2.198889 1.322884 12.519903 3.526186 22 C 2.315815 6.493658 7.949226 7.761741 4.760270 23 C 7.360931 5.157850 5.022045 14.446033 4.320756 24 C 2.460671 6.876055 8.792988 5.387730 5.527260 25 C 6.532998 1.321992 1.355537 12.114274 4.072710 26 C 3.739883 8.073975 9.903766 4.831543 6.815701 27 C 2.842173 6.700499 8.798299 4.832249 5.589716 28 C 4.878111 8.966701 10.885137 3.509108 7.921717 29 C 4.226467 7.748088 9.886467 3.508771 6.890813 30 C 5.071105 8.820004 10.876309 2.595985 7.953021 31 C 6.475042 9.979695 12.061763 1.158054 9.283227 32 H 3.328726 4.933639 5.913542 10.941381 2.140798 33 H 3.036072 2.721164 4.204821 9.490976 2.159727 34 H 3.997839 3.302551 3.914442 11.069076 2.200615 35 H 2.752185 5.337382 7.093708 9.272774 2.810000 36 H 4.032612 5.492250 6.787101 11.025767 2.769230 37 H 3.215122 6.409205 7.848722 10.085263 3.494362 38 H 3.798606 2.054950 4.152478 9.742885 1.936758 39 H 5.212530 3.575642 4.906685 11.446101 2.725144 40 H 7.583316 5.776813 5.185203 15.052500 4.715148 41 H 7.523223 5.201954 5.603933 13.908995 4.717967 42 H 6.402000 3.226325 2.155210 13.075751 3.916647 43 H 3.358726 7.324284 8.676921 7.724873 5.770730 44 H 7.266046 2.101914 2.151016 12.363374 4.910840 45 H 4.092510 8.464682 10.136608 5.635982 7.100471 46 H 2.469948 5.935397 8.095061 5.651433 4.806743 47 H 5.842842 9.923535 11.779845 3.488964 8.902734 48 H 4.861754 7.896733 10.097967 3.487766 7.225383 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167170 3.064995 1.393648 3.840431 4.494161 17 C 3.548719 3.660777 1.395492 3.583426 4.888811 18 C 3.670999 4.425494 5.880541 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829520 20 C 4.723226 4.816233 2.436807 4.643014 6.145020 21 C 4.797926 2.527923 3.431179 6.002911 5.394144 22 C 3.914102 4.506459 6.162374 4.777033 2.434717 23 C 5.056884 5.074131 2.788933 5.161709 6.512797 24 C 4.940130 5.573221 7.019831 5.312448 3.585360 25 C 5.598244 3.473894 4.010406 6.515989 6.180261 26 C 6.159319 6.718569 8.317249 6.569385 4.720256 27 C 5.225444 5.825434 7.025043 5.364922 4.127877 28 C 7.354481 7.858227 9.422656 7.643678 5.971461 29 C 6.588835 7.107203 8.299302 6.631977 5.513518 30 C 7.537654 8.026560 9.413851 7.669606 6.301485 31 C 8.921573 9.364557 10.722442 8.981617 7.721615 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642581 34 H 2.721694 1.089874 2.897557 4.203640 3.033775 35 H 2.160619 4.172501 3.509752 1.090490 2.738069 36 H 2.170086 4.239838 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766532 3.750315 39 H 3.735345 3.917148 2.133604 3.577865 4.908518 40 H 5.159344 5.044443 3.426075 5.645408 6.479983 41 H 5.604229 5.735568 3.423561 5.339517 6.999164 42 H 4.942067 2.860787 3.752214 6.229839 5.529016 43 H 4.948850 5.364165 7.159074 5.825734 3.494277 44 H 6.457698 4.456991 4.797615 7.243171 7.037811 45 H 6.334144 6.888547 8.583733 6.863411 4.839108 46 H 4.581215 5.216476 6.173941 4.623444 3.728230 47 H 8.291618 8.766190 10.410443 8.612411 6.866405 48 H 7.060617 7.544395 8.550601 6.972628 6.151368 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767540 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392123 8.106966 2.428094 0.000000 21 C 3.402348 4.185110 6.870464 4.129384 4.804888 22 C 6.652446 7.247175 1.368380 8.008083 8.521573 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911132 7.745839 1.475048 9.258358 9.116999 25 C 4.534498 4.153216 7.384874 5.130984 4.785576 26 C 9.126029 9.106643 2.508038 10.487488 10.473719 27 C 8.099609 7.516339 2.484433 9.395684 8.888625 28 C 10.322060 10.101086 3.778904 11.674916 11.479508 29 C 9.423122 8.687893 3.763851 10.700833 10.047463 30 C 10.454440 9.913559 4.266655 11.771159 11.286219 31 C 11.808444 11.139268 5.704569 13.109704 12.500543 32 H 2.766011 3.846955 4.314983 3.986053 4.811897 33 H 4.123140 4.470987 3.660360 5.449164 5.722579 34 H 2.941984 4.210034 4.681540 4.229805 5.209822 35 H 4.551006 3.774219 4.071747 5.567078 4.933136 36 H 3.380589 2.959057 5.335420 4.155649 3.803335 37 H 4.574050 4.589824 4.289930 5.531756 5.540665 38 H 3.962581 2.851110 4.918159 5.012432 4.165157 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335829 4.693603 7.095671 3.997778 5.204841 43 H 7.568034 8.282267 2.213721 8.915174 9.545099 44 H 5.408737 4.672486 8.125407 5.877645 5.188100 45 H 9.249424 9.498275 2.735431 10.614264 10.840256 46 H 7.330999 6.551306 2.673530 8.582133 7.912578 47 H 11.258044 11.134466 4.655150 12.619849 12.511582 48 H 9.762324 8.771794 4.633909 10.984334 10.096424 21 22 23 24 25 21 C 0.000000 22 C 6.838251 0.000000 23 C 4.756490 8.826323 0.000000 24 C 7.935169 2.536641 9.768459 0.000000 25 C 2.091578 7.702582 5.217707 8.163409 0.000000 26 C 9.018990 3.022467 11.072261 1.401382 9.328834 27 C 8.101056 3.766787 9.714261 1.400870 7.981237 28 C 10.095422 4.404271 12.175059 2.421976 10.203127 29 C 9.281947 4.948100 10.949099 2.422059 8.982784 30 C 10.213302 5.202948 12.118630 2.791745 10.045052 31 C 11.475701 6.616682 13.395646 4.229675 11.164081 32 H 4.769703 4.230425 4.838896 5.697233 5.924829 33 H 3.245652 3.817532 6.102003 4.693247 3.888716 34 H 2.642699 4.445465 5.187966 5.972826 4.134719 35 H 6.321396 4.870226 5.693613 4.863818 6.510947 36 H 5.984404 5.798423 4.302191 6.375512 6.461833 37 H 6.875090 4.677655 5.930526 5.330751 7.535810 38 H 3.770805 5.622424 5.056709 5.623461 3.250875 39 H 4.680254 7.217228 3.372224 7.354260 4.237617 40 H 4.581647 8.524822 2.163075 9.987062 5.829756 41 H 5.641583 9.388894 2.141564 9.781131 5.299665 42 H 1.081185 6.862537 4.882260 8.274441 3.152496 43 H 7.558063 1.079927 9.796977 2.941670 8.488668 44 H 3.135930 8.551855 5.751154 8.775384 1.080509 45 H 9.163460 2.726821 11.317344 2.162018 9.695204 46 H 7.455741 4.031217 8.803497 2.146726 7.219541 47 H 10.969826 5.068020 13.169680 3.406306 11.139856 48 H 9.611177 5.890354 11.100860 3.406728 9.087045 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437931 32 H 6.805457 6.152694 8.075673 7.531715 8.391818 33 H 5.793303 4.972632 6.892864 6.216994 7.073917 34 H 7.003638 6.440557 8.236089 7.761867 8.569069 35 H 6.184202 4.662906 7.124696 5.846280 6.978738 36 H 7.651202 6.349772 8.708936 7.585356 8.679118 37 H 6.461361 5.534685 7.555029 6.775439 7.690711 38 H 6.962350 5.267801 7.825252 6.357829 7.561282 39 H 8.745065 6.945641 9.631579 8.025265 9.311010 40 H 11.157983 10.231095 12.393775 11.563079 12.578290 41 H 11.162397 9.422328 12.094473 10.502114 11.793592 42 H 9.288503 8.601659 10.444536 9.837228 10.692709 43 H 2.915989 4.304270 4.246657 5.302423 5.276812 44 H 9.947533 8.449219 10.721019 9.341828 10.443017 45 H 1.084498 3.404068 2.133931 3.875384 3.386120 46 H 3.394515 1.083538 3.874845 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399574 3.328945 0.000000 34 H 9.947777 2.561957 1.782522 0.000000 35 H 8.227320 3.061646 4.270104 4.699877 0.000000 36 H 9.963713 2.502275 4.748158 4.521660 1.777465 37 H 9.003314 2.488040 4.909276 4.831443 1.774747 38 H 8.741796 4.038729 2.568323 3.507205 3.450933 39 H 10.468002 4.301443 4.513825 4.670693 3.444672 40 H 13.943328 4.520774 6.127507 4.696195 6.453147 41 H 12.943790 5.786134 6.577154 6.217231 5.484377 42 H 12.001796 4.678405 3.636343 2.534593 6.707242 43 H 6.618861 5.166484 4.632395 5.207306 5.932825 44 H 11.473948 6.864975 4.778356 5.186518 7.124874 45 H 4.587331 6.825693 5.997576 7.007541 6.639591 46 H 4.600625 5.592896 4.469199 5.940752 3.822579 47 H 2.674411 8.950977 7.787460 9.076090 8.139398 48 H 2.673186 8.068184 6.702737 8.301774 6.074670 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096274 4.633114 2.389500 0.000000 40 H 4.974720 6.200475 5.988229 4.955803 0.000000 41 H 4.460767 6.230378 4.724364 2.501723 4.297704 42 H 6.205034 6.991428 4.582135 5.346083 4.212818 43 H 6.842646 5.654762 6.600767 8.272188 9.365791 44 H 7.148662 8.296916 3.767894 4.598420 6.605080 45 H 7.950860 6.661057 7.482308 9.248859 11.196947 46 H 5.533813 4.945477 4.346610 5.923800 9.469168 47 H 9.689165 8.460513 8.859474 10.691164 13.301591 48 H 7.840915 7.199205 6.450414 8.003906 11.903126 41 42 43 44 45 41 H 0.000000 42 H 6.127704 0.000000 43 H 10.431292 7.513838 0.000000 44 H 5.502440 4.168940 9.341253 0.000000 45 H 11.600563 9.311234 2.266910 10.393211 0.000000 46 H 8.400479 8.023678 4.774176 7.655893 4.295453 47 H 13.147594 11.272154 4.702559 11.668254 2.461197 48 H 10.446481 10.256942 6.322304 9.331601 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617346 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6308457871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2421 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 -0.000003048 -0.000001980 2 9 0.000000541 -0.000002429 -0.000000077 3 9 -0.000000271 0.000001284 0.000000679 4 8 -0.000000322 0.000001419 0.000000642 5 7 0.000000080 -0.000001123 0.000002967 6 7 0.000000349 -0.000000077 -0.000001495 7 7 -0.000000184 0.000000429 0.000004072 8 7 0.000000059 -0.000000992 0.000005460 9 7 -0.000000478 0.000002775 -0.000001152 10 6 0.000000063 0.000000017 0.000000269 11 6 0.000000185 -0.000000397 -0.000001585 12 6 0.000000205 -0.000001436 0.000001496 13 6 -0.000000032 0.000000369 0.000000369 14 6 -0.000000048 0.000000989 -0.000002745 15 6 0.000000194 -0.000001238 -0.000001596 16 6 0.000000096 -0.000000908 0.000000270 17 6 -0.000000541 0.000001933 0.000000548 18 6 0.000000515 -0.000001023 -0.000001676 19 6 0.000000034 -0.000000607 0.000000183 20 6 -0.000000546 0.000002247 0.000000834 21 6 0.000000052 -0.000002100 0.000003908 22 6 0.000000742 -0.000002853 -0.000002160 23 6 -0.000000181 0.000001003 0.000000542 24 6 0.000000089 -0.000000317 -0.000001597 25 6 -0.000000455 -0.000000247 0.000005118 26 6 0.000000169 -0.000001102 -0.000002098 27 6 -0.000000231 0.000001225 -0.000000923 28 6 0.000000149 -0.000000372 -0.000001749 29 6 -0.000000501 0.000002077 -0.000001024 30 6 -0.000000154 0.000001310 -0.000001397 31 6 -0.000000277 0.000002081 -0.000001315 32 1 0.000000380 -0.000001428 -0.000001884 33 1 0.000000205 -0.000001444 0.000001588 34 1 0.000000462 -0.000002624 0.000001075 35 1 -0.000000261 0.000002019 -0.000002409 36 1 -0.000000154 0.000001473 -0.000002691 37 1 0.000000111 0.000000662 -0.000004022 38 1 -0.000000443 0.000001541 0.000001905 39 1 -0.000000651 0.000002910 0.000000850 40 1 0.000000342 -0.000001599 0.000000107 41 1 -0.000000769 0.000003486 0.000001050 42 1 0.000000408 -0.000003160 0.000003516 43 1 0.000000889 -0.000003759 -0.000002096 44 1 -0.000000597 0.000001044 0.000006261 45 1 0.000000669 -0.000002344 -0.000002451 46 1 -0.000000316 0.000001935 -0.000000784 47 1 0.000000376 -0.000000961 -0.000002206 48 1 -0.000000650 0.000003361 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000058 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -1.05D-11 DEPred=-5.01D-12 R= 2.09D+00 Trust test= 2.09D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.69173544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 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-3.13350 D102 0.02103 -0.00000 0.00000 -0.00001 -0.00001 0.02103 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12062 -0.00000 0.00000 -0.00001 -0.00001 -3.12063 D105 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00000 0.00001 0.00001 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.912476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550232 2.613104 2 9 0 -3.555632 -0.925045 1.740165 3 9 0 -6.938574 -0.986893 -1.491851 4 8 0 -0.783427 0.307268 -1.221413 5 7 0 -2.204345 2.004701 0.784768 6 7 0 1.569341 -1.036721 0.238607 7 7 0 -1.995092 2.742735 -0.324959 8 7 0 -3.830410 3.466180 0.764829 9 7 0 8.697222 0.779590 -1.731491 10 6 0 -1.506735 -0.179296 -0.116408 11 6 0 -0.867494 -1.537585 0.291259 12 6 0 -1.388213 0.834171 1.047334 13 6 0 -2.976246 -0.397454 -0.489806 14 6 0 -0.783599 -2.491043 -0.903355 15 6 0 0.498881 -1.349178 0.899715 16 6 0 -3.934662 -0.764738 0.452955 17 6 0 -3.420159 -0.237143 -1.803061 18 6 0 2.669322 -0.932468 1.066501 19 6 0 -5.270033 -0.968932 0.152504 20 6 0 -4.751864 -0.432995 -2.158321 21 6 0 -3.307290 2.438474 1.413050 22 6 0 2.416518 -1.173457 2.389558 23 6 0 -5.651668 -0.795625 -1.169309 24 6 0 3.974130 -0.574149 0.479263 25 6 0 -2.994010 3.608048 -0.292426 26 6 0 5.158277 -0.666271 1.223024 27 6 0 4.034623 -0.132281 -0.848717 28 6 0 6.375585 -0.316951 0.660462 29 6 0 5.247471 0.218049 -1.422683 30 6 0 6.421304 0.127373 -0.666621 31 6 0 7.681994 0.488632 -1.256366 32 1 0 -1.519274 -1.969134 1.058044 33 1 0 -0.343962 1.144540 1.132527 34 1 0 -1.719484 0.407370 1.993868 35 1 0 -0.125533 -2.073287 -1.665982 36 1 0 -1.773750 -2.651116 -1.336016 37 1 0 -0.383482 -3.455186 -0.582679 38 1 0 -1.026869 1.242010 -1.341419 39 1 0 -2.694956 0.040087 -2.559033 40 1 0 -5.980305 -1.249778 0.919862 41 1 0 -5.093326 -0.309564 -3.178860 42 1 0 -3.675418 1.985378 2.323077 43 1 0 3.095856 -1.143162 3.228500 44 1 0 -3.115501 4.364832 -1.054016 45 1 0 5.135492 -1.024536 2.246383 46 1 0 3.117834 -0.065128 -1.422338 47 1 0 7.289728 -0.391444 1.238443 48 1 0 5.291177 0.562171 -2.449895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445410 0.000000 3 F 8.741149 4.679107 0.000000 4 O 4.531039 4.239653 6.295540 0.000000 5 N 4.975619 3.364843 6.045292 2.987482 0.000000 6 N 2.561240 5.341583 8.682257 3.077902 4.877422 7 N 5.885760 4.489168 6.301569 2.864134 1.349064 8 N 7.045244 4.506621 5.880744 4.817467 2.186414 9 N 9.345176 12.848760 15.737090 9.506102 11.255071 10 C 3.802558 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114582 6.351437 2.387200 3.818182 12 C 3.569863 2.876206 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826785 14 C 3.953179 4.138203 6.363373 2.816328 5.007993 15 C 1.744520 4.162370 7.820906 2.981159 4.309193 16 C 5.225496 1.351396 3.585403 3.725988 3.282360 17 C 6.219731 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261304 9.942826 4.323536 5.697277 19 C 6.536938 2.337042 2.342702 4.862712 4.317487 20 C 7.373945 4.107466 2.352166 4.144186 4.592819 21 C 5.820462 3.388501 5.775622 4.225201 1.341412 22 C 1.715252 6.012487 10.130049 5.046911 5.833388 23 C 7.480772 3.588196 1.340426 4.991880 4.852245 24 C 3.981017 7.642665 11.096970 5.128697 6.702041 25 C 7.009189 4.999578 6.173467 4.079810 2.086778 26 C 4.698378 8.733076 12.401901 6.498222 7.844384 27 C 4.972928 8.058707 11.025200 4.852392 6.794092 28 C 6.073655 10.008228 13.503633 7.428496 8.889360 29 C 6.290336 9.423635 12.245666 6.034914 7.974617 30 C 6.755900 10.316951 13.431639 7.228299 8.946101 31 C 8.189583 11.715883 14.696721 8.467435 10.208055 32 H 2.789335 2.387921 6.069231 3.304451 4.041703 33 H 3.266279 3.868750 7.410754 2.536767 2.078903 34 H 3.217821 2.282792 6.429083 3.350262 2.061184 35 H 4.400577 4.968488 6.901311 2.509483 5.192072 36 H 4.818511 3.951875 5.428566 3.121844 5.134176 37 H 3.891687 4.675442 7.063165 3.837186 5.915727 38 H 5.159573 4.537282 6.319722 0.973349 2.547316 39 H 6.419044 4.489471 4.494647 2.348310 3.909145 40 H 6.954439 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773606 5.423318 42 H 5.678139 2.970639 5.834060 4.872687 2.128573 43 H 2.451377 6.819459 11.090353 6.079006 6.631214 44 H 7.964986 5.998663 6.591551 4.682993 3.127547 45 H 4.424013 8.706423 12.639576 6.988054 8.073772 46 H 4.904936 7.434785 10.098803 3.924141 6.122181 47 H 6.774502 10.870064 14.500125 8.468465 9.802283 48 H 7.116493 9.901234 12.364637 6.202818 8.290162 6 7 8 9 10 6 N 0.000000 7 N 5.225617 0.000000 8 N 7.050556 2.253753 0.000000 9 N 7.614917 10.961654 13.053388 0.000000 10 C 3.213014 2.969890 4.411976 10.375389 0.000000 11 C 2.488334 4.469043 5.834449 10.047120 1.555562 12 C 3.591852 2.427778 3.601611 10.461398 1.547727 13 C 4.647753 3.294028 4.151069 11.798181 1.531823 14 C 2.992567 5.403211 6.895970 10.063241 2.546839 15 C 1.296372 4.946057 6.476776 8.869482 2.534487 16 C 5.514886 4.082823 4.243677 12.912058 2.561590 17 C 5.450032 3.618739 4.525148 12.160173 2.551340 18 C 1.380664 6.099183 7.854019 6.862615 4.405224 19 C 6.840252 4.972895 4.702943 14.201795 3.854640 20 C 6.787296 4.587621 4.959581 13.510383 3.842477 21 C 6.102281 2.198889 1.322884 12.519918 3.526182 22 C 2.315815 6.493648 7.949219 7.761745 4.760267 23 C 7.360933 5.157855 5.022037 14.446038 4.320756 24 C 2.460670 6.876053 8.792988 5.387731 5.527261 25 C 6.532997 1.321992 1.355537 12.114289 4.072707 26 C 3.739889 8.073925 9.903715 4.831544 6.815689 27 C 2.842164 6.700560 8.798363 4.832249 5.589735 28 C 4.878115 8.966659 10.885096 3.509108 7.921708 29 C 4.226460 7.748145 9.886530 3.508772 6.890829 30 C 5.071104 8.820010 10.876319 2.595985 7.953024 31 C 6.475042 9.979704 12.061777 1.158054 9.283231 32 H 3.328726 4.933640 5.913540 10.941380 2.140798 33 H 3.036070 2.721162 4.204822 9.490986 2.159727 34 H 3.997838 3.302552 3.914443 11.069084 2.200615 35 H 2.752186 5.337383 7.093704 9.272767 2.810000 36 H 4.032613 5.492254 6.787099 11.025761 2.769230 37 H 3.215121 6.409207 7.848719 10.085251 3.494362 38 H 3.798606 2.054951 4.152476 9.742892 1.936758 39 H 5.212537 3.575640 4.906672 11.446110 2.725145 40 H 7.583315 5.776821 5.185204 15.052502 4.715148 41 H 7.523229 5.201955 5.603917 13.909002 4.717967 42 H 6.402000 3.226326 2.155210 13.075767 3.916643 43 H 3.358726 7.324276 8.676916 7.724881 5.770728 44 H 7.266044 2.101914 2.151016 12.363388 4.910838 45 H 4.092523 8.464594 10.136514 5.635981 7.100450 46 H 2.469931 5.935515 8.095179 5.651433 4.806779 47 H 5.842848 9.923466 11.779772 3.488964 8.902718 48 H 4.861744 7.896830 10.098072 3.487767 7.225409 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902281 3.059713 0.000000 15 C 1.507546 2.889624 3.861742 2.489914 0.000000 16 C 3.167168 3.064996 1.393648 3.840430 4.494159 17 C 3.548721 3.660775 1.395492 3.583432 4.888813 18 C 3.670999 4.425491 5.880541 4.269912 2.216366 19 C 4.441280 4.372692 2.449614 4.853839 5.829518 20 C 4.723229 4.816231 2.436807 4.643020 6.145022 21 C 4.797923 2.527923 3.431172 6.002907 5.394141 22 C 3.914101 4.506453 6.162372 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161712 6.512797 24 C 4.940130 5.573221 7.019832 5.312447 3.585360 25 C 5.598241 3.473894 4.010402 6.515986 6.180257 26 C 6.159326 6.718535 8.317242 6.569411 4.720261 27 C 5.225436 5.825477 7.025056 5.364886 4.127872 28 C 7.354486 7.858200 9.422650 7.643698 5.971465 29 C 6.588827 7.107241 8.299314 6.631944 5.513514 30 C 7.537653 8.026566 9.413855 7.669600 6.301485 31 C 8.921572 9.364565 10.722445 8.981611 7.721615 32 H 1.094993 2.806387 2.643630 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189936 2.642578 34 H 2.721693 1.089874 2.897556 4.203639 3.033772 35 H 2.160619 4.172500 3.509753 1.090490 2.738070 36 H 2.170086 4.239838 2.690922 1.092345 3.443600 37 H 2.162228 4.697341 4.010084 1.092016 2.722375 38 H 3.227567 2.450111 2.685732 3.766532 3.750314 39 H 3.735349 3.917146 2.133605 3.577873 4.908522 40 H 5.159342 5.044443 3.426075 5.645407 6.479979 41 H 5.604232 5.735566 3.423560 5.339524 6.999167 42 H 4.942064 2.860788 3.752205 6.229834 5.529014 43 H 4.948849 5.364160 7.159072 5.825735 3.494276 44 H 6.457696 4.456990 4.797613 7.243169 7.037808 45 H 6.334159 6.888485 8.583720 6.863463 4.839119 46 H 4.581199 5.216558 6.173967 4.623373 3.728221 47 H 8.291626 8.766145 10.410432 8.612445 6.866410 48 H 7.060604 7.544457 8.550620 6.972575 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634543 6.767543 0.000000 19 C 1.383902 2.789585 7.991876 0.000000 20 C 2.756200 1.392122 8.106969 2.428094 0.000000 21 C 3.402344 4.185097 6.870461 4.129377 4.804875 22 C 6.652441 7.247175 1.368380 8.008078 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911131 7.745843 1.475048 9.258357 9.117003 25 C 4.534499 4.153206 7.384869 5.130984 4.785566 26 C 9.126019 9.106641 2.508039 10.487481 10.473720 27 C 8.099620 7.516352 2.484433 9.395693 8.888635 28 C 10.322052 10.101085 3.778904 11.674910 11.479509 29 C 9.423133 8.687905 3.763851 10.700842 10.047473 30 C 10.454441 9.913565 4.266656 11.771161 11.286225 31 C 11.808446 11.139274 5.704570 13.109707 12.500549 32 H 2.766008 3.846957 4.314983 3.986050 4.811898 33 H 4.123140 4.470986 3.660356 5.449164 5.722577 34 H 2.941983 4.210032 4.681537 4.229803 5.209820 35 H 4.551006 3.774225 4.071750 5.567079 4.933142 36 H 3.380589 2.959064 5.335422 4.155650 3.803342 37 H 4.574049 4.589830 4.289932 5.531757 5.540672 38 H 3.962584 2.851112 4.918157 5.012435 4.165159 39 H 3.355098 1.083637 6.547201 3.873186 2.148312 40 H 2.153584 3.872220 8.656687 1.082682 3.413417 41 H 3.839240 2.167384 8.869600 3.400585 1.083204 42 H 3.335821 4.693589 7.095670 3.997766 5.204824 43 H 7.568027 8.282266 2.213721 8.915168 9.545098 44 H 5.408740 4.672479 8.125402 5.877647 5.188093 45 H 9.249409 9.498271 2.735433 10.614253 10.840256 46 H 7.331021 6.551327 2.673530 8.582150 7.912594 47 H 11.258030 11.134461 4.655150 12.619839 12.511581 48 H 9.762342 8.771811 4.633909 10.984348 10.096437 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756478 8.826320 0.000000 24 C 7.935171 2.536642 9.768461 0.000000 25 C 2.091578 7.702574 5.217702 8.163409 0.000000 26 C 9.018945 3.022462 11.072258 1.401382 9.328782 27 C 8.101115 3.766794 9.714270 1.400870 7.981303 28 C 10.095387 4.404269 12.175057 2.421977 10.203084 29 C 9.282004 4.948107 10.949108 2.422059 8.982849 30 C 10.213313 5.202951 12.118634 2.791746 10.045062 31 C 11.475715 6.616686 13.395650 4.229677 11.164094 32 H 4.769700 4.230425 4.838895 5.697233 5.924827 33 H 3.245654 3.817525 6.102002 4.693247 3.888716 34 H 2.642700 4.445458 5.187963 5.972825 4.134719 35 H 6.321392 4.870229 5.693616 4.863819 6.510943 36 H 5.984400 5.798424 4.302196 6.375512 6.461831 37 H 6.875087 4.677658 5.930530 5.330749 7.535807 38 H 3.770802 5.622419 5.056712 5.623461 3.250872 39 H 4.680242 7.217231 3.372224 7.354267 4.237604 40 H 4.581643 8.524815 2.163075 9.987061 5.829758 41 H 5.641567 9.388895 2.141564 9.781136 5.299653 42 H 1.081186 6.862533 4.882244 8.274444 3.152496 43 H 7.558059 1.079927 9.796974 2.941674 8.488663 44 H 3.135929 8.551847 5.751152 8.775383 1.080509 45 H 9.163375 2.726810 11.317339 2.162018 9.695111 46 H 7.455848 4.031227 8.803511 2.146726 7.219665 47 H 10.969763 5.068015 13.169675 3.406306 11.139783 48 H 9.611269 5.890363 11.100872 3.406729 9.087153 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152685 8.075678 7.531707 8.391817 33 H 5.793260 4.972686 6.892831 6.217042 7.073924 34 H 7.003606 6.440594 8.236064 7.761901 8.569074 35 H 6.184230 4.662867 7.124718 5.846246 6.978733 36 H 7.651228 6.349739 8.708956 7.585325 8.679113 37 H 6.461401 5.534630 7.555058 6.775389 7.690702 38 H 6.962323 5.267840 7.825230 6.357864 7.561287 39 H 8.745066 6.945655 9.631581 8.025279 9.311018 40 H 11.157974 10.231102 12.393768 11.563087 12.578291 41 H 11.162400 9.422338 12.094477 10.502124 11.793599 42 H 9.288462 8.601715 10.444505 9.837282 10.692721 43 H 2.915979 4.304284 4.246653 5.302437 5.276820 44 H 9.947478 8.449287 10.720973 9.341896 10.443026 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399583 3.328944 0.000000 34 H 9.947784 2.561956 1.782522 0.000000 35 H 8.227314 3.061646 4.270102 4.699877 0.000000 36 H 9.963706 2.502275 4.748158 4.521660 1.777465 37 H 9.003302 2.488041 4.909275 4.831443 1.774747 38 H 8.741802 4.038728 2.568321 3.507204 3.450933 39 H 10.468010 4.301446 4.513824 4.670691 3.444681 40 H 13.943330 4.520770 6.127507 4.696193 6.453147 41 H 12.943797 5.786136 6.577152 6.217228 5.484385 42 H 12.001811 4.678401 3.636346 2.534594 6.707238 43 H 6.618869 5.166482 4.632390 5.207299 5.932827 44 H 11.473961 6.864973 4.778355 5.186518 7.124871 45 H 4.587330 6.825711 5.997498 7.007482 6.639643 46 H 4.600625 5.592879 4.469303 5.940821 3.822499 47 H 2.674412 8.950986 7.787406 9.076049 8.139433 48 H 2.673186 8.068171 6.702812 8.301828 6.074612 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801384 0.000000 39 H 3.096283 4.633123 2.389501 0.000000 40 H 4.974720 6.200475 5.988232 4.955803 0.000000 41 H 4.460776 6.230387 4.724367 2.501723 4.297704 42 H 6.205029 6.991424 4.582133 5.346070 4.212808 43 H 6.842645 5.654762 6.600763 8.272190 9.365783 44 H 7.148661 8.296914 3.767891 4.598408 6.605085 45 H 7.950910 6.661135 7.482262 9.248858 11.196934 46 H 5.533749 4.945375 4.346691 5.923823 9.469183 47 H 9.689199 8.460564 8.859438 10.691163 13.301579 48 H 7.840863 7.199126 6.450473 8.003924 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127686 0.000000 43 H 10.431292 7.513835 0.000000 44 H 5.502430 4.168940 9.341248 0.000000 45 H 11.600567 9.311155 2.266879 10.393114 0.000000 46 H 8.400492 8.023776 4.774195 7.656022 4.295454 47 H 13.147596 11.272096 4.702549 11.668176 2.461195 48 H 10.446493 10.257027 6.322323 9.331717 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6310344162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 -0.000002 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 3360 2949. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000871 -0.000003535 -0.000002014 2 9 0.000000445 -0.000002421 -0.000000131 3 9 -0.000000291 0.000001284 0.000000668 4 8 -0.000000408 0.000001403 0.000000713 5 7 0.000000098 -0.000001167 0.000003175 6 7 0.000000161 -0.000000433 -0.000001631 7 7 -0.000000752 -0.000000368 0.000003589 8 7 -0.000000607 -0.000001828 0.000004718 9 7 -0.000000459 0.000002702 -0.000001218 10 6 0.000000010 0.000000014 0.000000289 11 6 0.000000165 -0.000000547 -0.000001537 12 6 0.000000174 -0.000001241 0.000001473 13 6 -0.000000110 0.000000353 0.000000308 14 6 -0.000000040 0.000001021 -0.000002748 15 6 0.000000272 -0.000000751 -0.000001635 16 6 0.000000184 -0.000000869 0.000000140 17 6 -0.000000416 0.000001938 0.000000753 18 6 0.000000241 -0.000001285 -0.000001741 19 6 0.000000174 -0.000000602 0.000000321 20 6 -0.000000482 0.000002264 0.000000797 21 6 0.000000543 -0.000001734 0.000004214 22 6 0.000000672 -0.000002434 -0.000001825 23 6 -0.000000315 0.000000970 0.000000535 24 6 0.000000206 -0.000000344 -0.000001624 25 6 0.000000241 0.000001009 0.000005977 26 6 0.000000429 -0.000001107 -0.000001994 27 6 -0.000000209 0.000001354 -0.000001136 28 6 0.000000233 -0.000000342 -0.000001934 29 6 -0.000000367 0.000002108 -0.000000930 30 6 -0.000000167 0.000001219 -0.000001401 31 6 -0.000000451 0.000002180 -0.000001122 32 1 0.000000488 -0.000001437 -0.000001971 33 1 0.000000188 -0.000001420 0.000001609 34 1 0.000000476 -0.000002566 0.000001008 35 1 -0.000000265 0.000002015 -0.000002385 36 1 -0.000000141 0.000001497 -0.000002679 37 1 0.000000105 0.000000668 -0.000004017 38 1 -0.000000452 0.000001548 0.000001887 39 1 -0.000000628 0.000002903 0.000000851 40 1 0.000000318 -0.000001597 0.000000093 41 1 -0.000000807 0.000003478 0.000001010 42 1 0.000000445 -0.000003134 0.000003454 43 1 0.000000922 -0.000003690 -0.000002086 44 1 -0.000000616 0.000000992 0.000006188 45 1 0.000000628 -0.000002406 -0.000002457 46 1 -0.000000368 0.000001955 -0.000000756 47 1 0.000000325 -0.000000989 -0.000002260 48 1 -0.000000663 0.000003372 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001723 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 0.000000075 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -2.18D-11 DEPred=-3.91D-11 R= 5.58D-01 Trust test= 5.58D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.18079030D-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= 2.06676509D-03 Quartic linear search produced a step of -0.31114. Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 -0.00000 0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 -0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 -0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 -0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 0.00000 0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 -0.00000 -0.00000 0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 -0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 0.00000 0.00000 -0.00000 0.00000 1.92501 A55 2.13965 -0.00000 -0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 -0.00000 -0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 -0.00000 -0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 -0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 -0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 -0.00000 0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 -0.00000 0.00000 2.07987 A66 2.00085 -0.00000 -0.00000 0.00000 -0.00000 2.00085 A67 2.12476 0.00000 -0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 -0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 -0.00000 0.00000 2.07693 A72 2.10574 -0.00000 -0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 -0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 0.00000 -0.00000 0.00000 0.00000 2.08713 A79 2.10315 -0.00000 0.00000 -0.00000 0.00000 2.10315 A80 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 0.00000 0.00000 -0.00000 0.00000 2.10052 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D2 -3.13846 0.00000 -0.00000 0.00000 0.00000 -3.13846 D3 -0.00611 -0.00000 -0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 -0.00000 -0.00000 -0.00000 -0.00000 3.12663 D5 -2.90048 -0.00000 -0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 0.00000 -0.00000 -0.00000 -0.00000 -0.82161 D7 1.30043 -0.00000 -0.00000 -0.00000 -0.00000 1.30043 D8 3.02896 0.00000 0.00000 0.00001 0.00001 3.02897 D9 0.01399 0.00000 0.00000 0.00000 0.00000 0.01399 D10 -1.01983 0.00000 0.00000 0.00000 0.00000 -1.01983 D11 1.05757 0.00000 0.00000 0.00000 0.00001 1.05757 D12 3.12688 0.00000 0.00000 0.00000 0.00000 3.12689 D13 1.96656 0.00000 0.00000 0.00001 0.00001 1.96657 D14 -2.23922 0.00000 0.00000 0.00001 0.00001 -2.23921 D15 -0.16991 -0.00000 0.00000 0.00001 0.00001 -0.16990 D16 -0.01981 0.00000 0.00000 0.00000 0.00000 -0.01981 D17 3.12901 -0.00000 -0.00000 -0.00000 -0.00000 3.12901 D18 -3.01908 0.00000 -0.00000 -0.00000 -0.00000 -3.01908 D19 0.12974 -0.00000 -0.00000 -0.00001 -0.00001 0.12973 D20 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D21 3.14041 -0.00000 0.00000 -0.00000 0.00000 3.14041 D22 -0.00052 -0.00000 -0.00000 0.00000 -0.00000 -0.00052 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13489 D24 -0.00404 -0.00000 -0.00000 -0.00000 -0.00001 -0.00405 D25 3.13233 0.00000 0.00000 0.00000 0.00000 3.13233 D26 0.01599 -0.00000 -0.00000 -0.00000 -0.00001 0.01599 D27 -3.13323 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D28 -0.00733 0.00000 0.00000 0.00001 0.00001 -0.00732 D29 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92924 0.00000 -0.00000 -0.00000 -0.00000 -0.92924 D31 1.22419 -0.00000 -0.00000 -0.00000 -0.00000 1.22419 D32 -3.00950 0.00000 -0.00000 -0.00000 -0.00000 -3.00950 D33 -2.99533 0.00000 -0.00000 -0.00000 -0.00000 -2.99533 D34 -0.84190 -0.00000 -0.00000 -0.00000 -0.00000 -0.84190 D35 1.20760 0.00000 -0.00000 -0.00000 -0.00000 1.20760 D36 1.16470 -0.00000 -0.00000 -0.00000 -0.00000 1.16470 D37 -2.96505 -0.00000 -0.00000 -0.00000 -0.00000 -2.96505 D38 -0.91556 -0.00000 -0.00000 -0.00000 -0.00000 -0.91556 D39 1.29046 -0.00000 0.00000 -0.00000 -0.00000 1.29046 D40 -0.78996 -0.00000 0.00000 -0.00000 -0.00000 -0.78996 D41 -2.90126 -0.00000 0.00000 -0.00000 -0.00000 -2.90126 D42 -2.94496 -0.00000 0.00000 -0.00000 -0.00000 -2.94496 D43 1.25780 -0.00000 0.00000 -0.00000 -0.00000 1.25780 D44 -0.85350 -0.00000 0.00000 -0.00000 -0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 -0.00000 0.00000 -0.83213 D46 -2.91256 0.00000 0.00000 -0.00000 -0.00000 -2.91256 D47 1.25933 0.00000 0.00000 -0.00000 -0.00000 1.25933 D48 -3.04281 0.00000 0.00000 0.00000 0.00000 -3.04281 D49 0.09997 0.00000 0.00000 0.00000 0.00000 0.09997 D50 1.18203 0.00000 0.00000 0.00000 0.00000 1.18203 D51 -1.95838 0.00000 0.00000 0.00000 0.00000 -1.95837 D52 -0.93679 -0.00000 0.00000 0.00000 0.00000 -0.93679 D53 2.20599 -0.00000 0.00000 0.00000 0.00000 2.20600 D54 1.10601 0.00000 0.00000 0.00000 0.00000 1.10601 D55 -0.99515 0.00000 0.00000 0.00000 0.00000 -0.99515 D56 -3.08743 0.00000 0.00000 0.00000 0.00000 -3.08742 D57 -1.06322 -0.00000 0.00000 0.00000 0.00000 -1.06321 D58 3.11881 -0.00000 0.00000 0.00000 0.00000 3.11881 D59 1.02653 -0.00000 0.00000 0.00000 0.00000 1.02653 D60 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D61 1.05303 0.00000 0.00000 0.00000 0.00000 1.05303 D62 -1.03924 0.00000 0.00000 0.00000 0.00000 -1.03924 D63 1.86191 0.00000 0.00000 0.00000 0.00000 1.86191 D64 -1.28311 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0.00000 0.00000 -3.13967 D83 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12667 0.00000 0.00000 -0.00000 0.00000 -3.12667 D87 3.13891 0.00000 -0.00000 0.00000 0.00000 3.13891 D88 0.00710 -0.00000 0.00000 -0.00000 0.00000 0.00710 D89 -2.95728 0.00000 0.00003 -0.00000 0.00002 -2.95725 D90 0.18438 0.00000 0.00003 -0.00000 0.00002 0.18441 D91 0.19244 0.00000 0.00003 -0.00000 0.00003 0.19247 D92 -2.94908 0.00000 0.00003 -0.00000 0.00003 -2.94906 D93 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 -0.00000 -0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02103 0.00000 0.00000 0.00000 0.00000 0.02103 D103 0.00803 -0.00000 0.00000 -0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 -0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 -0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 -0.00000 0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 -0.00000 0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 0.00000 0.00264 D122 3.14111 0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 -0.00000 0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.686088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550230 2.613108 2 9 0 -3.555636 -0.925039 1.740166 3 9 0 -6.938572 -0.986901 -1.491856 4 8 0 -0.783427 0.307265 -1.221413 5 7 0 -2.204348 2.004702 0.784763 6 7 0 1.569341 -1.036722 0.238609 7 7 0 -1.995098 2.742731 -0.324968 8 7 0 -3.830407 3.466187 0.764828 9 7 0 8.697221 0.779591 -1.731493 10 6 0 -1.506736 -0.179296 -0.116407 11 6 0 -0.867495 -1.537585 0.291263 12 6 0 -1.388215 0.834174 1.047332 13 6 0 -2.976246 -0.397457 -0.489806 14 6 0 -0.783599 -2.491045 -0.903348 15 6 0 0.498881 -1.349176 0.899718 16 6 0 -3.934663 -0.764737 0.452955 17 6 0 -3.420157 -0.237151 -1.803063 18 6 0 2.669322 -0.932467 1.066502 19 6 0 -5.270034 -0.968933 0.152502 20 6 0 -4.751861 -0.433005 -2.158324 21 6 0 -3.307286 2.438483 1.413051 22 6 0 2.416520 -1.173452 2.389560 23 6 0 -5.651667 -0.795631 -1.169312 24 6 0 3.974130 -0.574149 0.479263 25 6 0 -2.994009 3.608052 -0.292430 26 6 0 5.158280 -0.666296 1.223016 27 6 0 4.034619 -0.132256 -0.848709 28 6 0 6.375589 -0.316975 0.660454 29 6 0 5.247467 0.218075 -1.422674 30 6 0 6.421304 0.127374 -0.666621 31 6 0 7.681993 0.488634 -1.256366 32 1 0 -1.519274 -1.969131 1.058049 33 1 0 -0.343965 1.144543 1.132526 34 1 0 -1.719487 0.407375 1.993867 35 1 0 -0.125532 -2.073292 -1.665975 36 1 0 -1.773750 -2.651119 -1.336009 37 1 0 -0.383483 -3.455188 -0.582670 38 1 0 -1.026872 1.242006 -1.341423 39 1 0 -2.694953 0.040076 -2.559034 40 1 0 -5.980307 -1.249776 0.919861 41 1 0 -5.093321 -0.309579 -3.178864 42 1 0 -3.675412 1.985392 2.323080 43 1 0 3.095858 -1.143152 3.228501 44 1 0 -3.115502 4.364833 -1.054022 45 1 0 5.135498 -1.024582 2.246367 46 1 0 3.117827 -0.065085 -1.422323 47 1 0 7.289734 -0.391488 1.238427 48 1 0 5.291170 0.562217 -2.449880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531040 4.239654 6.295539 0.000000 5 N 4.975624 3.364842 6.045293 2.987482 0.000000 6 N 2.561240 5.341586 8.682257 3.077902 4.877425 7 N 5.885765 4.489164 6.301565 2.864133 1.349064 8 N 7.045248 4.506623 5.880757 4.817471 2.186414 9 N 9.345176 12.848762 15.737088 9.506101 11.255072 10 C 3.802560 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387201 3.818182 12 C 3.569868 2.876206 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138205 6.363371 2.816328 5.007993 15 C 1.744520 4.162374 7.820906 2.981159 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611926 3.610847 2.754460 3.633310 18 C 2.534987 6.261309 9.942826 4.323536 5.697280 19 C 6.536942 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144185 4.592821 21 C 5.820466 3.388504 5.775636 4.225205 1.341412 22 C 1.715253 6.012493 10.130051 5.046910 5.833391 23 C 7.480775 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642669 11.096970 5.128697 6.702044 25 C 7.009194 4.999578 6.173475 4.079814 2.086778 26 C 4.698378 8.733083 12.401901 6.498226 7.844398 27 C 4.972927 8.058707 11.025198 4.852387 6.794080 28 C 6.073654 10.008234 13.503633 7.428499 8.889372 29 C 6.290335 9.423635 12.245664 6.034910 7.974607 30 C 6.755899 10.316954 13.431638 7.228298 8.946102 31 C 8.189582 11.715886 14.696720 8.467435 10.208056 32 H 2.789335 2.387925 6.069232 3.304451 4.041703 33 H 3.266283 3.868750 7.410754 2.536767 2.078903 34 H 3.217827 2.282791 6.429084 3.350262 2.061184 35 H 4.400575 4.968490 6.901309 2.509484 5.192073 36 H 4.818511 3.951877 5.428563 3.121843 5.134176 37 H 3.891685 4.675444 7.063161 3.837187 5.915727 38 H 5.159577 4.537281 6.319719 0.973349 2.547316 39 H 6.419043 4.489470 4.494647 2.348309 3.909147 40 H 6.954445 2.580191 2.608400 5.832409 4.986758 41 H 8.326223 5.190388 2.590311 4.773605 5.423321 42 H 5.678142 2.970647 5.834079 4.872691 2.128573 43 H 2.451378 6.819465 11.090355 6.079005 6.631216 44 H 7.964990 5.998662 6.591557 4.682996 3.127547 45 H 4.424013 8.706432 12.639576 6.988060 8.073796 46 H 4.904935 7.434782 10.098799 3.924130 6.122156 47 H 6.774502 10.870072 14.500126 8.468470 9.802302 48 H 7.116492 9.901232 12.364634 6.202811 8.290143 6 7 8 9 10 6 N 0.000000 7 N 5.225621 0.000000 8 N 7.050559 2.253753 0.000000 9 N 7.614917 10.961657 13.053386 0.000000 10 C 3.213015 2.969889 4.411981 10.375389 0.000000 11 C 2.488334 4.469042 5.834454 10.047121 1.555562 12 C 3.591855 2.427778 3.601611 10.461399 1.547727 13 C 4.647754 3.294025 4.151077 11.798181 1.531823 14 C 2.992566 5.403209 6.895975 10.063242 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082818 4.243684 12.912059 2.561590 17 C 5.450030 3.618737 4.525161 12.160170 2.551340 18 C 1.380664 6.099187 7.854021 6.862615 4.405224 19 C 6.840253 4.972890 4.702952 14.201795 3.854640 20 C 6.787294 4.587618 4.959596 13.510380 3.842477 21 C 6.102283 2.198889 1.322884 12.519915 3.526187 22 C 2.315815 6.493652 7.949220 7.761744 4.760268 23 C 7.360933 5.157851 5.022050 14.446036 4.320756 24 C 2.460670 6.876057 8.792989 5.387731 5.527262 25 C 6.533001 1.321992 1.355537 12.114287 4.072711 26 C 3.739887 8.073942 9.903729 4.831544 6.815692 27 C 2.842167 6.700548 8.798348 4.832249 5.589731 28 C 4.878114 8.966674 10.885107 3.509109 7.921711 29 C 4.226462 7.748135 9.886516 3.508771 6.890826 30 C 5.071104 8.820013 10.876318 2.595985 7.953024 31 C 6.475042 9.979707 12.061774 1.158054 9.283231 32 H 3.328726 4.933639 5.913544 10.941380 2.140798 33 H 3.036074 2.721164 4.204820 9.490987 2.159727 34 H 3.997842 3.302552 3.914442 11.069085 2.200615 35 H 2.752184 5.337382 7.093710 9.272767 2.810000 36 H 4.032612 5.492250 6.787105 11.025761 2.769229 37 H 3.215121 6.409206 7.848724 10.085254 3.494362 38 H 3.798608 2.054950 4.152479 9.742893 1.936758 39 H 5.212533 3.575639 4.906685 11.446106 2.725144 40 H 7.583317 5.776816 5.185211 15.052503 4.715148 41 H 7.523226 5.201953 5.603934 13.908998 4.717967 42 H 6.402002 3.226326 2.155210 13.075763 3.916648 43 H 3.358726 7.324279 8.676915 7.724879 5.770728 44 H 7.266048 2.101914 2.151016 12.363388 4.910841 45 H 4.092519 8.464621 10.136538 5.635981 7.100456 46 H 2.469936 5.935488 8.095151 5.651433 4.806771 47 H 5.842846 9.923489 11.779791 3.488965 8.902723 48 H 4.861747 7.896809 10.098047 3.487766 7.225404 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059712 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840431 4.494161 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425494 5.880542 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829519 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797928 2.527923 3.431181 6.002913 5.394144 22 C 3.914102 4.506455 6.162373 4.777035 2.434717 23 C 5.056885 5.074131 2.788933 5.161710 6.512798 24 C 4.940130 5.573223 7.019832 5.312447 3.585360 25 C 5.598245 3.473894 4.010408 6.515990 6.180260 26 C 6.159324 6.718547 8.317244 6.569404 4.720260 27 C 5.225438 5.825469 7.025053 5.364895 4.127873 28 C 7.354484 7.858210 9.422653 7.643692 5.971464 29 C 6.588829 7.107234 8.299312 6.631952 5.513515 30 C 7.537653 8.026567 9.413855 7.669601 6.301485 31 C 8.921572 9.364566 10.722445 8.981612 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642579 34 H 2.721694 1.089874 2.897556 4.203640 3.033774 35 H 2.160619 4.172501 3.509753 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766532 3.750315 39 H 3.735347 3.917147 2.133604 3.577869 4.908520 40 H 5.159343 5.044443 3.426075 5.645407 6.479982 41 H 5.604230 5.735567 3.423561 5.339520 6.999166 42 H 4.942069 2.860788 3.752216 6.229841 5.529017 43 H 4.948849 5.364161 7.159073 5.825735 3.494277 44 H 6.457698 4.456991 4.797618 7.243172 7.037810 45 H 6.334155 6.888504 8.583724 6.863449 4.839116 46 H 4.581204 5.216539 6.173961 4.623391 3.728224 47 H 8.291624 8.766160 10.410435 8.612435 6.866409 48 H 7.060608 7.544444 8.550616 6.972588 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767542 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402353 4.185110 6.870462 4.129388 4.804889 22 C 6.652444 7.247175 1.368380 8.008081 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745842 1.475048 9.258358 9.117001 25 C 4.534502 4.153216 7.384872 5.130988 4.785577 26 C 9.126023 9.106641 2.508038 10.487484 10.473719 27 C 8.099619 7.516348 2.484433 9.395692 8.888632 28 C 10.322056 10.101085 3.778904 11.674913 11.479508 29 C 9.423132 8.687901 3.763851 10.700841 10.047469 30 C 10.454442 9.913563 4.266655 11.771161 11.286222 31 C 11.808447 11.139272 5.704570 13.109707 12.500547 32 H 2.766010 3.846956 4.314983 3.986053 4.811898 33 H 4.123140 4.470986 3.660359 5.449164 5.722578 34 H 2.941983 4.210032 4.681541 4.229803 5.209820 35 H 4.551006 3.774222 4.071747 5.567079 4.933139 36 H 3.380588 2.959060 5.335420 4.155649 3.803338 37 H 4.574049 4.589827 4.289931 5.531756 5.540668 38 H 3.962582 2.851110 4.918159 5.012433 4.165157 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839241 2.167384 8.869597 3.400585 1.083204 42 H 3.335834 4.693603 7.095670 3.997782 5.204841 43 H 7.568031 8.282266 2.213721 8.915171 9.545098 44 H 5.408742 4.672487 8.125405 5.877650 5.188102 45 H 9.249414 9.498271 2.735432 10.614257 10.840255 46 H 7.331017 6.551321 2.673530 8.582146 7.912589 47 H 11.258036 11.134462 4.655150 12.619843 12.511581 48 H 9.762339 8.771806 4.633909 10.984345 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756492 8.826322 0.000000 24 C 7.935171 2.536642 9.768461 0.000000 25 C 2.091578 7.702576 5.217710 8.163411 0.000000 26 C 9.018957 3.022463 11.072259 1.401382 9.328797 27 C 8.101101 3.766792 9.714267 1.400870 7.981289 28 C 10.095396 4.404269 12.175058 2.421977 10.203097 29 C 9.281991 4.948105 10.949105 2.422059 8.982835 30 C 10.213311 5.202950 12.118633 2.791746 10.045061 31 C 11.475712 6.616685 13.395649 4.229676 11.164093 32 H 4.769705 4.230425 4.838896 5.697233 5.924830 33 H 3.245651 3.817527 6.102003 4.693250 3.888716 34 H 2.642699 4.445462 5.187964 5.972829 4.134719 35 H 6.321398 4.870227 5.693615 4.863817 6.510948 36 H 5.984406 5.798424 4.302193 6.375511 6.461835 37 H 6.875092 4.677659 5.930527 5.330749 7.535811 38 H 3.770805 5.622421 5.056710 5.623463 3.250875 39 H 4.680253 7.217229 3.372224 7.354263 4.237615 40 H 4.581652 8.524819 2.163075 9.987063 5.829761 41 H 5.641582 9.388894 2.141564 9.781133 5.299665 42 H 1.081186 6.862532 4.882262 8.274443 3.152496 43 H 7.558058 1.079927 9.796976 2.941673 8.488662 44 H 3.135929 8.551849 5.751158 8.775386 1.080509 45 H 9.163397 2.726813 11.317341 2.162018 9.695137 46 H 7.455822 4.031224 8.803507 2.146726 7.219636 47 H 10.969780 5.068016 13.169677 3.406306 11.139803 48 H 9.611247 5.890360 11.100869 3.406729 9.087128 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805463 6.152688 8.075677 7.531709 8.391817 33 H 5.793274 4.972676 6.892843 6.217033 7.073925 34 H 7.003617 6.440588 8.236074 7.761896 8.569076 35 H 6.184221 4.662875 7.124710 5.846253 6.978732 36 H 7.651220 6.349746 8.708950 7.585332 8.679113 37 H 6.461390 5.534644 7.555051 6.775402 7.690704 38 H 6.962332 5.267832 7.825238 6.357858 7.561289 39 H 8.745064 6.945650 9.631579 8.025274 9.311014 40 H 11.157979 10.231102 12.393772 11.563086 12.578292 41 H 11.162398 9.422333 12.094474 10.502120 11.793595 42 H 9.288472 8.601701 10.444512 9.837268 10.692718 43 H 2.915981 4.304280 4.246654 5.302433 5.276818 44 H 9.947494 8.449273 10.720987 9.341882 10.443027 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399584 3.328944 0.000000 34 H 9.947785 2.561957 1.782522 0.000000 35 H 8.227314 3.061646 4.270103 4.699877 0.000000 36 H 9.963707 2.502275 4.748158 4.521660 1.777465 37 H 9.003305 2.488040 4.909276 4.831443 1.774747 38 H 8.741804 4.038729 2.568323 3.507204 3.450934 39 H 10.468006 4.301445 4.513824 4.670691 3.444676 40 H 13.943331 4.520773 6.127507 4.696193 6.453148 41 H 12.943794 5.786136 6.577153 6.217229 5.484381 42 H 12.001807 4.678407 3.636342 2.534593 6.707244 43 H 6.618866 5.166483 4.632391 5.207303 5.932826 44 H 11.473960 6.864976 4.778355 5.186518 7.124876 45 H 4.587331 6.825706 5.997521 7.007501 6.639628 46 H 4.600625 5.592884 4.469280 5.940807 3.822518 47 H 2.674411 8.950984 7.787423 9.076063 8.139422 48 H 2.673186 8.068174 6.702797 8.301817 6.074626 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964123 4.801384 0.000000 39 H 3.096277 4.633118 2.389499 0.000000 40 H 4.974720 6.200474 5.988230 4.955803 0.000000 41 H 4.460771 6.230382 4.724364 2.501723 4.297704 42 H 6.205037 6.991430 4.582136 5.346083 4.212823 43 H 6.842646 5.654764 6.600764 8.272188 9.365788 44 H 7.148664 8.296917 3.767894 4.598418 6.605085 45 H 7.950896 6.661115 7.482276 9.248856 11.196939 46 H 5.533764 4.945402 4.346673 5.923815 9.469180 47 H 9.689189 8.460550 8.859450 10.691161 13.301584 48 H 7.840875 7.199146 6.450461 8.003918 11.903137 41 42 43 44 45 41 H 0.000000 42 H 6.127704 0.000000 43 H 10.431292 7.513832 0.000000 44 H 5.502440 4.168940 9.341248 0.000000 45 H 11.600565 9.311174 2.266886 10.393140 0.000000 46 H 8.400487 8.023752 4.774189 7.655992 4.295454 47 H 13.147594 11.272109 4.702551 11.668198 2.461196 48 H 10.446488 10.257006 6.322317 9.331691 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305570889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2462 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2883 1273. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000818 -0.000003123 -0.000001924 2 9 0.000000514 -0.000002426 -0.000000153 3 9 -0.000000313 0.000001285 0.000000661 4 8 -0.000000330 0.000001420 0.000000722 5 7 0.000000054 -0.000001144 0.000003131 6 7 0.000000089 -0.000000148 -0.000001606 7 7 -0.000000264 0.000000306 0.000004042 8 7 -0.000000089 -0.000001272 0.000005378 9 7 -0.000000541 0.000002739 -0.000001129 10 6 -0.000000090 0.000000031 0.000000238 11 6 0.000000194 -0.000000470 -0.000001567 12 6 0.000000193 -0.000001439 0.000001484 13 6 -0.000000084 0.000000347 0.000000445 14 6 -0.000000045 0.000001059 -0.000002735 15 6 0.000000344 -0.000001132 -0.000001712 16 6 0.000000200 -0.000000853 0.000000142 17 6 -0.000000432 0.000001925 0.000000705 18 6 0.000000394 -0.000001140 -0.000001705 19 6 0.000000134 -0.000000617 0.000000290 20 6 -0.000000495 0.000002282 0.000000770 21 6 0.000000118 -0.000002038 0.000003920 22 6 0.000000657 -0.000002782 -0.000001945 23 6 -0.000000269 0.000000967 0.000000580 24 6 0.000000190 -0.000000285 -0.000001599 25 6 -0.000000310 0.000000075 0.000005159 26 6 0.000000267 -0.000001131 -0.000002008 27 6 -0.000000231 0.000001269 -0.000001004 28 6 0.000000194 -0.000000350 -0.000001746 29 6 -0.000000504 0.000002091 -0.000001099 30 6 -0.000000293 0.000001240 -0.000001316 31 6 -0.000000086 0.000002166 -0.000001381 32 1 0.000000409 -0.000001428 -0.000001922 33 1 0.000000203 -0.000001431 0.000001584 34 1 0.000000487 -0.000002585 0.000001041 35 1 -0.000000274 0.000001998 -0.000002400 36 1 -0.000000135 0.000001478 -0.000002679 37 1 0.000000115 0.000000660 -0.000004019 38 1 -0.000000423 0.000001533 0.000001882 39 1 -0.000000671 0.000002907 0.000000828 40 1 0.000000318 -0.000001602 0.000000091 41 1 -0.000000791 0.000003489 0.000001021 42 1 0.000000452 -0.000003148 0.000003448 43 1 0.000000891 -0.000003743 -0.000002085 44 1 -0.000000600 0.000001045 0.000006234 45 1 0.000000653 -0.000002324 -0.000002475 46 1 -0.000000352 0.000001905 -0.000000790 47 1 0.000000370 -0.000000932 -0.000002220 48 1 -0.000000634 0.000003327 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000063 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 6.82D-12 DEPred=-1.69D-11 R=-4.05D-01 Trust test=-4.05D-01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.13545475D-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: 0.27718 0.72282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 0.00000 1.87576 A3 2.09782 0.00000 -0.00000 0.00000 -0.00000 2.09782 A4 1.91337 0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 -0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 0.00000 1.92106 A19 1.91095 -0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 0.00000 -0.00000 0.00000 -0.00000 1.92743 A22 1.89917 -0.00000 -0.00000 0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 -0.00000 0.00000 1.91796 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A35 1.89553 0.00000 -0.00000 0.00000 -0.00000 1.89553 A36 1.98878 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0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.332428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550228 2.613107 2 9 0 -3.555638 -0.925045 1.740163 3 9 0 -6.938570 -0.986898 -1.491862 4 8 0 -0.783426 0.307270 -1.221408 5 7 0 -2.204351 2.004701 0.784770 6 7 0 1.569342 -1.036722 0.238608 7 7 0 -1.995099 2.742734 -0.324957 8 7 0 -3.830414 3.466182 0.764835 9 7 0 8.697223 0.779583 -1.731498 10 6 0 -1.506736 -0.179295 -0.116405 11 6 0 -0.867494 -1.537584 0.291263 12 6 0 -1.388217 0.834173 1.047338 13 6 0 -2.976245 -0.397455 -0.489806 14 6 0 -0.783598 -2.491042 -0.903352 15 6 0 0.498881 -1.349176 0.899718 16 6 0 -3.934663 -0.764739 0.452952 17 6 0 -3.420155 -0.237145 -1.803063 18 6 0 2.669323 -0.932467 1.066502 19 6 0 -5.270034 -0.968935 0.152497 20 6 0 -4.751859 -0.432998 -2.158327 21 6 0 -3.307293 2.438477 1.413056 22 6 0 2.416520 -1.173450 2.389560 23 6 0 -5.651665 -0.795628 -1.169317 24 6 0 3.974131 -0.574149 0.479262 25 6 0 -2.994013 3.608052 -0.292420 26 6 0 5.158279 -0.666274 1.223022 27 6 0 4.034623 -0.132281 -0.848718 28 6 0 6.375587 -0.316955 0.660458 29 6 0 5.247471 0.218048 -1.422685 30 6 0 6.421305 0.127370 -0.666625 31 6 0 7.681994 0.488627 -1.256371 32 1 0 -1.519273 -1.969132 1.058048 33 1 0 -0.343967 1.144543 1.132533 34 1 0 -1.719490 0.407371 1.993871 35 1 0 -0.125532 -2.073286 -1.665978 36 1 0 -1.773749 -2.651115 -1.336012 37 1 0 -0.383482 -3.455185 -0.582675 38 1 0 -1.026871 1.242012 -1.341416 39 1 0 -2.694950 0.040086 -2.559033 40 1 0 -5.980308 -1.249781 0.919854 41 1 0 -5.093318 -0.309568 -3.178867 42 1 0 -3.675421 1.985381 2.323082 43 1 0 3.095859 -1.143151 3.228501 44 1 0 -3.115505 4.364836 -1.054010 45 1 0 5.135494 -1.024539 2.246380 46 1 0 3.117834 -0.065127 -1.422338 47 1 0 7.289730 -0.391450 1.238438 48 1 0 5.291176 0.562170 -2.449897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531037 4.239654 6.295540 0.000000 5 N 4.975621 3.364842 6.045292 2.987482 0.000000 6 N 2.561240 5.341588 8.682257 3.077902 4.877428 7 N 5.885761 4.489165 6.301565 2.864133 1.349064 8 N 7.045246 4.506622 5.880751 4.817470 2.186414 9 N 9.345176 12.848765 15.737086 9.506101 11.255080 10 C 3.802559 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387201 3.818182 12 C 3.569865 2.876207 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138202 6.363370 2.816329 5.007993 15 C 1.744520 4.162374 7.820907 2.981157 4.309195 16 C 5.225501 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611926 3.610847 2.754460 3.633309 18 C 2.534987 6.261310 9.942826 4.323534 5.697282 19 C 6.536943 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144185 4.592820 21 C 5.820464 3.388503 5.775631 4.225204 1.341412 22 C 1.715252 6.012494 10.130052 5.046907 5.833390 23 C 7.480777 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642671 11.096970 5.128696 6.702047 25 C 7.009190 4.999579 6.173472 4.079813 2.086778 26 C 4.698377 8.733083 12.401901 6.498221 7.844391 27 C 4.972928 8.058712 11.025197 4.852391 6.794098 28 C 6.073654 10.008234 13.503632 7.428495 8.889368 29 C 6.290336 9.423640 12.245663 6.034914 7.974624 30 C 6.755900 10.316957 13.431637 7.228298 8.946109 31 C 8.189583 11.715889 14.696718 8.467435 10.208063 32 H 2.789336 2.387924 6.069234 3.304451 4.041703 33 H 3.266278 3.868751 7.410754 2.536767 2.078903 34 H 3.217825 2.282792 6.429084 3.350262 2.061184 35 H 4.400576 4.968488 6.901307 2.509484 5.192073 36 H 4.818512 3.951873 5.428562 3.121845 5.134175 37 H 3.891687 4.675442 7.063161 3.837187 5.915727 38 H 5.159573 4.537281 6.319719 0.973349 2.547316 39 H 6.419042 4.489470 4.494647 2.348309 3.909146 40 H 6.954447 2.580191 2.608400 5.832409 4.986758 41 H 8.326223 5.190388 2.590311 4.773605 5.423319 42 H 5.678142 2.970644 5.834071 4.872690 2.128573 43 H 2.451378 6.819466 11.090356 6.079002 6.631215 44 H 7.964987 5.998663 6.591554 4.682996 3.127547 45 H 4.424012 8.706430 12.639576 6.988053 8.073780 46 H 4.904937 7.434789 10.098799 3.924140 6.122186 47 H 6.774502 10.870071 14.500124 8.468464 9.802291 48 H 7.116493 9.901239 12.364633 6.202818 8.290168 6 7 8 9 10 6 N 0.000000 7 N 5.225623 0.000000 8 N 7.050562 2.253753 0.000000 9 N 7.614917 10.961663 13.053397 0.000000 10 C 3.213016 2.969890 4.411979 10.375391 0.000000 11 C 2.488334 4.469042 5.834452 10.047120 1.555562 12 C 3.591858 2.427778 3.601611 10.461405 1.547727 13 C 4.647754 3.294026 4.151074 11.798181 1.531823 14 C 2.992565 5.403210 6.895973 10.063239 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082820 4.243681 12.912060 2.561590 17 C 5.450030 3.618737 4.525156 12.160169 2.551340 18 C 1.380664 6.099187 7.854023 6.862616 4.405224 19 C 6.840254 4.972891 4.702948 14.201796 3.854640 20 C 6.787294 4.587618 4.959590 13.510378 3.842477 21 C 6.102287 2.198889 1.322884 12.519926 3.526185 22 C 2.315815 6.493649 7.949220 7.761745 4.760267 23 C 7.360933 5.157851 5.022044 14.446035 4.320756 24 C 2.460670 6.876059 8.792994 5.387731 5.527263 25 C 6.533003 1.321992 1.355537 12.114296 4.072710 26 C 3.739889 8.073932 9.903722 4.831544 6.815690 27 C 2.842165 6.700566 8.798369 4.832249 5.589736 28 C 4.878115 8.966667 10.885103 3.509109 7.921709 29 C 4.226461 7.748152 9.886537 3.508771 6.890831 30 C 5.071104 8.820019 10.876327 2.595985 7.953026 31 C 6.475042 9.979713 12.061784 1.158054 9.283232 32 H 3.328726 4.933639 5.913542 10.941379 2.140798 33 H 3.036078 2.721163 4.204821 9.490995 2.159728 34 H 3.997845 3.302551 3.914442 11.069093 2.200615 35 H 2.752183 5.337383 7.093708 9.272764 2.810000 36 H 4.032611 5.492252 6.787101 11.025758 2.769229 37 H 3.215119 6.409207 7.848722 10.085249 3.494362 38 H 3.798608 2.054950 4.152478 9.742895 1.936758 39 H 5.212533 3.575639 4.906679 11.446103 2.725144 40 H 7.583317 5.776817 5.185208 15.052504 4.715148 41 H 7.523226 5.201952 5.603926 13.908995 4.717967 42 H 6.402006 3.226326 2.155210 13.075774 3.916646 43 H 3.358726 7.324276 8.676915 7.724880 5.770727 44 H 7.266050 2.101914 2.151016 12.363396 4.910841 45 H 4.092522 8.464602 10.136521 5.635981 7.100451 46 H 2.469932 5.935521 8.095184 5.651433 4.806780 47 H 5.842848 9.923475 11.779780 3.488965 8.902720 48 H 4.861745 7.896837 10.098078 3.487767 7.225411 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889627 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840429 4.494161 17 C 3.548721 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425496 5.880542 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853837 5.829520 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797926 2.527923 3.431178 6.002910 5.394144 22 C 3.914102 4.506455 6.162372 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161709 6.512798 24 C 4.940130 5.573227 7.019832 5.312446 3.585361 25 C 5.598244 3.473894 4.010407 6.515989 6.180260 26 C 6.159325 6.718542 8.317242 6.569409 4.720261 27 C 5.225436 5.825484 7.025056 5.364885 4.127872 28 C 7.354486 7.858207 9.422651 7.643695 5.971465 29 C 6.588828 7.107248 8.299314 6.631942 5.513515 30 C 7.537653 8.026573 9.413855 7.669599 6.301485 31 C 8.921572 9.364572 10.722446 8.981609 7.721616 32 H 1.094993 2.806387 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721694 1.089874 2.897556 4.203639 3.033776 35 H 2.160619 4.172501 3.509751 1.090490 2.738069 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685731 3.766533 3.750313 39 H 3.735348 3.917146 2.133604 3.577870 4.908519 40 H 5.159343 5.044443 3.426075 5.645405 6.479983 41 H 5.604231 5.735566 3.423561 5.339521 6.999166 42 H 4.942067 2.860788 3.752212 6.229838 5.529018 43 H 4.948849 5.364160 7.159072 5.825736 3.494277 44 H 6.457698 4.456991 4.797617 7.243172 7.037810 45 H 6.334158 6.888492 8.583721 6.863460 4.839118 46 H 4.581200 5.216563 6.173966 4.623373 3.728222 47 H 8.291626 8.766153 10.410433 8.612443 6.866410 48 H 7.060605 7.544464 8.550620 6.972574 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392123 8.106967 2.428094 0.000000 21 C 3.402349 4.185105 6.870465 4.129384 4.804883 22 C 6.652445 7.247174 1.368380 8.008082 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911134 7.745840 1.475048 9.258359 9.117000 25 C 4.534502 4.153213 7.384873 5.130987 4.785573 26 C 9.126023 9.106638 2.508039 10.487484 10.473717 27 C 8.099622 7.516348 2.484433 9.395694 8.888631 28 C 10.322055 10.101082 3.778904 11.674912 11.479506 29 C 9.423135 8.687901 3.763852 10.700842 10.047468 30 C 10.454444 9.913562 4.266656 11.771162 11.286221 31 C 11.808448 11.139270 5.704570 13.109707 12.500545 32 H 2.766011 3.846958 4.314983 3.986054 4.811900 33 H 4.123140 4.470986 3.660361 5.449164 5.722578 34 H 2.941983 4.210032 4.681544 4.229803 5.209820 35 H 4.551004 3.774221 4.071748 5.567076 4.933137 36 H 3.380585 2.959061 5.335420 4.155646 3.803338 37 H 4.574048 4.589827 4.289931 5.531755 5.540669 38 H 3.962582 2.851110 4.918157 5.012433 4.165157 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656691 1.082682 3.413417 41 H 3.839241 2.167384 8.869597 3.400585 1.083204 42 H 3.335829 4.693598 7.095675 3.997776 5.204834 43 H 7.568032 8.282265 2.213721 8.915173 9.545098 44 H 5.408742 4.672485 8.125405 5.877649 5.188099 45 H 9.249413 9.498269 2.735433 10.614257 10.840254 46 H 7.331022 6.551323 2.673530 8.582150 7.912589 47 H 11.258034 11.134459 4.655150 12.619842 12.511578 48 H 9.762343 8.771807 4.633909 10.984348 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756487 8.826322 0.000000 24 C 7.935176 2.536642 9.768461 0.000000 25 C 2.091578 7.702574 5.217707 8.163414 0.000000 26 C 9.018952 3.022462 11.072258 1.401382 9.328788 27 C 8.101120 3.766794 9.714268 1.400870 7.981309 28 C 10.095394 4.404269 12.175056 2.421977 10.203091 29 C 9.282010 4.948106 10.949105 2.422059 8.982855 30 C 10.213320 5.202951 12.118632 2.791746 10.045068 31 C 11.475722 6.616686 13.395648 4.229677 11.164101 32 H 4.769703 4.230426 4.838898 5.697233 5.924830 33 H 3.245652 3.817525 6.102002 4.693255 3.888716 34 H 2.642699 4.445463 5.187964 5.972834 4.134719 35 H 6.321396 4.870228 5.693613 4.863816 6.510948 36 H 5.984402 5.798425 4.302192 6.375510 6.461834 37 H 6.875090 4.677660 5.930527 5.330747 7.535810 38 H 3.770804 5.622417 5.056710 5.623462 3.250875 39 H 4.680249 7.217227 3.372224 7.354262 4.237612 40 H 4.581648 8.524821 2.163075 9.987064 5.829761 41 H 5.641576 9.388894 2.141564 9.781132 5.299661 42 H 1.081186 6.862534 4.882255 8.274449 3.152496 43 H 7.558059 1.079927 9.796976 2.941673 8.488660 44 H 3.135929 8.551847 5.751156 8.775388 1.080509 45 H 9.163382 2.726810 11.317340 2.162018 9.695117 46 H 7.455853 4.031227 8.803509 2.146726 7.219669 47 H 10.969771 5.068015 13.169675 3.406306 11.139789 48 H 9.611275 5.890362 11.100869 3.406729 9.087159 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152686 8.075678 7.531707 8.391817 33 H 5.793268 4.972695 6.892840 6.217050 7.073933 34 H 7.003614 6.440602 8.236073 7.761909 8.569083 35 H 6.184227 4.662865 7.124714 5.846243 6.978730 36 H 7.651226 6.349737 8.708953 7.585323 8.679111 37 H 6.461399 5.534629 7.555056 6.775388 7.690700 38 H 6.962325 5.267842 7.825232 6.357867 7.561290 39 H 8.745061 6.945649 9.631575 8.025273 9.311012 40 H 11.157979 10.231104 12.393772 11.563089 12.578293 41 H 11.162396 9.422332 12.094472 10.502117 11.793592 42 H 9.288469 8.601720 10.444512 9.837288 10.692728 43 H 2.915979 4.304283 4.246653 5.302436 5.276819 44 H 9.947484 8.449292 10.720979 9.341902 10.443033 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399592 3.328943 0.000000 34 H 9.947793 2.561956 1.782522 0.000000 35 H 8.227311 3.061646 4.270105 4.699877 0.000000 36 H 9.963704 2.502275 4.748158 4.521659 1.777465 37 H 9.003301 2.488041 4.909276 4.831443 1.774747 38 H 8.741805 4.038729 2.568323 3.507204 3.450934 39 H 10.468004 4.301447 4.513824 4.670691 3.444676 40 H 13.943332 4.520774 6.127507 4.696193 6.453145 41 H 12.943791 5.786138 6.577153 6.217228 5.484380 42 H 12.001818 4.678404 3.636344 2.534594 6.707241 43 H 6.618868 5.166483 4.632389 5.207303 5.932827 44 H 11.473968 6.864976 4.778355 5.186518 7.124875 45 H 4.587330 6.825710 5.997505 7.007491 6.639640 46 H 4.600625 5.592880 4.469310 5.940828 3.822497 47 H 2.674412 8.950986 7.787414 9.076058 8.139430 48 H 2.673186 8.068171 6.702821 8.301836 6.074610 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801384 0.000000 39 H 3.096280 4.633119 2.389499 0.000000 40 H 4.974717 6.200473 5.988230 4.955803 0.000000 41 H 4.460772 6.230383 4.724364 2.501723 4.297704 42 H 6.205032 6.991427 4.582135 5.346078 4.212817 43 H 6.842647 5.654765 6.600761 8.272186 9.365789 44 H 7.148664 8.296917 3.767894 4.598415 6.605085 45 H 7.950907 6.661132 7.482264 9.248853 11.196939 46 H 5.533748 4.945375 4.346692 5.923816 9.469184 47 H 9.689196 8.460561 8.859441 10.691157 13.301583 48 H 7.840862 7.199125 6.450476 8.003918 11.903140 41 42 43 44 45 41 H 0.000000 42 H 6.127697 0.000000 43 H 10.431291 7.513835 0.000000 44 H 5.502437 4.168940 9.341245 0.000000 45 H 11.600564 9.311161 2.266880 10.393119 0.000000 46 H 8.400485 8.023781 4.774194 7.656026 4.295454 47 H 13.147591 11.272103 4.702548 11.668182 2.461195 48 H 10.446485 10.257033 6.322321 9.331723 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305722582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2794 2615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000788 -0.000003114 -0.000001910 2 9 0.000000507 -0.000002421 -0.000000110 3 9 -0.000000285 0.000001284 0.000000668 4 8 -0.000000345 0.000001418 0.000000719 5 7 0.000000072 -0.000001155 0.000003087 6 7 0.000000173 -0.000000166 -0.000001593 7 7 -0.000000302 0.000000236 0.000003982 8 7 -0.000000051 -0.000001221 0.000005346 9 7 -0.000000450 0.000002759 -0.000001181 10 6 -0.000000039 0.000000033 0.000000248 11 6 0.000000193 -0.000000504 -0.000001571 12 6 0.000000179 -0.000001408 0.000001474 13 6 -0.000000064 0.000000370 0.000000432 14 6 -0.000000049 0.000001056 -0.000002742 15 6 0.000000298 -0.000001126 -0.000001697 16 6 0.000000163 -0.000000866 0.000000141 17 6 -0.000000471 0.000001932 0.000000665 18 6 0.000000373 -0.000001137 -0.000001709 19 6 0.000000114 -0.000000610 0.000000277 20 6 -0.000000488 0.000002272 0.000000801 21 6 0.000000124 -0.000002023 0.000003948 22 6 0.000000686 -0.000002770 -0.000001983 23 6 -0.000000266 0.000000969 0.000000561 24 6 0.000000129 -0.000000289 -0.000001614 25 6 -0.000000339 0.000000095 0.000005224 26 6 0.000000320 -0.000001160 -0.000002000 27 6 -0.000000219 0.000001307 -0.000001016 28 6 0.000000262 -0.000000320 -0.000001939 29 6 -0.000000368 0.000002126 -0.000000993 30 6 -0.000000176 0.000001266 -0.000001352 31 6 -0.000000431 0.000002076 -0.000001211 32 1 0.000000413 -0.000001430 -0.000001934 33 1 0.000000202 -0.000001429 0.000001585 34 1 0.000000484 -0.000002598 0.000001050 35 1 -0.000000271 0.000002002 -0.000002400 36 1 -0.000000138 0.000001477 -0.000002679 37 1 0.000000117 0.000000663 -0.000004014 38 1 -0.000000426 0.000001535 0.000001888 39 1 -0.000000665 0.000002894 0.000000832 40 1 0.000000323 -0.000001596 0.000000091 41 1 -0.000000787 0.000003479 0.000001031 42 1 0.000000451 -0.000003149 0.000003476 43 1 0.000000896 -0.000003736 -0.000002087 44 1 -0.000000590 0.000001033 0.000006234 45 1 0.000000643 -0.000002377 -0.000002474 46 1 -0.000000368 0.000001944 -0.000000768 47 1 0.000000335 -0.000000979 -0.000002239 48 1 -0.000000659 0.000003359 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000014 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 3.55D-11 DEPred=-2.33D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.15664003D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 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D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 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 0.000003 0.000004 YES Predicted change in Energy=-3.457431D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550224 2.613107 2 9 0 -3.555638 -0.925046 1.740162 3 9 0 -6.938569 -0.986899 -1.491864 4 8 0 -0.783425 0.307273 -1.221407 5 7 0 -2.204352 2.004701 0.784773 6 7 0 1.569343 -1.036722 0.238608 7 7 0 -1.995101 2.742734 -0.324955 8 7 0 -3.830416 3.466180 0.764838 9 7 0 8.697224 0.779578 -1.731499 10 6 0 -1.506736 -0.179294 -0.116405 11 6 0 -0.867494 -1.537583 0.291262 12 6 0 -1.388218 0.834172 1.047339 13 6 0 -2.976245 -0.397454 -0.489806 14 6 0 -0.783597 -2.491040 -0.903353 15 6 0 0.498882 -1.349175 0.899717 16 6 0 -3.934663 -0.764739 0.452951 17 6 0 -3.420155 -0.237143 -1.803063 18 6 0 2.669323 -0.932465 1.066501 19 6 0 -5.270033 -0.968936 0.152496 20 6 0 -4.751858 -0.432997 -2.158327 21 6 0 -3.307295 2.438475 1.413058 22 6 0 2.416519 -1.173447 2.389560 23 6 0 -5.651665 -0.795629 -1.169318 24 6 0 3.974132 -0.574149 0.479261 25 6 0 -2.994015 3.608052 -0.292417 26 6 0 5.158278 -0.666270 1.223023 27 6 0 4.034625 -0.132287 -0.848720 28 6 0 6.375587 -0.316952 0.660459 29 6 0 5.247472 0.218041 -1.422687 30 6 0 6.421306 0.127367 -0.666625 31 6 0 7.681996 0.488623 -1.256372 32 1 0 -1.519273 -1.969132 1.058046 33 1 0 -0.343968 1.144543 1.132535 34 1 0 -1.719490 0.407369 1.993872 35 1 0 -0.125532 -2.073282 -1.665980 36 1 0 -1.773748 -2.651114 -1.336014 37 1 0 -0.383479 -3.455183 -0.582678 38 1 0 -1.026872 1.242014 -1.341414 39 1 0 -2.694950 0.040088 -2.559033 40 1 0 -5.980307 -1.249783 0.919852 41 1 0 -5.093317 -0.309567 -3.178867 42 1 0 -3.675422 1.985379 2.323085 43 1 0 3.095858 -1.143148 3.228501 44 1 0 -3.115508 4.364836 -1.054006 45 1 0 5.135493 -1.024531 2.246383 46 1 0 3.117835 -0.065135 -1.422341 47 1 0 7.289729 -0.391444 1.238440 48 1 0 5.291179 0.562159 -2.449901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531035 4.239654 6.295540 0.000000 5 N 4.975618 3.364842 6.045292 2.987482 0.000000 6 N 2.561240 5.341588 8.682257 3.077902 4.877429 7 N 5.885758 4.489165 6.301565 2.864133 1.349064 8 N 7.045242 4.506621 5.880751 4.817470 2.186414 9 N 9.345176 12.848766 15.737087 9.506102 11.255084 10 C 3.802557 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569862 2.876207 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826786 14 C 3.953181 4.138202 6.363369 2.816329 5.007993 15 C 1.744520 4.162374 7.820906 2.981157 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219731 3.611926 3.610847 2.754461 3.633309 18 C 2.534987 6.261311 9.942826 4.323534 5.697282 19 C 6.536943 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592820 21 C 5.820461 3.388503 5.775631 4.225204 1.341412 22 C 1.715252 6.012494 10.130051 5.046906 5.833388 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642671 11.096970 5.128696 6.702049 25 C 7.009187 4.999578 6.173472 4.079813 2.086778 26 C 4.698378 8.733083 12.401900 6.498220 7.844391 27 C 4.972928 8.058713 11.025197 4.852393 6.794103 28 C 6.073655 10.008235 13.503632 7.428495 8.889369 29 C 6.290336 9.423641 12.245663 6.034915 7.974629 30 C 6.755900 10.316957 13.431637 7.228299 8.946112 31 C 8.189583 11.715890 14.696719 8.467436 10.208067 32 H 2.789336 2.387924 6.069234 3.304451 4.041703 33 H 3.266275 3.868751 7.410754 2.536767 2.078903 34 H 3.217821 2.282792 6.429084 3.350262 2.061184 35 H 4.400578 4.968488 6.901305 2.509484 5.192073 36 H 4.818513 3.951872 5.428561 3.121846 5.134176 37 H 3.891690 4.675443 7.063161 3.837187 5.915727 38 H 5.159570 4.537281 6.319720 0.973349 2.547316 39 H 6.419041 4.489471 4.494647 2.348309 3.909146 40 H 6.954446 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423320 42 H 5.678138 2.970644 5.834073 4.872690 2.128573 43 H 2.451378 6.819466 11.090356 6.079000 6.631213 44 H 7.964983 5.998662 6.591554 4.682996 3.127547 45 H 4.424013 8.706429 12.639576 6.988052 8.073777 46 H 4.904937 7.434791 10.098800 3.924143 6.122193 47 H 6.774502 10.870071 14.500124 8.468464 9.802291 48 H 7.116493 9.901241 12.364633 6.202820 8.290176 6 7 8 9 10 6 N 0.000000 7 N 5.225624 0.000000 8 N 7.050563 2.253753 0.000000 9 N 7.614917 10.961668 13.053402 0.000000 10 C 3.213017 2.969889 4.411979 10.375392 0.000000 11 C 2.488334 4.469042 5.834452 10.047120 1.555562 12 C 3.591860 2.427778 3.601611 10.461408 1.547727 13 C 4.647754 3.294025 4.151073 11.798182 1.531823 14 C 2.992564 5.403210 6.895973 10.063237 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514889 4.082819 4.243680 12.912061 2.561590 17 C 5.450030 3.618737 4.525156 12.160169 2.551340 18 C 1.380664 6.099188 7.854024 6.862616 4.405224 19 C 6.840254 4.972890 4.702948 14.201796 3.854640 20 C 6.787294 4.587618 4.959590 13.510379 3.842477 21 C 6.102288 2.198889 1.322884 12.519930 3.526185 22 C 2.315815 6.493648 7.949218 7.761745 4.760266 23 C 7.360933 5.157851 5.022044 14.446035 4.320756 24 C 2.460670 6.876061 8.792996 5.387731 5.527263 25 C 6.533004 1.321992 1.355537 12.114301 4.072710 26 C 3.739889 8.073932 9.903722 4.831544 6.815690 27 C 2.842164 6.700572 8.798375 4.832249 5.589738 28 C 4.878115 8.966668 10.885104 3.509109 7.921709 29 C 4.226460 7.748159 9.886543 3.508771 6.890833 30 C 5.071104 8.820022 10.876331 2.595985 7.953027 31 C 6.475042 9.979717 12.061789 1.158054 9.283233 32 H 3.328726 4.933639 5.913542 10.941379 2.140798 33 H 3.036080 2.721163 4.204821 9.490998 2.159727 34 H 3.997846 3.302552 3.914442 11.069095 2.200615 35 H 2.752183 5.337383 7.093707 9.272763 2.810000 36 H 4.032611 5.492252 6.787101 11.025757 2.769230 37 H 3.215117 6.409206 7.848722 10.085245 3.494362 38 H 3.798609 2.054950 4.152478 9.742897 1.936758 39 H 5.212533 3.575639 4.906680 11.446104 2.725144 40 H 7.583318 5.776817 5.185207 15.052505 4.715148 41 H 7.523226 5.201952 5.603927 13.908995 4.717967 42 H 6.402007 3.226326 2.155210 13.075778 3.916646 43 H 3.358726 7.324274 8.676912 7.724881 5.770726 44 H 7.266051 2.101914 2.151016 12.363402 4.910841 45 H 4.092522 8.464599 10.136518 5.635981 7.100451 46 H 2.469931 5.935529 8.095192 5.651433 4.806783 47 H 5.842848 9.923475 11.779779 3.488965 8.902719 48 H 4.861745 7.896846 10.098087 3.487767 7.225413 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889627 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840429 4.494161 17 C 3.548721 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425496 5.880542 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853837 5.829520 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797926 2.527923 3.431178 6.002910 5.394144 22 C 3.914102 4.506453 6.162372 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161709 6.512798 24 C 4.940130 5.573228 7.019833 5.312445 3.585360 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159326 6.718542 8.317242 6.569410 4.720261 27 C 5.225436 5.825487 7.025057 5.364882 4.127872 28 C 7.354486 7.858208 9.422651 7.643695 5.971465 29 C 6.588827 7.107252 8.299315 6.631940 5.513514 30 C 7.537653 8.026575 9.413855 7.669597 6.301485 31 C 8.921572 9.364575 10.722446 8.981607 7.721616 32 H 1.094993 2.806387 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721694 1.089874 2.897556 4.203639 3.033776 35 H 2.160619 4.172501 3.509751 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766533 3.750313 39 H 3.735347 3.917146 2.133605 3.577870 4.908519 40 H 5.159343 5.044443 3.426075 5.645405 6.479983 41 H 5.604231 5.735566 3.423561 5.339520 6.999166 42 H 4.942067 2.860788 3.752212 6.229838 5.529018 43 H 4.948849 5.364159 7.159071 5.825736 3.494276 44 H 6.457698 4.456991 4.797616 7.243172 7.037810 45 H 6.334159 6.888490 8.583721 6.863462 4.839119 46 H 4.581199 5.216569 6.173968 4.623369 3.728221 47 H 8.291626 8.766152 10.410433 8.612443 6.866411 48 H 7.060604 7.544469 8.550622 6.972570 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767541 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402349 4.185106 6.870466 4.129384 4.804884 22 C 6.652444 7.247173 1.368380 8.008082 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911135 7.745841 1.475048 9.258359 9.117000 25 C 4.534501 4.153212 7.384873 5.130986 4.785573 26 C 9.126023 9.106638 2.508039 10.487484 10.473717 27 C 8.099623 7.516349 2.484433 9.395695 8.888632 28 C 10.322055 10.101082 3.778904 11.674913 11.479506 29 C 9.423136 8.687902 3.763852 10.700843 10.047469 30 C 10.454444 9.913562 4.266656 11.771162 11.286221 31 C 11.808449 11.139271 5.704570 13.109708 12.500545 32 H 2.766010 3.846958 4.314984 3.986053 4.811900 33 H 4.123140 4.470986 3.660362 5.449164 5.722578 34 H 2.941984 4.210032 4.681544 4.229804 5.209820 35 H 4.551003 3.774220 4.071748 5.567075 4.933136 36 H 3.380585 2.959061 5.335420 4.155646 3.803338 37 H 4.574049 4.589827 4.289930 5.531755 5.540669 38 H 3.962582 2.851110 4.918157 5.012433 4.165157 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656691 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335829 4.693598 7.095675 3.997777 5.204835 43 H 7.568031 8.282264 2.213721 8.915172 9.545097 44 H 5.408741 4.672484 8.125406 5.877648 5.188098 45 H 9.249412 9.498268 2.735433 10.614256 10.840254 46 H 7.331023 6.551324 2.673530 8.582151 7.912589 47 H 11.258034 11.134458 4.655150 12.619842 12.511578 48 H 9.762344 8.771808 4.633909 10.984349 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756487 8.826322 0.000000 24 C 7.935178 2.536642 9.768461 0.000000 25 C 2.091578 7.702572 5.217706 8.163416 0.000000 26 C 9.018951 3.022462 11.072258 1.401382 9.328787 27 C 8.101125 3.766794 9.714268 1.400870 7.981315 28 C 10.095394 4.404269 12.175056 2.421977 10.203092 29 C 9.282016 4.948107 10.949106 2.422059 8.982862 30 C 10.213323 5.202951 12.118632 2.791746 10.045072 31 C 11.475726 6.616686 13.395648 4.229677 11.164105 32 H 4.769702 4.230426 4.838897 5.697233 5.924829 33 H 3.245652 3.817523 6.102002 4.693256 3.888716 34 H 2.642699 4.445461 5.187964 5.972834 4.134719 35 H 6.321396 4.870229 5.693611 4.863816 6.510947 36 H 5.984403 5.798425 4.302191 6.375510 6.461834 37 H 6.875090 4.677660 5.930527 5.330745 7.535810 38 H 3.770804 5.622416 5.056710 5.623463 3.250875 39 H 4.680249 7.217226 3.372224 7.354262 4.237612 40 H 4.581648 8.524821 2.163075 9.987064 5.829760 41 H 5.641577 9.388893 2.141564 9.781132 5.299660 42 H 1.081186 6.862532 4.882256 8.274451 3.152496 43 H 7.558056 1.079927 9.796976 2.941674 8.488658 44 H 3.135929 8.551845 5.751155 8.775390 1.080509 45 H 9.163379 2.726810 11.317340 2.162018 9.695114 46 H 7.455860 4.031227 8.803509 2.146726 7.219678 47 H 10.969770 5.068015 13.169675 3.406306 11.139789 48 H 9.611283 5.890363 11.100870 3.406729 9.087169 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152685 8.075678 7.531706 8.391817 33 H 5.793268 4.972700 6.892840 6.217055 7.073935 34 H 7.003614 6.440605 8.236073 7.761912 8.569084 35 H 6.184228 4.662862 7.124715 5.846241 6.978729 36 H 7.651226 6.349735 8.708954 7.585321 8.679110 37 H 6.461398 5.534624 7.555055 6.775382 7.690697 38 H 6.962324 5.267845 7.825232 6.357870 7.561291 39 H 8.745060 6.945650 9.631576 8.025274 9.311012 40 H 11.157979 10.231105 12.393772 11.563089 12.578294 41 H 11.162396 9.422332 12.094472 10.502117 11.793592 42 H 9.288468 8.601725 10.444512 9.837293 10.692731 43 H 2.915979 4.304284 4.246653 5.302437 5.276820 44 H 9.947483 8.449299 10.720980 9.341909 10.443037 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399595 3.328943 0.000000 34 H 9.947794 2.561956 1.782522 0.000000 35 H 8.227310 3.061646 4.270105 4.699877 0.000000 36 H 9.963703 2.502275 4.748159 4.521659 1.777465 37 H 9.003297 2.488041 4.909276 4.831443 1.774747 38 H 8.741807 4.038728 2.568322 3.507204 3.450934 39 H 10.468004 4.301447 4.513824 4.670691 3.444675 40 H 13.943333 4.520773 6.127508 4.696194 6.453144 41 H 12.943791 5.786137 6.577153 6.217229 5.484378 42 H 12.001821 4.678404 3.636344 2.534594 6.707241 43 H 6.618869 5.166484 4.632387 5.207301 5.932828 44 H 11.473973 6.864975 4.778355 5.186518 7.124874 45 H 4.587330 6.825710 5.997503 7.007488 6.639642 46 H 4.600625 5.592879 4.469317 5.940832 3.822493 47 H 2.674411 8.950986 7.787414 9.076057 8.139431 48 H 2.673186 8.068171 6.702827 8.301840 6.074607 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801384 0.000000 39 H 3.096281 4.633119 2.389499 0.000000 40 H 4.974716 6.200473 5.988230 4.955803 0.000000 41 H 4.460772 6.230383 4.724364 2.501723 4.297704 42 H 6.205032 6.991427 4.582135 5.346078 4.212818 43 H 6.842647 5.654766 6.600759 8.272185 9.365789 44 H 7.148664 8.296916 3.767894 4.598415 6.605084 45 H 7.950909 6.661134 7.482262 9.248853 11.196939 46 H 5.533744 4.945368 4.346698 5.923817 9.469185 47 H 9.689197 8.460561 8.859440 10.691157 13.301583 48 H 7.840858 7.199118 6.450481 8.003919 11.903141 41 42 43 44 45 41 H 0.000000 42 H 6.127698 0.000000 43 H 10.431290 7.513833 0.000000 44 H 5.502436 4.168940 9.341243 0.000000 45 H 11.600564 9.311158 2.266879 10.393116 0.000000 46 H 8.400485 8.023788 4.774194 7.656035 4.295454 47 H 13.147591 11.272102 4.702548 11.668182 2.461195 48 H 10.446485 10.257040 6.322322 9.331733 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306132009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 494 439. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000795 -0.000003236 -0.000001961 2 9 0.000000504 -0.000002413 -0.000000106 3 9 -0.000000296 0.000001287 0.000000672 4 8 -0.000000359 0.000001393 0.000000689 5 7 0.000000046 -0.000001153 0.000003114 6 7 0.000000212 -0.000000226 -0.000001584 7 7 -0.000000299 0.000000211 0.000003931 8 7 -0.000000070 -0.000001261 0.000005290 9 7 -0.000000474 0.000002760 -0.000001171 10 6 0.000000011 0.000000018 0.000000274 11 6 0.000000173 -0.000000471 -0.000001567 12 6 0.000000198 -0.000001396 0.000001473 13 6 -0.000000071 0.000000361 0.000000371 14 6 -0.000000042 0.000001034 -0.000002749 15 6 0.000000281 -0.000001017 -0.000001651 16 6 0.000000141 -0.000000882 0.000000175 17 6 -0.000000463 0.000001927 0.000000668 18 6 0.000000324 -0.000001136 -0.000001739 19 6 0.000000108 -0.000000601 0.000000260 20 6 -0.000000517 0.000002258 0.000000808 21 6 0.000000158 -0.000001984 0.000003956 22 6 0.000000700 -0.000002711 -0.000001949 23 6 -0.000000238 0.000000977 0.000000555 24 6 0.000000141 -0.000000312 -0.000001616 25 6 -0.000000342 0.000000141 0.000005318 26 6 0.000000336 -0.000001153 -0.000002017 27 6 -0.000000225 0.000001315 -0.000001036 28 6 0.000000226 -0.000000352 -0.000001912 29 6 -0.000000380 0.000002134 -0.000000967 30 6 -0.000000169 0.000001274 -0.000001373 31 6 -0.000000390 0.000002086 -0.000001230 32 1 0.000000425 -0.000001439 -0.000001924 33 1 0.000000203 -0.000001430 0.000001596 34 1 0.000000473 -0.000002589 0.000001039 35 1 -0.000000269 0.000002005 -0.000002394 36 1 -0.000000140 0.000001482 -0.000002679 37 1 0.000000111 0.000000661 -0.000004016 38 1 -0.000000433 0.000001549 0.000001886 39 1 -0.000000647 0.000002900 0.000000843 40 1 0.000000328 -0.000001594 0.000000097 41 1 -0.000000786 0.000003480 0.000001028 42 1 0.000000443 -0.000003143 0.000003467 43 1 0.000000901 -0.000003733 -0.000002085 44 1 -0.000000593 0.000001026 0.000006231 45 1 0.000000647 -0.000002392 -0.000002468 46 1 -0.000000360 0.000001957 -0.000000764 47 1 0.000000343 -0.000000991 -0.000002237 48 1 -0.000000665 0.000003378 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000019 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 Trust test= 0.00D+00 RLast= 9.58D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-8.03076483D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 -0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 -0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 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D11 1.05757 -0.00000 0.00000 0.00000 0.00000 1.05757 D12 3.12688 0.00000 0.00000 0.00000 0.00000 3.12689 D13 1.96657 0.00000 0.00000 0.00000 0.00000 1.96657 D14 -2.23921 -0.00000 0.00000 0.00000 0.00000 -2.23921 D15 -0.16990 0.00000 0.00000 0.00000 0.00000 -0.16990 D16 -0.01981 0.00000 0.00000 0.00000 0.00000 -0.01981 D17 3.12901 -0.00000 0.00000 -0.00000 -0.00000 3.12901 D18 -3.01908 0.00000 0.00000 -0.00000 -0.00000 -3.01908 D19 0.12973 -0.00000 0.00000 -0.00000 -0.00000 0.12973 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D22 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13489 D24 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D25 3.13233 0.00000 0.00000 0.00000 0.00000 3.13233 D26 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D27 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92924 0.00000 0.00000 0.00000 0.00000 -0.92924 D31 1.22419 0.00000 0.00000 0.00000 0.00000 1.22419 D32 -3.00950 0.00000 0.00000 0.00000 0.00000 -3.00950 D33 -2.99533 0.00000 0.00000 0.00000 0.00000 -2.99533 D34 -0.84190 -0.00000 0.00000 0.00000 0.00000 -0.84190 D35 1.20760 0.00000 0.00000 0.00000 0.00000 1.20760 D36 1.16470 0.00000 0.00000 0.00000 0.00000 1.16470 D37 -2.96506 -0.00000 0.00000 0.00000 0.00000 -2.96505 D38 -0.91556 0.00000 0.00000 0.00000 0.00000 -0.91556 D39 1.29046 -0.00000 0.00000 -0.00000 -0.00000 1.29046 D40 -0.78996 0.00000 0.00000 -0.00000 -0.00000 -0.78996 D41 -2.90126 -0.00000 0.00000 -0.00000 -0.00000 -2.90126 D42 -2.94496 -0.00000 0.00000 -0.00000 -0.00000 -2.94496 D43 1.25780 -0.00000 0.00000 -0.00000 -0.00000 1.25780 D44 -0.85350 -0.00000 0.00000 -0.00000 -0.00000 -0.85350 D45 -0.83213 -0.00000 0.00000 -0.00000 -0.00000 -0.83213 D46 -2.91256 0.00000 0.00000 -0.00000 -0.00000 -2.91256 D47 1.25933 -0.00000 0.00000 -0.00000 -0.00000 1.25933 D48 -3.04281 0.00000 0.00000 0.00000 0.00000 -3.04281 D49 0.09997 0.00000 0.00000 0.00000 0.00000 0.09997 D50 1.18203 0.00000 0.00000 0.00000 0.00000 1.18203 D51 -1.95837 0.00000 0.00000 0.00000 0.00000 -1.95837 D52 -0.93679 -0.00000 0.00000 0.00000 0.00000 -0.93679 D53 2.20600 -0.00000 0.00000 0.00000 0.00000 2.20600 D54 1.10601 0.00000 0.00000 0.00000 0.00000 1.10601 D55 -0.99515 0.00000 0.00000 0.00000 0.00000 -0.99515 D56 -3.08743 0.00000 0.00000 0.00000 0.00000 -3.08742 D57 -1.06321 -0.00000 0.00000 0.00000 0.00000 -1.06321 D58 3.11881 -0.00000 0.00000 0.00000 0.00000 3.11881 D59 1.02653 -0.00000 0.00000 0.00000 0.00000 1.02653 D60 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D61 1.05303 0.00000 0.00000 0.00000 0.00000 1.05303 D62 -1.03924 0.00000 0.00000 0.00000 0.00000 -1.03924 D63 1.86191 0.00000 0.00000 0.00001 0.00001 1.86191 D64 -1.28312 0.00000 0.00000 0.00000 0.00000 -1.28312 D65 -2.25654 0.00000 0.00000 0.00001 0.00001 -2.25654 D66 0.88162 0.00000 0.00000 0.00000 0.00000 0.88162 D67 -0.17298 0.00000 0.00000 0.00000 0.00000 -0.17298 D68 2.96518 -0.00000 0.00000 0.00000 0.00000 2.96518 D69 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D71 -3.13515 0.00000 0.00000 -0.00000 -0.00000 -3.13515 D72 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D74 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D77 3.13594 -0.00000 0.00000 0.00000 0.00000 3.13594 D78 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 0.00000 -0.00000 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0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.484849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550229 2.613109 2 9 0 -3.555638 -0.925038 1.740166 3 9 0 -6.938571 -0.986900 -1.491857 4 8 0 -0.783426 0.307264 -1.221411 5 7 0 -2.204348 2.004702 0.784763 6 7 0 1.569342 -1.036724 0.238609 7 7 0 -1.995097 2.742730 -0.324968 8 7 0 -3.830407 3.466187 0.764825 9 7 0 8.697220 0.779593 -1.731494 10 6 0 -1.506736 -0.179297 -0.116406 11 6 0 -0.867495 -1.537586 0.291265 12 6 0 -1.388215 0.834174 1.047333 13 6 0 -2.976246 -0.397457 -0.489805 14 6 0 -0.783599 -2.491046 -0.903347 15 6 0 0.498881 -1.349177 0.899719 16 6 0 -3.934664 -0.764737 0.452955 17 6 0 -3.420156 -0.237152 -1.803062 18 6 0 2.669322 -0.932468 1.066503 19 6 0 -5.270034 -0.968932 0.152502 20 6 0 -4.751860 -0.433005 -2.158325 21 6 0 -3.307287 2.438483 1.413049 22 6 0 2.416520 -1.173449 2.389561 23 6 0 -5.651667 -0.795631 -1.169313 24 6 0 3.974130 -0.574149 0.479263 25 6 0 -2.994008 3.608052 -0.292431 26 6 0 5.158281 -0.666300 1.223014 27 6 0 4.034618 -0.132253 -0.848708 28 6 0 6.375589 -0.316978 0.660452 29 6 0 5.247465 0.218079 -1.422674 30 6 0 6.421303 0.127375 -0.666622 31 6 0 7.681992 0.488635 -1.256367 32 1 0 -1.519274 -1.969132 1.058050 33 1 0 -0.343965 1.144543 1.132527 34 1 0 -1.719488 0.407375 1.993868 35 1 0 -0.125532 -2.073292 -1.665974 36 1 0 -1.773750 -2.651119 -1.336008 37 1 0 -0.383483 -3.455189 -0.582669 38 1 0 -1.026871 1.242005 -1.341422 39 1 0 -2.694951 0.040074 -2.559034 40 1 0 -5.980308 -1.249775 0.919860 41 1 0 -5.093320 -0.309580 -3.178865 42 1 0 -3.675414 1.985392 2.323079 43 1 0 3.095858 -1.143147 3.228502 44 1 0 -3.115500 4.364833 -1.054024 45 1 0 5.135499 -1.024589 2.246364 46 1 0 3.117826 -0.065079 -1.422321 47 1 0 7.289735 -0.391493 1.238424 48 1 0 5.291168 0.562223 -2.449878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531039 4.239654 6.295539 0.000000 5 N 4.975625 3.364842 6.045292 2.987482 0.000000 6 N 2.561240 5.341588 8.682257 3.077902 4.877426 7 N 5.885765 4.489164 6.301564 2.864132 1.349064 8 N 7.045249 4.506623 5.880756 4.817471 2.186414 9 N 9.345176 12.848763 15.737086 9.506099 11.255071 10 C 3.802560 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114586 6.351437 2.387200 3.818183 12 C 3.569868 2.876207 6.369478 2.406368 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826786 14 C 3.953179 4.138206 6.363371 2.816328 5.007993 15 C 1.744520 4.162375 7.820907 2.981158 4.309195 16 C 5.225501 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611927 3.610847 2.754460 3.633310 18 C 2.534987 6.261310 9.942826 4.323535 5.697280 19 C 6.536943 2.337041 2.342702 4.862712 4.317486 20 C 7.373947 4.107466 2.352166 4.144185 4.592820 21 C 5.820467 3.388504 5.775635 4.225204 1.341412 22 C 1.715253 6.012494 10.130051 5.046909 5.833390 23 C 7.480777 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642670 11.096970 5.128696 6.702044 25 C 7.009194 4.999579 6.173475 4.079813 2.086778 26 C 4.698378 8.733085 12.401901 6.498225 7.844400 27 C 4.972927 8.058707 11.025196 4.852384 6.794078 28 C 6.073654 10.008236 13.503633 7.428498 8.889374 29 C 6.290334 9.423635 12.245662 6.034908 7.974604 30 C 6.755899 10.316954 13.431637 7.228297 8.946101 31 C 8.189582 11.715887 14.696718 8.467433 10.208055 32 H 2.789336 2.387926 6.069233 3.304451 4.041704 33 H 3.266282 3.868751 7.410754 2.536767 2.078903 34 H 3.217828 2.282791 6.429084 3.350262 2.061184 35 H 4.400575 4.968491 6.901309 2.509483 5.192073 36 H 4.818512 3.951877 5.428563 3.121843 5.134175 37 H 3.891686 4.675445 7.063162 3.837186 5.915727 38 H 5.159576 4.537281 6.319719 0.973349 2.547316 39 H 6.419043 4.489471 4.494647 2.348308 3.909147 40 H 6.954447 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423320 42 H 5.678144 2.970646 5.834077 4.872691 2.128573 43 H 2.451378 6.819466 11.090356 6.079002 6.631214 44 H 7.964990 5.998663 6.591557 4.682996 3.127547 45 H 4.424013 8.706434 12.639577 6.988060 8.073799 46 H 4.904935 7.434781 10.098798 3.924127 6.122152 47 H 6.774503 10.870074 14.500126 8.468470 9.802304 48 H 7.116491 9.901232 12.364632 6.202808 8.290139 6 7 8 9 10 6 N 0.000000 7 N 5.225621 0.000000 8 N 7.050560 2.253753 0.000000 9 N 7.614917 10.961654 13.053384 0.000000 10 C 3.213015 2.969889 4.411981 10.375388 0.000000 11 C 2.488334 4.469042 5.834454 10.047120 1.555562 12 C 3.591857 2.427778 3.601611 10.461399 1.547727 13 C 4.647754 3.294025 4.151076 11.798179 1.531823 14 C 2.992565 5.403209 6.895975 10.063241 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534488 16 C 5.514888 4.082818 4.243683 12.912058 2.561590 17 C 5.450030 3.618737 4.525160 12.160168 2.551339 18 C 1.380664 6.099187 7.854021 6.862615 4.405224 19 C 6.840254 4.972890 4.702951 14.201794 3.854640 20 C 6.787294 4.587617 4.959595 13.510378 3.842477 21 C 6.102285 2.198889 1.322884 12.519914 3.526187 22 C 2.315815 6.493650 7.949219 7.761744 4.760267 23 C 7.360933 5.157850 5.022049 14.446034 4.320756 24 C 2.460670 6.876056 8.792989 5.387731 5.527262 25 C 6.533001 1.321992 1.355537 12.114284 4.072711 26 C 3.739887 8.073943 9.903731 4.831544 6.815693 27 C 2.842167 6.700545 8.798345 4.832249 5.589730 28 C 4.878114 8.966675 10.885108 3.509109 7.921711 29 C 4.226462 7.748131 9.886512 3.508771 6.890825 30 C 5.071104 8.820011 10.876317 2.595985 7.953024 31 C 6.475042 9.979704 12.061773 1.158054 9.283230 32 H 3.328726 4.933640 5.913545 10.941380 2.140798 33 H 3.036076 2.721164 4.204820 9.490987 2.159728 34 H 3.997844 3.302551 3.914442 11.069086 2.200615 35 H 2.752183 5.337381 7.093709 9.272767 2.810000 36 H 4.032611 5.492250 6.787104 11.025760 2.769229 37 H 3.215120 6.409205 7.848724 10.085254 3.494362 38 H 3.798608 2.054949 4.152478 9.742891 1.936758 39 H 5.212532 3.575639 4.906684 11.446103 2.725144 40 H 7.583318 5.776816 5.185210 15.052503 4.715148 41 H 7.523226 5.201952 5.603932 13.908995 4.717967 42 H 6.402004 3.226326 2.155210 13.075763 3.916648 43 H 3.358726 7.324276 8.676913 7.724878 5.770727 44 H 7.266048 2.101914 2.151016 12.363383 4.910842 45 H 4.092518 8.464623 10.136543 5.635982 7.100457 46 H 2.469936 5.935483 8.095146 5.651433 4.806769 47 H 5.842846 9.923490 11.779794 3.488965 8.902723 48 H 4.861747 7.896804 10.098042 3.487766 7.225402 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889627 3.861742 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840431 4.494161 17 C 3.548720 3.660776 1.395492 3.583428 4.888812 18 C 3.670999 4.425494 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829520 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797928 2.527923 3.431181 6.002912 5.394144 22 C 3.914102 4.506455 6.162372 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161710 6.512798 24 C 4.940130 5.573224 7.019832 5.312446 3.585360 25 C 5.598245 3.473894 4.010409 6.515990 6.180260 26 C 6.159323 6.718549 8.317244 6.569402 4.720259 27 C 5.225438 5.825468 7.025052 5.364895 4.127873 28 C 7.354484 7.858211 9.422653 7.643690 5.971464 29 C 6.588829 7.107233 8.299310 6.631952 5.513515 30 C 7.537653 8.026567 9.413854 7.669601 6.301485 31 C 8.921572 9.364566 10.722444 8.981612 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721695 1.089874 2.897555 4.203640 3.033776 35 H 2.160619 4.172501 3.509753 1.090490 2.738068 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685730 3.766532 3.750314 39 H 3.735346 3.917146 2.133604 3.577868 4.908519 40 H 5.159344 5.044443 3.426075 5.645408 6.479983 41 H 5.604230 5.735566 3.423561 5.339520 6.999166 42 H 4.942070 2.860788 3.752215 6.229841 5.529018 43 H 4.948850 5.364160 7.159072 5.825736 3.494277 44 H 6.457699 4.456991 4.797618 7.243172 7.037810 45 H 6.334154 6.888507 8.583724 6.863446 4.839115 46 H 4.581204 5.216536 6.173959 4.623393 3.728224 47 H 8.291624 8.766162 10.410435 8.612434 6.866409 48 H 7.060608 7.544442 8.550614 6.972589 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402352 4.185109 6.870463 4.129387 4.804888 22 C 6.652444 7.247174 1.368380 8.008082 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745840 1.475048 9.258359 9.117000 25 C 4.534503 4.153216 7.384871 5.130989 4.785577 26 C 9.126024 9.106640 2.508038 10.487485 10.473718 27 C 8.099618 7.516346 2.484433 9.395691 8.888630 28 C 10.322056 10.101084 3.778904 11.674913 11.479507 29 C 9.423131 8.687899 3.763851 10.700840 10.047467 30 C 10.454442 9.913561 4.266655 11.771161 11.286221 31 C 11.808446 11.139270 5.704570 13.109706 12.500545 32 H 2.766011 3.846957 4.314983 3.986054 4.811899 33 H 4.123140 4.470986 3.660360 5.449164 5.722578 34 H 2.941983 4.210032 4.681542 4.229803 5.209820 35 H 4.551006 3.774221 4.071747 5.567079 4.933139 36 H 3.380589 2.959059 5.335420 4.155650 3.803337 37 H 4.574050 4.589826 4.289931 5.531757 5.540668 38 H 3.962582 2.851110 4.918158 5.012433 4.165157 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656691 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335833 4.693602 7.095672 3.997781 5.204840 43 H 7.568031 8.282265 2.213721 8.915172 9.545097 44 H 5.408743 4.672488 8.125404 5.877651 5.188102 45 H 9.249416 9.498271 2.735432 10.614258 10.840255 46 H 7.331015 6.551319 2.673530 8.582145 7.912586 47 H 11.258037 11.134461 4.655150 12.619844 12.511580 48 H 9.762337 8.771803 4.633909 10.984344 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756491 8.826322 0.000000 24 C 7.935172 2.536641 9.768460 0.000000 25 C 2.091578 7.702574 5.217710 8.163410 0.000000 26 C 9.018960 3.022464 11.072259 1.401382 9.328798 27 C 8.101099 3.766791 9.714266 1.400870 7.981285 28 C 10.095398 4.404270 12.175057 2.421977 10.203097 29 C 9.281988 4.948104 10.949104 2.422059 8.982830 30 C 10.213311 5.202950 12.118632 2.791746 10.045059 31 C 11.475711 6.616684 13.395647 4.229676 11.164090 32 H 4.769706 4.230426 4.838897 5.697233 5.924832 33 H 3.245651 3.817525 6.102003 4.693251 3.888716 34 H 2.642699 4.445462 5.187964 5.972830 4.134719 35 H 6.321397 4.870227 5.693615 4.863816 6.510948 36 H 5.984406 5.798425 4.302193 6.375511 6.461835 37 H 6.875092 4.677660 5.930527 5.330749 7.535811 38 H 3.770804 5.622419 5.056710 5.623462 3.250875 39 H 4.680253 7.217227 3.372224 7.354262 4.237616 40 H 4.581651 8.524821 2.163075 9.987064 5.829762 41 H 5.641581 9.388894 2.141564 9.781132 5.299665 42 H 1.081186 6.862532 4.882260 8.274444 3.152496 43 H 7.558057 1.079927 9.796976 2.941672 8.488659 44 H 3.135930 8.551847 5.751159 8.775384 1.080509 45 H 9.163401 2.726814 11.317341 2.162018 9.695139 46 H 7.455818 4.031223 8.803506 2.146726 7.219629 47 H 10.969783 5.068017 13.169677 3.406306 11.139804 48 H 9.611243 5.890360 11.100867 3.406729 9.087122 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805463 6.152688 8.075677 7.531709 8.391817 33 H 5.793277 4.972675 6.892845 6.217032 7.073926 34 H 7.003620 6.440588 8.236076 7.761895 8.569077 35 H 6.184219 4.662876 7.124709 5.846253 6.978732 36 H 7.651219 6.349747 8.708948 7.585332 8.679113 37 H 6.461388 5.534645 7.555049 6.775403 7.690704 38 H 6.962332 5.267829 7.825237 6.357855 7.561287 39 H 8.745062 6.945647 9.631577 8.025271 9.311012 40 H 11.157980 10.231101 12.393772 11.563086 12.578292 41 H 11.162397 9.422331 12.094473 10.502117 11.793593 42 H 9.288475 8.601700 10.444515 9.837267 10.692718 43 H 2.915982 4.304279 4.246654 5.302432 5.276817 44 H 9.947494 8.449267 10.720986 9.341876 10.443023 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399584 3.328945 0.000000 34 H 9.947786 2.561958 1.782522 0.000000 35 H 8.227313 3.061646 4.270104 4.699878 0.000000 36 H 9.963706 2.502275 4.748158 4.521660 1.777465 37 H 9.003305 2.488040 4.909276 4.831444 1.774747 38 H 8.741802 4.038729 2.568323 3.507204 3.450933 39 H 10.468003 4.301445 4.513824 4.670691 3.444675 40 H 13.943331 4.520774 6.127507 4.696193 6.453148 41 H 12.943791 5.786136 6.577153 6.217229 5.484381 42 H 12.001807 4.678408 3.636343 2.534593 6.707244 43 H 6.618866 5.166484 4.632388 5.207302 5.932826 44 H 11.473956 6.864977 4.778355 5.186518 7.124875 45 H 4.587331 6.825705 5.997524 7.007504 6.639625 46 H 4.600625 5.592884 4.469276 5.940805 3.822520 47 H 2.674411 8.950984 7.787426 9.076066 8.139420 48 H 2.673186 8.068175 6.702794 8.301816 6.074627 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964123 4.801384 0.000000 39 H 3.096276 4.633117 2.389500 0.000000 40 H 4.974720 6.200475 5.988230 4.955803 0.000000 41 H 4.460771 6.230381 4.724364 2.501723 4.297704 42 H 6.205037 6.991430 4.582135 5.346082 4.212822 43 H 6.842647 5.654766 6.600761 8.272186 9.365789 44 H 7.148664 8.296917 3.767894 4.598419 6.605086 45 H 7.950894 6.661111 7.482277 9.248855 11.196941 46 H 5.533766 4.945404 4.346668 5.923812 9.469179 47 H 9.689188 8.460548 8.859450 10.691159 13.301585 48 H 7.840876 7.199148 6.450457 8.003915 11.903136 41 42 43 44 45 41 H 0.000000 42 H 6.127702 0.000000 43 H 10.431291 7.513832 0.000000 44 H 5.502441 4.168940 9.341244 0.000000 45 H 11.600564 9.311179 2.266888 10.393143 0.000000 46 H 8.400484 8.023749 4.774188 7.655985 4.295453 47 H 13.147592 11.272113 4.702551 11.668199 2.461196 48 H 10.446485 10.257003 6.322316 9.331683 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305921336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000812 -0.000002933 -0.000002095 2 9 0.000000506 -0.000002411 -0.000000218 3 9 -0.000000394 0.000001260 0.000000628 4 8 -0.000000301 0.000001451 0.000000687 5 7 -0.000000079 -0.000001086 0.000003197 6 7 -0.000000254 -0.000000145 -0.000001615 7 7 -0.000000132 0.000000347 0.000004192 8 7 0.000000020 -0.000001114 0.000005570 9 7 -0.000000582 0.000002732 -0.000001098 10 6 -0.000000152 -0.000000054 0.000000294 11 6 0.000000250 -0.000000379 -0.000001496 12 6 0.000000224 -0.000001477 0.000001489 13 6 -0.000000232 0.000000312 0.000000389 14 6 -0.000000050 0.000001032 -0.000002732 15 6 0.000000445 -0.000001243 -0.000001717 16 6 0.000000351 -0.000000827 0.000000107 17 6 -0.000000296 0.000001922 0.000000872 18 6 0.000000358 -0.000001083 -0.000001618 19 6 0.000000155 -0.000000620 0.000000325 20 6 -0.000000512 0.000002283 0.000000681 21 6 0.000000228 -0.000002171 0.000003776 22 6 0.000000634 -0.000002958 -0.000001755 23 6 -0.000000256 0.000000977 0.000000640 24 6 0.000000293 -0.000000274 -0.000001597 25 6 -0.000000505 -0.000000083 0.000004967 26 6 0.000000512 -0.000001079 -0.000001958 27 6 -0.000000175 0.000001335 -0.000001273 28 6 0.000000106 -0.000000305 -0.000001952 29 6 -0.000000269 0.000002069 -0.000000953 30 6 -0.000000211 0.000001285 -0.000001356 31 6 -0.000000330 0.000002075 -0.000001301 32 1 0.000000421 -0.000001410 -0.000001927 33 1 0.000000175 -0.000001433 0.000001589 34 1 0.000000498 -0.000002569 0.000001010 35 1 -0.000000282 0.000001985 -0.000002403 36 1 -0.000000128 0.000001467 -0.000002689 37 1 0.000000111 0.000000656 -0.000004039 38 1 -0.000000413 0.000001528 0.000001859 39 1 -0.000000694 0.000002910 0.000000822 40 1 0.000000310 -0.000001608 0.000000100 41 1 -0.000000804 0.000003489 0.000000992 42 1 0.000000447 -0.000003110 0.000003417 43 1 0.000000924 -0.000003755 -0.000002076 44 1 -0.000000607 0.000001070 0.000006241 45 1 0.000000629 -0.000002339 -0.000002441 46 1 -0.000000394 0.000001914 -0.000000783 47 1 0.000000325 -0.000000955 -0.000002202 48 1 -0.000000682 0.000003322 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000075 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -1.82D-12 DEPred=-4.48D-12 R= 4.06D-01 Trust test= 4.06D-01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.23475817D-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: 0.18939 0.81061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 -0.00000 0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 0.00000 -0.00000 0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 0.00000 1.91095 A20 1.88191 0.00000 -0.00000 0.00000 0.00000 1.88191 A21 1.92743 0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 -0.00000 -0.00000 0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 0.00000 -0.00000 1.89553 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11380 0.00000 -0.00000 0.00000 -0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 0.00000 2.18060 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 -0.00000 0.00000 2.06351 A44 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 -0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 -0.00000 0.00000 2.20326 A48 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 -0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 0.00000 2.12642 A51 2.06685 -0.00000 -0.00000 0.00000 -0.00000 2.06685 A52 2.12463 0.00000 -0.00000 0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 -0.00000 0.00000 2.09171 A54 1.92501 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 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.626634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550228 2.613107 2 9 0 -3.555638 -0.925045 1.740164 3 9 0 -6.938570 -0.986897 -1.491861 4 8 0 -0.783426 0.307269 -1.221408 5 7 0 -2.204350 2.004701 0.784770 6 7 0 1.569342 -1.036723 0.238608 7 7 0 -1.995098 2.742734 -0.324958 8 7 0 -3.830413 3.466182 0.764833 9 7 0 8.697222 0.779585 -1.731498 10 6 0 -1.506736 -0.179295 -0.116405 11 6 0 -0.867494 -1.537585 0.291262 12 6 0 -1.388217 0.834172 1.047338 13 6 0 -2.976245 -0.397455 -0.489806 14 6 0 -0.783598 -2.491042 -0.903352 15 6 0 0.498881 -1.349177 0.899718 16 6 0 -3.934663 -0.764738 0.452953 17 6 0 -3.420155 -0.237145 -1.803063 18 6 0 2.669323 -0.932467 1.066502 19 6 0 -5.270034 -0.968934 0.152498 20 6 0 -4.751859 -0.432998 -2.158326 21 6 0 -3.307292 2.438477 1.413054 22 6 0 2.416520 -1.173450 2.389560 23 6 0 -5.651666 -0.795628 -1.169316 24 6 0 3.974131 -0.574150 0.479262 25 6 0 -2.994011 3.608052 -0.292421 26 6 0 5.158279 -0.666276 1.223021 27 6 0 4.034623 -0.132280 -0.848717 28 6 0 6.375587 -0.316956 0.660458 29 6 0 5.247470 0.218050 -1.422684 30 6 0 6.421305 0.127370 -0.666624 31 6 0 7.681994 0.488629 -1.256370 32 1 0 -1.519273 -1.969133 1.058047 33 1 0 -0.343967 1.144542 1.132533 34 1 0 -1.719489 0.407371 1.993871 35 1 0 -0.125532 -2.073286 -1.665978 36 1 0 -1.773749 -2.651115 -1.336013 37 1 0 -0.383481 -3.455185 -0.582676 38 1 0 -1.026870 1.242011 -1.341416 39 1 0 -2.694951 0.040085 -2.559033 40 1 0 -5.980308 -1.249780 0.919855 41 1 0 -5.093318 -0.309568 -3.178866 42 1 0 -3.675420 1.985382 2.323081 43 1 0 3.095858 -1.143150 3.228501 44 1 0 -3.115503 4.364835 -1.054011 45 1 0 5.135494 -1.024543 2.246379 46 1 0 3.117833 -0.065124 -1.422337 47 1 0 7.289730 -0.391453 1.238437 48 1 0 5.291175 0.562174 -2.449895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531037 4.239654 6.295540 0.000000 5 N 4.975621 3.364842 6.045291 2.987482 0.000000 6 N 2.561240 5.341588 8.682257 3.077902 4.877428 7 N 5.885760 4.489166 6.301566 2.864133 1.349064 8 N 7.045246 4.506622 5.880750 4.817469 2.186414 9 N 9.345176 12.848765 15.737086 9.506101 11.255078 10 C 3.802558 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569865 2.876207 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138203 6.363370 2.816329 5.007993 15 C 1.744520 4.162374 7.820907 2.981157 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611926 3.610847 2.754460 3.633309 18 C 2.534987 6.261310 9.942826 4.323534 5.697281 19 C 6.536943 2.337041 2.342702 4.862712 4.317486 20 C 7.373947 4.107466 2.352166 4.144185 4.592819 21 C 5.820464 3.388503 5.775630 4.225203 1.341412 22 C 1.715252 6.012494 10.130051 5.046907 5.833389 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642671 11.096970 5.128696 6.702046 25 C 7.009190 4.999579 6.173472 4.079813 2.086778 26 C 4.698378 8.733083 12.401901 6.498221 7.844391 27 C 4.972928 8.058711 11.025197 4.852390 6.794096 28 C 6.073655 10.008234 13.503632 7.428495 8.889368 29 C 6.290335 9.423639 12.245663 6.034913 7.974622 30 C 6.755900 10.316956 13.431637 7.228298 8.946107 31 C 8.189583 11.715888 14.696718 8.467434 10.208061 32 H 2.789336 2.387925 6.069234 3.304451 4.041703 33 H 3.266278 3.868751 7.410754 2.536767 2.078903 34 H 3.217824 2.282792 6.429084 3.350262 2.061184 35 H 4.400577 4.968489 6.901307 2.509484 5.192073 36 H 4.818513 3.951874 5.428563 3.121845 5.134175 37 H 3.891688 4.675443 7.063162 3.837186 5.915727 38 H 5.159572 4.537282 6.319720 0.973349 2.547316 39 H 6.419042 4.489471 4.494647 2.348309 3.909146 40 H 6.954446 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423319 42 H 5.678141 2.970643 5.834070 4.872689 2.128573 43 H 2.451378 6.819466 11.090356 6.079001 6.631213 44 H 7.964986 5.998663 6.591555 4.682995 3.127547 45 H 4.424013 8.706430 12.639577 6.988053 8.073781 46 H 4.904936 7.434788 10.098799 3.924139 6.122182 47 H 6.774502 10.870071 14.500125 8.468464 9.802291 48 H 7.116493 9.901238 12.364632 6.202817 8.290165 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050561 2.253753 0.000000 9 N 7.614917 10.961660 13.053394 0.000000 10 C 3.213016 2.969890 4.411979 10.375390 0.000000 11 C 2.488334 4.469042 5.834452 10.047120 1.555562 12 C 3.591858 2.427778 3.601611 10.461404 1.547727 13 C 4.647754 3.294026 4.151073 11.798180 1.531823 14 C 2.992565 5.403210 6.895973 10.063238 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082820 4.243681 12.912059 2.561590 17 C 5.450030 3.618737 4.525155 12.160168 2.551340 18 C 1.380664 6.099186 7.854023 6.862615 4.405224 19 C 6.840254 4.972891 4.702948 14.201795 3.854640 20 C 6.787294 4.587618 4.959589 13.510378 3.842477 21 C 6.102287 2.198889 1.322884 12.519924 3.526185 22 C 2.315815 6.493648 7.949219 7.761745 4.760266 23 C 7.360933 5.157852 5.022043 14.446035 4.320756 24 C 2.460670 6.876058 8.792993 5.387731 5.527262 25 C 6.533002 1.321992 1.355537 12.114293 4.072710 26 C 3.739888 8.073932 9.903722 4.831544 6.815690 27 C 2.842165 6.700563 8.798366 4.832249 5.589735 28 C 4.878115 8.966666 10.885102 3.509109 7.921709 29 C 4.226461 7.748149 9.886533 3.508771 6.890830 30 C 5.071104 8.820016 10.876325 2.595985 7.953025 31 C 6.475042 9.979710 12.061782 1.158054 9.283232 32 H 3.328726 4.933640 5.913543 10.941379 2.140798 33 H 3.036078 2.721163 4.204821 9.490994 2.159728 34 H 3.997845 3.302552 3.914442 11.069091 2.200615 35 H 2.752183 5.337382 7.093707 9.272764 2.810000 36 H 4.032611 5.492252 6.787101 11.025758 2.769230 37 H 3.215118 6.409206 7.848722 10.085248 3.494362 38 H 3.798608 2.054950 4.152478 9.742893 1.936758 39 H 5.212533 3.575639 4.906679 11.446103 2.725144 40 H 7.583318 5.776818 5.185207 15.052504 4.715148 41 H 7.523226 5.201953 5.603926 13.908994 4.717967 42 H 6.402006 3.226326 2.155210 13.075773 3.916646 43 H 3.358726 7.324274 8.676913 7.724880 5.770727 44 H 7.266049 2.101914 2.151016 12.363392 4.910841 45 H 4.092522 8.464602 10.136522 5.635981 7.100452 46 H 2.469932 5.935517 8.095180 5.651433 4.806779 47 H 5.842848 9.923475 11.779780 3.488965 8.902720 48 H 4.861745 7.896833 10.098074 3.487766 7.225410 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889627 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840430 4.494161 17 C 3.548721 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425495 5.880542 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829520 20 C 4.723228 4.816232 2.436807 4.643017 6.145021 21 C 4.797926 2.527923 3.431177 6.002910 5.394144 22 C 3.914102 4.506454 6.162372 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161710 6.512798 24 C 4.940130 5.573226 7.019832 5.312446 3.585360 25 C 5.598244 3.473894 4.010407 6.515989 6.180260 26 C 6.159325 6.718542 8.317242 6.569409 4.720261 27 C 5.225436 5.825482 7.025056 5.364885 4.127872 28 C 7.354486 7.858207 9.422651 7.643695 5.971465 29 C 6.588828 7.107246 8.299313 6.631943 5.513515 30 C 7.537653 8.026572 9.413854 7.669599 6.301485 31 C 8.921572 9.364571 10.722445 8.981609 7.721616 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721695 1.089874 2.897556 4.203640 3.033776 35 H 2.160619 4.172501 3.509751 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766532 3.750313 39 H 3.735347 3.917146 2.133605 3.577870 4.908519 40 H 5.159343 5.044443 3.426075 5.645406 6.479983 41 H 5.604231 5.735566 3.423561 5.339521 6.999166 42 H 4.942067 2.860788 3.752211 6.229838 5.529018 43 H 4.948849 5.364159 7.159072 5.825736 3.494277 44 H 6.457698 4.456991 4.797617 7.243171 7.037809 45 H 6.334158 6.888493 8.583721 6.863459 4.839118 46 H 4.581200 5.216561 6.173965 4.623374 3.728221 47 H 8.291626 8.766153 10.410433 8.612442 6.866410 48 H 7.060605 7.544462 8.550619 6.972574 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402349 4.185105 6.870465 4.129383 4.804883 22 C 6.652444 7.247173 1.368380 8.008082 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911134 7.745840 1.475048 9.258359 9.117000 25 C 4.534502 4.153213 7.384872 5.130987 4.785573 26 C 9.126023 9.106638 2.508039 10.487484 10.473717 27 C 8.099621 7.516348 2.484433 9.395693 8.888631 28 C 10.322055 10.101082 3.778905 11.674912 11.479506 29 C 9.423134 8.687901 3.763851 10.700842 10.047468 30 C 10.454443 9.913561 4.266656 11.771161 11.286220 31 C 11.808447 11.139270 5.704570 13.109707 12.500544 32 H 2.766011 3.846958 4.314984 3.986054 4.811900 33 H 4.123140 4.470986 3.660361 5.449164 5.722578 34 H 2.941983 4.210032 4.681543 4.229803 5.209820 35 H 4.551004 3.774221 4.071748 5.567077 4.933138 36 H 3.380587 2.959061 5.335420 4.155648 3.803339 37 H 4.574049 4.589827 4.289930 5.531756 5.540669 38 H 3.962582 2.851111 4.918156 5.012434 4.165157 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656691 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335828 4.693597 7.095674 3.997775 5.204833 43 H 7.568031 8.282265 2.213721 8.915172 9.545097 44 H 5.408742 4.672485 8.125404 5.877650 5.188099 45 H 9.249413 9.498269 2.735433 10.614257 10.840254 46 H 7.331021 6.551323 2.673530 8.582149 7.912588 47 H 11.258034 11.134459 4.655150 12.619842 12.511578 48 H 9.762342 8.771806 4.633909 10.984347 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756486 8.826322 0.000000 24 C 7.935176 2.536642 9.768460 0.000000 25 C 2.091578 7.702573 5.217707 8.163413 0.000000 26 C 9.018952 3.022463 11.072258 1.401382 9.328787 27 C 8.101118 3.766793 9.714267 1.400870 7.981305 28 C 10.095393 4.404269 12.175056 2.421977 10.203090 29 C 9.282008 4.948106 10.949105 2.422059 8.982851 30 C 10.213319 5.202951 12.118632 2.791746 10.045066 31 C 11.475720 6.616686 13.395647 4.229676 11.164098 32 H 4.769703 4.230426 4.838897 5.697233 5.924830 33 H 3.245652 3.817524 6.102002 4.693254 3.888716 34 H 2.642699 4.445462 5.187964 5.972833 4.134719 35 H 6.321395 4.870228 5.693613 4.863816 6.510947 36 H 5.984402 5.798425 4.302192 6.375510 6.461834 37 H 6.875090 4.677660 5.930528 5.330747 7.535810 38 H 3.770804 5.622416 5.056710 5.623462 3.250874 39 H 4.680248 7.217227 3.372224 7.354262 4.237612 40 H 4.581648 8.524821 2.163075 9.987064 5.829761 41 H 5.641575 9.388893 2.141564 9.781132 5.299660 42 H 1.081186 6.862534 4.882253 8.274449 3.152496 43 H 7.558058 1.079927 9.796976 2.941673 8.488659 44 H 3.135929 8.551845 5.751156 8.775386 1.080509 45 H 9.163383 2.726811 11.317340 2.162018 9.695118 46 H 7.455849 4.031226 8.803508 2.146726 7.219665 47 H 10.969771 5.068016 13.169675 3.406306 11.139789 48 H 9.611272 5.890362 11.100868 3.406729 9.087155 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152686 8.075678 7.531707 8.391817 33 H 5.793268 4.972693 6.892839 6.217048 7.073931 34 H 7.003614 6.440600 8.236073 7.761908 8.569082 35 H 6.184226 4.662865 7.124714 5.846244 6.978730 36 H 7.651225 6.349738 8.708953 7.585323 8.679111 37 H 6.461397 5.534629 7.555055 6.775388 7.690700 38 H 6.962325 5.267840 7.825232 6.357865 7.561288 39 H 8.745061 6.945649 9.631575 8.025273 9.311012 40 H 11.157979 10.231104 12.393772 11.563088 12.578293 41 H 11.162396 9.422331 12.094472 10.502117 11.793592 42 H 9.288469 8.601718 10.444512 9.837286 10.692726 43 H 2.915980 4.304283 4.246653 5.302436 5.276819 44 H 9.947483 8.449289 10.720978 9.341898 10.443030 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399591 3.328944 0.000000 34 H 9.947791 2.561957 1.782522 0.000000 35 H 8.227311 3.061646 4.270105 4.699878 0.000000 36 H 9.963704 2.502275 4.748158 4.521659 1.777465 37 H 9.003300 2.488041 4.909276 4.831444 1.774747 38 H 8.741804 4.038729 2.568322 3.507204 3.450933 39 H 10.468003 4.301446 4.513824 4.670691 3.444676 40 H 13.943332 4.520774 6.127507 4.696193 6.453146 41 H 12.943790 5.786137 6.577153 6.217228 5.484380 42 H 12.001816 4.678405 3.636344 2.534594 6.707241 43 H 6.618868 5.166484 4.632388 5.207302 5.932827 44 H 11.473964 6.864976 4.778355 5.186518 7.124874 45 H 4.587330 6.825710 5.997506 7.007491 6.639639 46 H 4.600625 5.592880 4.469307 5.940825 3.822498 47 H 2.674411 8.950986 7.787414 9.076058 8.139429 48 H 2.673186 8.068171 6.702818 8.301834 6.074611 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801384 0.000000 39 H 3.096280 4.633119 2.389500 0.000000 40 H 4.974718 6.200474 5.988231 4.955803 0.000000 41 H 4.460773 6.230383 4.724364 2.501723 4.297704 42 H 6.205032 6.991427 4.582134 5.346077 4.212816 43 H 6.842647 5.654766 6.600759 8.272186 9.365789 44 H 7.148664 8.296916 3.767893 4.598415 6.605086 45 H 7.950906 6.661131 7.482264 9.248853 11.196939 46 H 5.533748 4.945376 4.346690 5.923816 9.469183 47 H 9.689196 8.460560 8.859440 10.691157 13.301583 48 H 7.840862 7.199126 6.450473 8.003918 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127695 0.000000 43 H 10.431290 7.513834 0.000000 44 H 5.502437 4.168940 9.341243 0.000000 45 H 11.600564 9.311163 2.266881 10.393119 0.000000 46 H 8.400485 8.023778 4.774193 7.656022 4.295454 47 H 13.147591 11.272103 4.702549 11.668182 2.461195 48 H 10.446485 10.257030 6.322321 9.331718 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306567419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2278 86. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000758 -0.000003124 -0.000001929 2 9 0.000000517 -0.000002412 -0.000000116 3 9 -0.000000295 0.000001277 0.000000668 4 8 -0.000000324 0.000001409 0.000000677 5 7 0.000000064 -0.000001169 0.000003123 6 7 0.000000205 -0.000000173 -0.000001538 7 7 -0.000000313 0.000000213 0.000003886 8 7 -0.000000043 -0.000001265 0.000005313 9 7 -0.000000516 0.000002746 -0.000001148 10 6 0.000000003 0.000000020 0.000000262 11 6 0.000000165 -0.000000454 -0.000001582 12 6 0.000000202 -0.000001432 0.000001477 13 6 -0.000000074 0.000000363 0.000000388 14 6 -0.000000045 0.000001018 -0.000002749 15 6 0.000000370 -0.000001110 -0.000001687 16 6 0.000000139 -0.000000885 0.000000214 17 6 -0.000000470 0.000001925 0.000000639 18 6 0.000000295 -0.000001131 -0.000001749 19 6 0.000000094 -0.000000598 0.000000235 20 6 -0.000000529 0.000002249 0.000000798 21 6 0.000000142 -0.000001937 0.000003946 22 6 0.000000712 -0.000002767 -0.000001978 23 6 -0.000000225 0.000000990 0.000000573 24 6 0.000000195 -0.000000310 -0.000001585 25 6 -0.000000350 0.000000118 0.000005327 26 6 0.000000295 -0.000001163 -0.000002050 27 6 -0.000000229 0.000001335 -0.000001032 28 6 0.000000178 -0.000000414 -0.000001842 29 6 -0.000000453 0.000002155 -0.000000987 30 6 -0.000000186 0.000001280 -0.000001372 31 6 -0.000000272 0.000002118 -0.000001292 32 1 0.000000402 -0.000001432 -0.000001901 33 1 0.000000212 -0.000001428 0.000001590 34 1 0.000000470 -0.000002601 0.000001056 35 1 -0.000000269 0.000002009 -0.000002395 36 1 -0.000000148 0.000001478 -0.000002684 37 1 0.000000110 0.000000662 -0.000004018 38 1 -0.000000446 0.000001543 0.000001893 39 1 -0.000000650 0.000002899 0.000000840 40 1 0.000000331 -0.000001593 0.000000101 41 1 -0.000000782 0.000003476 0.000001026 42 1 0.000000448 -0.000003140 0.000003476 43 1 0.000000896 -0.000003737 -0.000002086 44 1 -0.000000598 0.000001024 0.000006237 45 1 0.000000660 -0.000002418 -0.000002480 46 1 -0.000000351 0.000001991 -0.000000755 47 1 0.000000368 -0.000001026 -0.000002238 48 1 -0.000000664 0.000003417 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000051 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 1.41D-11 DEPred=-2.63D-11 R=-5.37D-01 Trust test=-5.37D-01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-8.10783923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53531 0.46469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 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0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.049019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550222 2.613109 2 9 0 -3.555637 -0.925041 1.740164 3 9 0 -6.938570 -0.986902 -1.491861 4 8 0 -0.783426 0.307269 -1.221409 5 7 0 -2.204351 2.004702 0.784768 6 7 0 1.569342 -1.036722 0.238608 7 7 0 -1.995101 2.742733 -0.324961 8 7 0 -3.830414 3.466182 0.764833 9 7 0 8.697224 0.779581 -1.731497 10 6 0 -1.506736 -0.179294 -0.116406 11 6 0 -0.867494 -1.537583 0.291263 12 6 0 -1.388217 0.834174 1.047336 13 6 0 -2.976245 -0.397455 -0.489806 14 6 0 -0.783597 -2.491042 -0.903350 15 6 0 0.498881 -1.349174 0.899718 16 6 0 -3.934663 -0.764738 0.452953 17 6 0 -3.420155 -0.237148 -1.803063 18 6 0 2.669323 -0.932465 1.066502 19 6 0 -5.270034 -0.968934 0.152498 20 6 0 -4.751859 -0.433002 -2.158326 21 6 0 -3.307292 2.438479 1.413054 22 6 0 2.416519 -1.173446 2.389561 23 6 0 -5.651665 -0.795631 -1.169316 24 6 0 3.974131 -0.574149 0.479262 25 6 0 -2.994015 3.608051 -0.292424 26 6 0 5.158280 -0.666287 1.223018 27 6 0 4.034622 -0.132268 -0.848713 28 6 0 6.375589 -0.316969 0.660455 29 6 0 5.247470 0.218061 -1.422680 30 6 0 6.421306 0.127369 -0.666624 31 6 0 7.681995 0.488626 -1.256370 32 1 0 -1.519273 -1.969131 1.058048 33 1 0 -0.343967 1.144545 1.132530 34 1 0 -1.719488 0.407373 1.993870 35 1 0 -0.125533 -2.073286 -1.665977 36 1 0 -1.773749 -2.651116 -1.336010 37 1 0 -0.383480 -3.455185 -0.582673 38 1 0 -1.026872 1.242010 -1.341418 39 1 0 -2.694951 0.040081 -2.559034 40 1 0 -5.980307 -1.249779 0.919856 41 1 0 -5.093318 -0.309575 -3.178867 42 1 0 -3.675418 1.985385 2.323083 43 1 0 3.095858 -1.143145 3.228502 44 1 0 -3.115508 4.364833 -1.054014 45 1 0 5.135497 -1.024564 2.246372 46 1 0 3.117831 -0.065103 -1.422330 47 1 0 7.289733 -0.391475 1.238431 48 1 0 5.291174 0.562194 -2.449889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531036 4.239654 6.295540 0.000000 5 N 4.975619 3.364840 6.045292 2.987482 0.000000 6 N 2.561240 5.341588 8.682256 3.077902 4.877428 7 N 5.885759 4.489163 6.301564 2.864133 1.349064 8 N 7.045243 4.506619 5.880753 4.817471 2.186414 9 N 9.345176 12.848765 15.737087 9.506102 11.255080 10 C 3.802557 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387200 3.818182 12 C 3.569863 2.876206 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826786 14 C 3.953181 4.138204 6.363369 2.816329 5.007993 15 C 1.744520 4.162374 7.820906 2.981157 4.309195 16 C 5.225499 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611926 3.610847 2.754461 3.633310 18 C 2.534987 6.261310 9.942826 4.323535 5.697282 19 C 6.536942 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592820 21 C 5.820461 3.388501 5.775633 4.225204 1.341412 22 C 1.715252 6.012494 10.130051 5.046907 5.833389 23 C 7.480775 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642671 11.096970 5.128697 6.702048 25 C 7.009188 4.999576 6.173472 4.079814 2.086778 26 C 4.698378 8.733084 12.401901 6.498223 7.844398 27 C 4.972928 8.058710 11.025197 4.852389 6.794092 28 C 6.073655 10.008236 13.503633 7.428498 8.889374 29 C 6.290335 9.423638 12.245664 6.034912 7.974619 30 C 6.755899 10.316956 13.431638 7.228299 8.946109 31 C 8.189582 11.715889 14.696719 8.467436 10.208064 32 H 2.789336 2.387925 6.069233 3.304451 4.041703 33 H 3.266277 3.868750 7.410754 2.536767 2.078903 34 H 3.217821 2.282792 6.429085 3.350262 2.061184 35 H 4.400578 4.968489 6.901306 2.509484 5.192073 36 H 4.818513 3.951874 5.428561 3.121846 5.134176 37 H 3.891689 4.675444 7.063161 3.837187 5.915727 38 H 5.159572 4.537281 6.319719 0.973349 2.547317 39 H 6.419041 4.489470 4.494647 2.348309 3.909147 40 H 6.954445 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423321 42 H 5.678137 2.970643 5.834076 4.872690 2.128573 43 H 2.451378 6.819465 11.090355 6.079001 6.631213 44 H 7.964984 5.998660 6.591553 4.682996 3.127547 45 H 4.424013 8.706432 12.639576 6.988056 8.073791 46 H 4.904936 7.434786 10.098799 3.924135 6.122172 47 H 6.774502 10.870073 14.500125 8.468468 9.802301 48 H 7.116492 9.901237 12.364633 6.202815 8.290159 6 7 8 9 10 6 N 0.000000 7 N 5.225624 0.000000 8 N 7.050562 2.253753 0.000000 9 N 7.614917 10.961666 13.053398 0.000000 10 C 3.213016 2.969889 4.411980 10.375392 0.000000 11 C 2.488334 4.469042 5.834452 10.047120 1.555562 12 C 3.591858 2.427778 3.601611 10.461405 1.547727 13 C 4.647754 3.294025 4.151074 11.798182 1.531822 14 C 2.992564 5.403210 6.895973 10.063239 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082817 4.243680 12.912060 2.561590 17 C 5.450030 3.618737 4.525158 12.160170 2.551339 18 C 1.380664 6.099189 7.854023 6.862615 4.405224 19 C 6.840254 4.972889 4.702948 14.201796 3.854640 20 C 6.787294 4.587617 4.959593 13.510379 3.842477 21 C 6.102287 2.198889 1.322884 12.519926 3.526186 22 C 2.315815 6.493649 7.949218 7.761744 4.760267 23 C 7.360932 5.157850 5.022045 14.446036 4.320756 24 C 2.460670 6.876061 8.792995 5.387731 5.527263 25 C 6.533004 1.321992 1.355537 12.114299 4.072710 26 C 3.739888 8.073941 9.903730 4.831544 6.815692 27 C 2.842166 6.700560 8.798362 4.832249 5.589734 28 C 4.878115 8.966676 10.885110 3.509109 7.921711 29 C 4.226462 7.748147 9.886530 3.508771 6.890830 30 C 5.071104 8.820021 10.876327 2.595985 7.953026 31 C 6.475042 9.979715 12.061785 1.158054 9.283233 32 H 3.328726 4.933639 5.913542 10.941379 2.140798 33 H 3.036078 2.721163 4.204820 9.490995 2.159727 34 H 3.997844 3.302552 3.914442 11.069091 2.200615 35 H 2.752183 5.337382 7.093708 9.272765 2.810000 36 H 4.032611 5.492252 6.787102 11.025759 2.769230 37 H 3.215118 6.409206 7.848723 10.085247 3.494362 38 H 3.798609 2.054951 4.152479 9.742897 1.936758 39 H 5.212533 3.575639 4.906683 11.446104 2.725144 40 H 7.583317 5.776815 5.185207 15.052504 4.715148 41 H 7.523225 5.201952 5.603930 13.908996 4.717967 42 H 6.402005 3.226326 2.155210 13.075773 3.916647 43 H 3.358726 7.324275 8.676912 7.724879 5.770727 44 H 7.266051 2.101914 2.151016 12.363400 4.910841 45 H 4.092520 8.464615 10.136534 5.635981 7.100455 46 H 2.469935 5.935506 8.095169 5.651433 4.806776 47 H 5.842847 9.923487 11.779792 3.488964 8.902723 48 H 4.861746 7.896827 10.098067 3.487767 7.225409 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840430 4.494161 17 C 3.548720 3.660776 1.395492 3.583428 4.888811 18 C 3.670999 4.425495 5.880542 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853837 5.829520 20 C 4.723228 4.816232 2.436807 4.643015 6.145021 21 C 4.797927 2.527923 3.431179 6.002911 5.394144 22 C 3.914102 4.506453 6.162372 4.777036 2.434717 23 C 5.056884 5.074131 2.788933 5.161709 6.512798 24 C 4.940130 5.573227 7.019833 5.312446 3.585361 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159324 6.718547 8.317244 6.569405 4.720260 27 C 5.225437 5.825478 7.025055 5.364889 4.127873 28 C 7.354485 7.858211 9.422653 7.643692 5.971464 29 C 6.588829 7.107243 8.299313 6.631946 5.513515 30 C 7.537653 8.026573 9.413855 7.669599 6.301485 31 C 8.921572 9.364572 10.722446 8.981609 7.721616 32 H 1.094993 2.806387 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721694 1.089874 2.897556 4.203639 3.033775 35 H 2.160619 4.172501 3.509751 1.090490 2.738069 36 H 2.170086 4.239838 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766532 3.750314 39 H 3.735347 3.917147 2.133605 3.577868 4.908519 40 H 5.159343 5.044443 3.426075 5.645406 6.479982 41 H 5.604230 5.735567 3.423561 5.339519 6.999165 42 H 4.942068 2.860788 3.752214 6.229839 5.529017 43 H 4.948849 5.364159 7.159072 5.825736 3.494277 44 H 6.457698 4.456991 4.797616 7.243172 7.037810 45 H 6.334156 6.888500 8.583723 6.863453 4.839117 46 H 4.581202 5.216552 6.173963 4.623382 3.728223 47 H 8.291625 8.766159 10.410435 8.612437 6.866410 48 H 7.060607 7.544456 8.550619 6.972581 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402350 4.185108 6.870465 4.129385 4.804886 22 C 6.652444 7.247173 1.368380 8.008082 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911134 7.745841 1.475048 9.258359 9.117000 25 C 4.534500 4.153214 7.384874 5.130986 4.785574 26 C 9.126024 9.106639 2.508039 10.487485 10.473718 27 C 8.099621 7.516348 2.484433 9.395693 8.888631 28 C 10.322056 10.101084 3.778904 11.674913 11.479507 29 C 9.423134 8.687901 3.763852 10.700842 10.047468 30 C 10.454444 9.913562 4.266656 11.771162 11.286221 31 C 11.808448 11.139271 5.704570 13.109708 12.500546 32 H 2.766010 3.846957 4.314983 3.986053 4.811899 33 H 4.123140 4.470986 3.660361 5.449164 5.722578 34 H 2.941984 4.210033 4.681542 4.229804 5.209821 35 H 4.551004 3.774219 4.071748 5.567076 4.933136 36 H 3.380587 2.959060 5.335420 4.155647 3.803337 37 H 4.574049 4.589827 4.289930 5.531756 5.540668 38 H 3.962582 2.851110 4.918158 5.012433 4.165157 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656691 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335831 4.693601 7.095673 3.997779 5.204839 43 H 7.568031 8.282264 2.213721 8.915172 9.545097 44 H 5.408740 4.672485 8.125407 5.877647 5.188099 45 H 9.249414 9.498270 2.735432 10.614257 10.840254 46 H 7.331019 6.551322 2.673530 8.582148 7.912588 47 H 11.258036 11.134460 4.655150 12.619843 12.511579 48 H 9.762341 8.771806 4.633909 10.984347 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756489 8.826321 0.000000 24 C 7.935176 2.536642 9.768461 0.000000 25 C 2.091578 7.702574 5.217707 8.163416 0.000000 26 C 9.018958 3.022463 11.072259 1.401382 9.328797 27 C 8.101113 3.766793 9.714268 1.400870 7.981302 28 C 10.095399 4.404270 12.175057 2.421977 10.203099 29 C 9.282004 4.948105 10.949105 2.422059 8.982849 30 C 10.213320 5.202950 12.118633 2.791746 10.045070 31 C 11.475722 6.616685 13.395648 4.229676 11.164103 32 H 4.769703 4.230426 4.838897 5.697233 5.924829 33 H 3.245652 3.817524 6.102003 4.693255 3.888716 34 H 2.642699 4.445460 5.187965 5.972832 4.134719 35 H 6.321396 4.870229 5.693612 4.863816 6.510947 36 H 5.984404 5.798425 4.302191 6.375510 6.461834 37 H 6.875091 4.677660 5.930527 5.330746 7.535810 38 H 3.770805 5.622417 5.056710 5.623464 3.250875 39 H 4.680252 7.217227 3.372224 7.354262 4.237614 40 H 4.581648 8.524820 2.163075 9.987064 5.829758 41 H 5.641580 9.388893 2.141564 9.781132 5.299662 42 H 1.081186 6.862531 4.882259 8.274448 3.152496 43 H 7.558056 1.079927 9.796976 2.941673 8.488659 44 H 3.135929 8.551847 5.751155 8.775390 1.080509 45 H 9.163393 2.726812 11.317341 2.162018 9.695131 46 H 7.455839 4.031225 8.803508 2.146726 7.219654 47 H 10.969780 5.068016 13.169676 3.406306 11.139802 48 H 9.611264 5.890361 11.100869 3.406729 9.087148 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805464 6.152687 8.075677 7.531708 8.391817 33 H 5.793274 4.972687 6.892845 6.217044 7.073932 34 H 7.003617 6.440596 8.236075 7.761904 8.569081 35 H 6.184223 4.662870 7.124712 5.846248 6.978731 36 H 7.651222 6.349742 8.708950 7.585328 8.679111 37 H 6.461391 5.534634 7.555050 6.775392 7.690699 38 H 6.962330 5.267838 7.825237 6.357864 7.561291 39 H 8.745062 6.945649 9.631577 8.025273 9.311013 40 H 11.157979 10.231103 12.393772 11.563088 12.578293 41 H 11.162397 9.422332 12.094473 10.502118 11.793593 42 H 9.288473 8.601712 10.444516 9.837281 10.692726 43 H 2.915981 4.304281 4.246654 5.302434 5.276818 44 H 9.947494 8.449286 10.720989 9.341897 10.443036 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399592 3.328944 0.000000 34 H 9.947791 2.561956 1.782522 0.000000 35 H 8.227312 3.061646 4.270105 4.699877 0.000000 36 H 9.963705 2.502275 4.748159 4.521659 1.777465 37 H 9.003299 2.488041 4.909276 4.831443 1.774747 38 H 8.741807 4.038728 2.568322 3.507205 3.450933 39 H 10.468005 4.301446 4.513824 4.670692 3.444674 40 H 13.943332 4.520773 6.127507 4.696194 6.453145 41 H 12.943792 5.786136 6.577153 6.217230 5.484378 42 H 12.001817 4.678404 3.636343 2.534593 6.707242 43 H 6.618867 5.166484 4.632388 5.207300 5.932828 44 H 11.473971 6.864975 4.778355 5.186518 7.124874 45 H 4.587331 6.825707 5.997516 7.007497 6.639633 46 H 4.600625 5.592882 4.469296 5.940817 3.822509 47 H 2.674411 8.950985 7.787423 9.076063 8.139425 48 H 2.673186 8.068173 6.702811 8.301828 6.074618 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801384 0.000000 39 H 3.096279 4.633118 2.389500 0.000000 40 H 4.974717 6.200474 5.988230 4.955803 0.000000 41 H 4.460771 6.230382 4.724364 2.501723 4.297704 42 H 6.205034 6.991428 4.582136 5.346081 4.212819 43 H 6.842647 5.654766 6.600760 8.272186 9.365789 44 H 7.148664 8.296917 3.767894 4.598417 6.605082 45 H 7.950900 6.661120 7.482272 9.248854 11.196940 46 H 5.533757 4.945387 4.346683 5.923815 9.469182 47 H 9.689191 8.460552 8.859448 10.691159 13.301584 48 H 7.840869 7.199134 6.450470 8.003918 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127702 0.000000 43 H 10.431290 7.513831 0.000000 44 H 5.502438 4.168940 9.341244 0.000000 45 H 11.600564 9.311170 2.266885 10.393135 0.000000 46 H 8.400485 8.023768 4.774191 7.656011 4.295454 47 H 13.147592 11.272110 4.702550 11.668197 2.461196 48 H 10.446486 10.257022 6.322319 9.331712 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306525705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2727 1893. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000745 -0.000003301 -0.000001830 2 9 0.000000531 -0.000002441 -0.000000060 3 9 -0.000000240 0.000001302 0.000000689 4 8 -0.000000327 0.000001367 0.000000658 5 7 0.000000088 -0.000001248 0.000003147 6 7 0.000000477 -0.000000195 -0.000001474 7 7 -0.000000189 0.000000375 0.000003816 8 7 0.000000071 -0.000001305 0.000005282 9 7 -0.000000507 0.000002760 -0.000001160 10 6 0.000000080 0.000000053 0.000000219 11 6 0.000000103 -0.000000471 -0.000001617 12 6 0.000000217 -0.000001428 0.000001458 13 6 0.000000025 0.000000384 0.000000386 14 6 -0.000000038 0.000001014 -0.000002750 15 6 0.000000345 -0.000000980 -0.000001682 16 6 0.000000005 -0.000000918 0.000000285 17 6 -0.000000564 0.000001936 0.000000502 18 6 0.000000258 -0.000001118 -0.000001842 19 6 0.000000065 -0.000000601 0.000000180 20 6 -0.000000556 0.000002247 0.000000865 21 6 -0.000000076 -0.000001850 0.000003925 22 6 0.000000747 -0.000002663 -0.000002122 23 6 -0.000000201 0.000000985 0.000000541 24 6 0.000000122 -0.000000328 -0.000001589 25 6 -0.000000456 0.000000058 0.000005395 26 6 0.000000157 -0.000001088 -0.000002083 27 6 -0.000000254 0.000001201 -0.000000905 28 6 0.000000170 -0.000000371 -0.000001648 29 6 -0.000000592 0.000002060 -0.000001084 30 6 -0.000000240 0.000001265 -0.000001363 31 6 -0.000000095 0.000002157 -0.000001362 32 1 0.000000383 -0.000001453 -0.000001878 33 1 0.000000241 -0.000001432 0.000001592 34 1 0.000000444 -0.000002614 0.000001087 35 1 -0.000000257 0.000002025 -0.000002394 36 1 -0.000000159 0.000001486 -0.000002682 37 1 0.000000108 0.000000666 -0.000004008 38 1 -0.000000458 0.000001562 0.000001917 39 1 -0.000000628 0.000002915 0.000000852 40 1 0.000000345 -0.000001595 0.000000097 41 1 -0.000000770 0.000003488 0.000001050 42 1 0.000000442 -0.000003172 0.000003482 43 1 0.000000878 -0.000003737 -0.000002088 44 1 -0.000000570 0.000001005 0.000006252 45 1 0.000000668 -0.000002324 -0.000002456 46 1 -0.000000298 0.000001909 -0.000000778 47 1 0.000000390 -0.000000929 -0.000002218 48 1 -0.000000626 0.000003342 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000086 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -4.55D-13 DEPred=-1.05D-11 R= 4.33D-02 Trust test= 4.33D-02 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.65499354D-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: 0.43556 0.56444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 -0.00000 0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 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1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 -0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 0.00000 2.25230 A60 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 0.00000 -0.00000 0.00000 -0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 -0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 -0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 -0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 -0.00000 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-0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02103 -0.00000 -0.00000 0.00000 -0.00000 0.02103 D103 0.00803 0.00000 -0.00000 0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 -0.00000 0.00000 -0.00000 -3.12063 D105 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 -0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? 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=-9.663138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550228 2.613107 2 9 0 -3.555636 -0.925044 1.740165 3 9 0 -6.938572 -0.986896 -1.491857 4 8 0 -0.783426 0.307267 -1.221411 5 7 0 -2.204348 2.004700 0.784767 6 7 0 1.569342 -1.036724 0.238607 7 7 0 -1.995096 2.742732 -0.324962 8 7 0 -3.830408 3.466184 0.764832 9 7 0 8.697221 0.779589 -1.731494 10 6 0 -1.506736 -0.179297 -0.116407 11 6 0 -0.867494 -1.537586 0.291261 12 6 0 -1.388215 0.834171 1.047335 13 6 0 -2.976246 -0.397456 -0.489806 14 6 0 -0.783598 -2.491044 -0.903353 15 6 0 0.498881 -1.349178 0.899717 16 6 0 -3.934663 -0.764738 0.452954 17 6 0 -3.420157 -0.237147 -1.803062 18 6 0 2.669322 -0.932467 1.066501 19 6 0 -5.270034 -0.968933 0.152501 20 6 0 -4.751861 -0.432999 -2.158324 21 6 0 -3.307288 2.438479 1.413053 22 6 0 2.416518 -1.173450 2.389560 23 6 0 -5.651667 -0.795628 -1.169313 24 6 0 3.974130 -0.574149 0.479262 25 6 0 -2.994009 3.608052 -0.292424 26 6 0 5.158278 -0.666280 1.223021 27 6 0 4.034622 -0.132274 -0.848715 28 6 0 6.375586 -0.316959 0.660458 29 6 0 5.247469 0.218056 -1.422681 30 6 0 6.421304 0.127373 -0.666622 31 6 0 7.681993 0.488632 -1.256367 32 1 0 -1.519274 -1.969134 1.058046 33 1 0 -0.343965 1.144541 1.132529 34 1 0 -1.719487 0.407371 1.993869 35 1 0 -0.125532 -2.073288 -1.665979 36 1 0 -1.773749 -2.651117 -1.336014 37 1 0 -0.383482 -3.455187 -0.582676 38 1 0 -1.026871 1.242008 -1.341419 39 1 0 -2.694953 0.040082 -2.559033 40 1 0 -5.980307 -1.249778 0.919859 41 1 0 -5.093322 -0.309570 -3.178864 42 1 0 -3.675415 1.985385 2.323081 43 1 0 3.095856 -1.143149 3.228501 44 1 0 -3.115500 4.364835 -1.054014 45 1 0 5.135494 -1.024551 2.246377 46 1 0 3.117831 -0.065115 -1.422334 47 1 0 7.289730 -0.391459 1.238437 48 1 0 5.291174 0.562184 -2.449891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741152 4.679107 0.000000 4 O 4.531037 4.239654 6.295540 0.000000 5 N 4.975619 3.364842 6.045291 2.987482 0.000000 6 N 2.561240 5.341587 8.682257 3.077902 4.877426 7 N 5.885760 4.489166 6.301565 2.864133 1.349064 8 N 7.045244 4.506623 5.880752 4.817470 2.186414 9 N 9.345176 12.848763 15.737088 9.506101 11.255073 10 C 3.802558 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569863 2.876207 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826786 14 C 3.953181 4.138204 6.363372 2.816328 5.007993 15 C 1.744521 4.162373 7.820907 2.981158 4.309195 16 C 5.225498 1.351396 3.585403 3.725988 3.282359 17 C 6.219731 3.611927 3.610847 2.754461 3.633309 18 C 2.534987 6.261308 9.942826 4.323535 5.697279 19 C 6.536941 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592819 21 C 5.820462 3.388504 5.775631 4.225204 1.341412 22 C 1.715252 6.012491 10.130050 5.046907 5.833387 23 C 7.480775 3.588196 1.340426 4.991879 4.852244 24 C 3.981016 7.642669 11.096970 5.128697 6.702044 25 C 7.009189 4.999580 6.173473 4.079813 2.086778 26 C 4.698377 8.733081 12.401901 6.498222 7.844390 27 C 4.972928 8.058709 11.025198 4.852390 6.794090 28 C 6.073654 10.008232 13.503633 7.428496 8.889366 29 C 6.290335 9.423637 12.245664 6.034912 7.974616 30 C 6.755899 10.316954 13.431638 7.228298 8.946103 31 C 8.189583 11.715887 14.696720 8.467435 10.208057 32 H 2.789336 2.387924 6.069233 3.304451 4.041704 33 H 3.266277 3.868751 7.410754 2.536767 2.078903 34 H 3.217822 2.282791 6.429083 3.350262 2.061184 35 H 4.400577 4.968490 6.901310 2.509483 5.192073 36 H 4.818513 3.951876 5.428565 3.121843 5.134176 37 H 3.891689 4.675444 7.063163 3.837186 5.915727 38 H 5.159572 4.537281 6.319720 0.973349 2.547316 39 H 6.419042 4.489471 4.494647 2.348309 3.909146 40 H 6.954444 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423319 42 H 5.678139 2.970645 5.834072 4.872690 2.128573 43 H 2.451378 6.819463 11.090354 6.079001 6.631211 44 H 7.964985 5.998664 6.591556 4.682996 3.127547 45 H 4.424012 8.706428 12.639576 6.988055 8.073781 46 H 4.904936 7.434786 10.098800 3.924137 6.122175 47 H 6.774502 10.870069 14.500125 8.468466 9.802291 48 H 7.116492 9.901236 12.364634 6.202816 8.290158 6 7 8 9 10 6 N 0.000000 7 N 5.225621 0.000000 8 N 7.050560 2.253753 0.000000 9 N 7.614917 10.961657 13.053388 0.000000 10 C 3.213016 2.969889 4.411980 10.375390 0.000000 11 C 2.488334 4.469042 5.834453 10.047120 1.555562 12 C 3.591857 2.427778 3.601611 10.461401 1.547727 13 C 4.647754 3.294026 4.151075 11.798181 1.531823 14 C 2.992565 5.403210 6.895974 10.063240 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082820 4.243682 12.912059 2.561590 17 C 5.450031 3.618737 4.525157 12.160170 2.551340 18 C 1.380664 6.099185 7.854020 6.862616 4.405224 19 C 6.840254 4.972891 4.702949 14.201796 3.854640 20 C 6.787295 4.587618 4.959591 13.510380 3.842477 21 C 6.102285 2.198889 1.322884 12.519918 3.526186 22 C 2.315815 6.493647 7.949216 7.761745 4.760266 23 C 7.360933 5.157851 5.022045 14.446036 4.320756 24 C 2.460670 6.876056 8.792989 5.387731 5.527262 25 C 6.533001 1.321992 1.355537 12.114288 4.072711 26 C 3.739888 8.073932 9.903720 4.831544 6.815690 27 C 2.842165 6.700558 8.798360 4.832249 5.589734 28 C 4.878115 8.966666 10.885100 3.509109 7.921709 29 C 4.226461 7.748144 9.886526 3.508771 6.890829 30 C 5.071104 8.820013 10.876320 2.595985 7.953024 31 C 6.475042 9.979707 12.061777 1.158054 9.283231 32 H 3.328726 4.933640 5.913544 10.941380 2.140798 33 H 3.036076 2.721163 4.204820 9.490989 2.159728 34 H 3.997843 3.302552 3.914442 11.069087 2.200615 35 H 2.752183 5.337382 7.093708 9.272766 2.810000 36 H 4.032611 5.492251 6.787103 11.025760 2.769229 37 H 3.215119 6.409206 7.848723 10.085251 3.494362 38 H 3.798608 2.054949 4.152478 9.742893 1.936758 39 H 5.212534 3.575639 4.906681 11.446105 2.725144 40 H 7.583317 5.776817 5.185209 15.052503 4.715148 41 H 7.523227 5.201952 5.603928 13.908998 4.717967 42 H 6.402004 3.226326 2.155210 13.075766 3.916647 43 H 3.358726 7.324272 8.676909 7.724880 5.770726 44 H 7.266048 2.101914 2.151016 12.363388 4.910841 45 H 4.092521 8.464604 10.136522 5.635982 7.100452 46 H 2.469933 5.935509 8.095172 5.651433 4.806777 47 H 5.842847 9.923475 11.779778 3.488965 8.902720 48 H 4.861745 7.896826 10.098066 3.487767 7.225408 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059712 0.000000 15 C 1.507547 2.889626 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840431 4.494161 17 C 3.548721 3.660775 1.395492 3.583430 4.888812 18 C 3.670999 4.425493 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829520 20 C 4.723228 4.816231 2.436807 4.643018 6.145021 21 C 4.797927 2.527923 3.431179 6.002911 5.394143 22 C 3.914102 4.506452 6.162371 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161711 6.512798 24 C 4.940130 5.573224 7.019832 5.312447 3.585360 25 C 5.598244 3.473894 4.010407 6.515989 6.180259 26 C 6.159325 6.718541 8.317242 6.569408 4.720260 27 C 5.225437 5.825477 7.025055 5.364888 4.127872 28 C 7.354485 7.858205 9.422651 7.643695 5.971464 29 C 6.588828 7.107241 8.299313 6.631945 5.513515 30 C 7.537653 8.026569 9.413854 7.669600 6.301485 31 C 8.921572 9.364568 10.722445 8.981611 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642579 34 H 2.721694 1.089874 2.897555 4.203640 3.033775 35 H 2.160619 4.172501 3.509753 1.090490 2.738069 36 H 2.170086 4.239837 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766532 3.750314 39 H 3.735347 3.917146 2.133605 3.577870 4.908520 40 H 5.159344 5.044443 3.426075 5.645408 6.479982 41 H 5.604231 5.735566 3.423561 5.339522 6.999166 42 H 4.942068 2.860788 3.752213 6.229839 5.529017 43 H 4.948849 5.364157 7.159071 5.825737 3.494276 44 H 6.457698 4.456991 4.797618 7.243172 7.037809 45 H 6.334157 6.888493 8.583721 6.863457 4.839117 46 H 4.581201 5.216554 6.173965 4.623378 3.728222 47 H 8.291626 8.766152 10.410433 8.612441 6.866410 48 H 7.060606 7.544456 8.550619 6.972578 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767542 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402350 4.185106 6.870462 4.129384 4.804884 22 C 6.652443 7.247173 1.368380 8.008080 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745841 1.475048 9.258358 9.117001 25 C 4.534502 4.153214 7.384870 5.130988 4.785574 26 C 9.126022 9.106639 2.508038 10.487483 10.473718 27 C 8.099620 7.516349 2.484433 9.395693 8.888633 28 C 10.322054 10.101084 3.778904 11.674912 11.479507 29 C 9.423133 8.687902 3.763851 10.700842 10.047470 30 C 10.454443 9.913563 4.266655 11.771161 11.286222 31 C 11.808447 11.139272 5.704570 13.109707 12.500547 32 H 2.766010 3.846957 4.314983 3.986053 4.811899 33 H 4.123140 4.470986 3.660358 5.449164 5.722578 34 H 2.941983 4.210032 4.681540 4.229803 5.209819 35 H 4.551006 3.774223 4.071748 5.567079 4.933140 36 H 3.380589 2.959061 5.335421 4.155650 3.803340 37 H 4.574050 4.589828 4.289932 5.531757 5.540670 38 H 3.962582 2.851111 4.918157 5.012434 4.165157 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335830 4.693598 7.095671 3.997777 5.204835 43 H 7.568029 8.282264 2.213721 8.915170 9.545097 44 H 5.408743 4.672486 8.125402 5.877650 5.188100 45 H 9.249412 9.498270 2.735432 10.614256 10.840254 46 H 7.331020 6.551324 2.673530 8.582149 7.912590 47 H 11.258033 11.134460 4.655150 12.619842 12.511579 48 H 9.762341 8.771808 4.633909 10.984347 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756487 8.826321 0.000000 24 C 7.935172 2.536642 9.768461 0.000000 25 C 2.091578 7.702571 5.217708 8.163410 0.000000 26 C 9.018950 3.022462 11.072258 1.401382 9.328787 27 C 8.101112 3.766793 9.714268 1.400870 7.981300 28 C 10.095390 4.404269 12.175057 2.421977 10.203088 29 C 9.282001 4.948106 10.949106 2.422059 8.982845 30 C 10.213314 5.202950 12.118633 2.791746 10.045062 31 C 11.475715 6.616685 13.395649 4.229677 11.164094 32 H 4.769704 4.230426 4.838897 5.697233 5.924831 33 H 3.245652 3.817522 6.102002 4.693250 3.888716 34 H 2.642699 4.445459 5.187963 5.972829 4.134719 35 H 6.321396 4.870228 5.693616 4.863816 6.510947 36 H 5.984404 5.798426 4.302194 6.375511 6.461834 37 H 6.875091 4.677661 5.930529 5.330748 7.535811 38 H 3.770804 5.622416 5.056710 5.623462 3.250874 39 H 4.680250 7.217227 3.372224 7.354263 4.237613 40 H 4.581649 8.524818 2.163075 9.987063 5.829761 41 H 5.641577 9.388894 2.141564 9.781133 5.299662 42 H 1.081186 6.862530 4.882255 8.274444 3.152496 43 H 7.558053 1.079927 9.796974 2.941673 8.488656 44 H 3.135929 8.551843 5.751157 8.775384 1.080509 45 H 9.163383 2.726811 11.317340 2.162018 9.695119 46 H 7.455841 4.031225 8.803509 2.146726 7.219657 47 H 10.969769 5.068016 13.169676 3.406306 11.139789 48 H 9.611263 5.890361 11.100870 3.406729 9.087146 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805464 6.152686 8.075678 7.531707 8.391817 33 H 5.793267 4.972686 6.892837 6.217042 7.073927 34 H 7.003612 6.440595 8.236070 7.761903 8.569078 35 H 6.184225 4.662868 7.124714 5.846246 6.978731 36 H 7.651224 6.349740 8.708953 7.585326 8.679112 37 H 6.461397 5.534633 7.555056 6.775392 7.690702 38 H 6.962326 5.267838 7.825233 6.357863 7.561288 39 H 8.745062 6.945651 9.631578 8.025275 9.311014 40 H 11.157978 10.231103 12.393771 11.563087 12.578292 41 H 11.162398 9.422334 12.094474 10.502120 11.793595 42 H 9.288466 8.601712 10.444508 9.837279 10.692721 43 H 2.915980 4.304282 4.246653 5.302435 5.276818 44 H 9.947483 8.449283 10.720977 9.341892 10.443026 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399587 3.328944 0.000000 34 H 9.947787 2.561957 1.782522 0.000000 35 H 8.227313 3.061646 4.270103 4.699877 0.000000 36 H 9.963706 2.502275 4.748158 4.521660 1.777465 37 H 9.003303 2.488040 4.909276 4.831443 1.774747 38 H 8.741804 4.038729 2.568322 3.507204 3.450933 39 H 10.468006 4.301446 4.513824 4.670691 3.444677 40 H 13.943331 4.520773 6.127507 4.696193 6.453148 41 H 12.943794 5.786137 6.577153 6.217228 5.484382 42 H 12.001811 4.678406 3.636344 2.534594 6.707242 43 H 6.618867 5.166484 4.632385 5.207299 5.932827 44 H 11.473960 6.864976 4.778355 5.186518 7.124874 45 H 4.587331 6.825709 5.997507 7.007491 6.639637 46 H 4.600626 5.592881 4.469299 5.940819 3.822503 47 H 2.674412 8.950986 7.787413 9.076056 8.139428 48 H 2.673186 8.068172 6.702811 8.301828 6.074615 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096279 4.633119 2.389500 0.000000 40 H 4.974721 6.200475 5.988230 4.955803 0.000000 41 H 4.460773 6.230384 4.724365 2.501723 4.297704 42 H 6.205035 6.991429 4.582134 5.346078 4.212818 43 H 6.842647 5.654767 6.600759 8.272186 9.365786 44 H 7.148664 8.296917 3.767893 4.598416 6.605086 45 H 7.950904 6.661128 7.482266 9.248854 11.196938 46 H 5.533752 4.945383 4.346686 5.923817 9.469183 47 H 9.689195 8.460559 8.859442 10.691160 13.301582 48 H 7.840866 7.199131 6.450470 8.003920 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127697 0.000000 43 H 10.431290 7.513829 0.000000 44 H 5.502438 4.168940 9.341241 0.000000 45 H 11.600565 9.311161 2.266882 10.393121 0.000000 46 H 8.400487 8.023770 4.774192 7.656014 4.295453 47 H 13.147593 11.272101 4.702549 11.668182 2.461195 48 H 10.446488 10.257022 6.322319 9.331710 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307143747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000798 -0.000003111 -0.000002048 2 9 0.000000504 -0.000002407 -0.000000150 3 9 -0.000000332 0.000001264 0.000000651 4 8 -0.000000338 0.000001423 0.000000693 5 7 0.000000069 -0.000001118 0.000003129 6 7 0.000000018 -0.000000218 -0.000001577 7 7 -0.000000329 0.000000203 0.000004042 8 7 -0.000000134 -0.000001228 0.000005309 9 7 -0.000000472 0.000002737 -0.000001162 10 6 -0.000000048 -0.000000009 0.000000289 11 6 0.000000220 -0.000000458 -0.000001535 12 6 0.000000191 -0.000001394 0.000001492 13 6 -0.000000125 0.000000340 0.000000370 14 6 -0.000000044 0.000001033 -0.000002731 15 6 0.000000276 -0.000001099 -0.000001678 16 6 0.000000221 -0.000000866 0.000000143 17 6 -0.000000407 0.000001928 0.000000746 18 6 0.000000368 -0.000001128 -0.000001676 19 6 0.000000130 -0.000000610 0.000000287 20 6 -0.000000515 0.000002261 0.000000766 21 6 0.000000248 -0.000002045 0.000003913 22 6 0.000000686 -0.000002787 -0.000001877 23 6 -0.000000246 0.000000987 0.000000574 24 6 0.000000173 -0.000000298 -0.000001608 25 6 -0.000000311 0.000000116 0.000005242 26 6 0.000000441 -0.000001130 -0.000002010 27 6 -0.000000171 0.000001363 -0.000001141 28 6 0.000000214 -0.000000316 -0.000002046 29 6 -0.000000254 0.000002121 -0.000000907 30 6 -0.000000131 0.000001279 -0.000001383 31 6 -0.000000574 0.000002049 -0.000001161 32 1 0.000000433 -0.000001422 -0.000001930 33 1 0.000000181 -0.000001432 0.000001592 34 1 0.000000486 -0.000002577 0.000001028 35 1 -0.000000274 0.000001999 -0.000002404 36 1 -0.000000138 0.000001478 -0.000002687 37 1 0.000000109 0.000000661 -0.000004028 38 1 -0.000000428 0.000001537 0.000001867 39 1 -0.000000664 0.000002905 0.000000842 40 1 0.000000320 -0.000001602 0.000000100 41 1 -0.000000791 0.000003480 0.000001015 42 1 0.000000440 -0.000003138 0.000003469 43 1 0.000000918 -0.000003741 -0.000002071 44 1 -0.000000610 0.000001043 0.000006229 45 1 0.000000642 -0.000002395 -0.000002439 46 1 -0.000000382 0.000001960 -0.000000774 47 1 0.000000313 -0.000001001 -0.000002235 48 1 -0.000000682 0.000003365 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000033 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 6.37D-12 DEPred=-9.66D-12 R=-6.59D-01 Trust test=-6.59D-01 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.49100852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.85822 0.14178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 -0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 -0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.645522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550216 2.613110 2 9 0 -3.555639 -0.925045 1.740162 3 9 0 -6.938566 -0.986906 -1.491868 4 8 0 -0.783425 0.307276 -1.221405 5 7 0 -2.204356 2.004703 0.784774 6 7 0 1.569344 -1.036719 0.238609 7 7 0 -1.995105 2.742737 -0.324954 8 7 0 -3.830426 3.466177 0.764834 9 7 0 8.697227 0.779568 -1.731502 10 6 0 -1.506736 -0.179291 -0.116403 11 6 0 -0.867493 -1.537579 0.291264 12 6 0 -1.388220 0.834176 1.047341 13 6 0 -2.976245 -0.397453 -0.489806 14 6 0 -0.783596 -2.491037 -0.903350 15 6 0 0.498883 -1.349170 0.899719 16 6 0 -3.934663 -0.764739 0.452951 17 6 0 -3.420153 -0.237144 -1.803063 18 6 0 2.669324 -0.932462 1.066502 19 6 0 -5.270033 -0.968938 0.152494 20 6 0 -4.751855 -0.433000 -2.158329 21 6 0 -3.307302 2.438474 1.413056 22 6 0 2.416521 -1.173441 2.389561 23 6 0 -5.651663 -0.795633 -1.169320 24 6 0 3.974133 -0.574149 0.479261 25 6 0 -2.994023 3.608051 -0.292419 26 6 0 5.158282 -0.666282 1.223019 27 6 0 4.034625 -0.132276 -0.848717 28 6 0 6.375591 -0.316968 0.660454 29 6 0 5.247473 0.218049 -1.422685 30 6 0 6.421309 0.127362 -0.666627 31 6 0 7.681999 0.488615 -1.256374 32 1 0 -1.519271 -1.969128 1.058049 33 1 0 -0.343971 1.144549 1.132537 34 1 0 -1.719492 0.407373 1.993874 35 1 0 -0.125532 -2.073279 -1.665977 36 1 0 -1.773747 -2.651112 -1.336009 37 1 0 -0.383477 -3.455179 -0.582674 38 1 0 -1.026873 1.242017 -1.341412 39 1 0 -2.694948 0.040087 -2.559032 40 1 0 -5.980307 -1.249786 0.919850 41 1 0 -5.093314 -0.309572 -3.178869 42 1 0 -3.675430 1.985376 2.323082 43 1 0 3.095860 -1.143140 3.228502 44 1 0 -3.115517 4.364834 -1.054008 45 1 0 5.135497 -1.024553 2.246375 46 1 0 3.117835 -0.065114 -1.422335 47 1 0 7.289734 -0.391470 1.238432 48 1 0 5.291179 0.562176 -2.449895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531034 4.239654 6.295540 0.000000 5 N 4.975618 3.364840 6.045292 2.987483 0.000000 6 N 2.561240 5.341590 8.682256 3.077902 4.877433 7 N 5.885757 4.489163 6.301565 2.864134 1.349064 8 N 7.045243 4.506617 5.880747 4.817469 2.186414 9 N 9.345176 12.848770 15.737087 9.506105 11.255093 10 C 3.802557 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351436 2.387200 3.818182 12 C 3.569862 2.876206 6.369479 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826785 14 C 3.953182 4.138201 6.363366 2.816330 5.007993 15 C 1.744521 4.162376 7.820906 2.981156 4.309196 16 C 5.225501 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611926 3.610847 2.754461 3.633310 18 C 2.534987 6.261313 9.942826 4.323534 5.697286 19 C 6.536944 2.337042 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592820 21 C 5.820461 3.388499 5.775629 4.225203 1.341412 22 C 1.715252 6.012497 10.130052 5.046905 5.833391 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642674 11.096970 5.128697 6.702055 25 C 7.009187 4.999575 6.173469 4.079813 2.086778 26 C 4.698377 8.733087 12.401901 6.498223 7.844403 27 C 4.972928 8.058715 11.025197 4.852392 6.794104 28 C 6.073654 10.008239 13.503632 7.428498 8.889381 29 C 6.290335 9.423643 12.245663 6.034916 7.974632 30 C 6.755899 10.316961 13.431637 7.228301 8.946120 31 C 8.189582 11.715893 14.696719 8.467438 10.208076 32 H 2.789337 2.387924 6.069234 3.304451 4.041702 33 H 3.266275 3.868751 7.410754 2.536766 2.078903 34 H 3.217821 2.282792 6.429086 3.350262 2.061184 35 H 4.400579 4.968487 6.901301 2.509484 5.192073 36 H 4.818513 3.951870 5.428557 3.121848 5.134175 37 H 3.891690 4.675442 7.063158 3.837187 5.915727 38 H 5.159569 4.537281 6.319720 0.973349 2.547317 39 H 6.419041 4.489471 4.494647 2.348309 3.909147 40 H 6.954448 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423321 42 H 5.678139 2.970639 5.834069 4.872689 2.128573 43 H 2.451378 6.819469 11.090357 6.078999 6.631215 44 H 7.964983 5.998659 6.591551 4.682996 3.127547 45 H 4.424012 8.706434 12.639576 6.988055 8.073792 46 H 4.904936 7.434791 10.098799 3.924140 6.122188 47 H 6.774502 10.870076 14.500125 8.468468 9.802306 48 H 7.116493 9.901242 12.364632 6.202820 8.290176 6 7 8 9 10 6 N 0.000000 7 N 5.225628 0.000000 8 N 7.050567 2.253753 0.000000 9 N 7.614917 10.961679 13.053415 0.000000 10 C 3.213018 2.969889 4.411977 10.375395 0.000000 11 C 2.488334 4.469043 5.834451 10.047120 1.555562 12 C 3.591863 2.427778 3.601611 10.461415 1.547728 13 C 4.647755 3.294025 4.151070 11.798184 1.531822 14 C 2.992563 5.403211 6.895970 10.063235 2.546839 15 C 1.296372 4.946059 6.476779 8.869482 2.534488 16 C 5.514890 4.082819 4.243676 12.912063 2.561590 17 C 5.450029 3.618737 4.525153 12.160170 2.551340 18 C 1.380664 6.099192 7.854029 6.862615 4.405226 19 C 6.840254 4.972890 4.702943 14.201798 3.854640 20 C 6.787293 4.587618 4.959586 13.510379 3.842477 21 C 6.102292 2.198889 1.322884 12.519942 3.526184 22 C 2.315815 6.493650 7.949222 7.761744 4.760267 23 C 7.360932 5.157851 5.022039 14.446036 4.320756 24 C 2.460670 6.876067 8.793004 5.387731 5.527265 25 C 6.533008 1.321992 1.355537 12.114314 4.072709 26 C 3.739888 8.073944 9.903737 4.831544 6.815693 27 C 2.842166 6.700573 8.798376 4.832249 5.589738 28 C 4.878115 8.966681 10.885120 3.509109 7.921713 29 C 4.226461 7.748161 9.886547 3.508771 6.890834 30 C 5.071104 8.820031 10.876342 2.595985 7.953029 31 C 6.475042 9.979727 12.061802 1.158054 9.283236 32 H 3.328726 4.933639 5.913540 10.941379 2.140798 33 H 3.036084 2.721163 4.204822 9.491007 2.159727 34 H 3.997849 3.302552 3.914442 11.069101 2.200615 35 H 2.752183 5.337383 7.093705 9.272762 2.809999 36 H 4.032610 5.492253 6.787097 11.025756 2.769230 37 H 3.215115 6.409207 7.848720 10.085241 3.494362 38 H 3.798610 2.054951 4.152478 9.742903 1.936758 39 H 5.212532 3.575640 4.906678 11.446104 2.725144 40 H 7.583318 5.776816 5.185202 15.052507 4.715148 41 H 7.523224 5.201953 5.603924 13.908994 4.717967 42 H 6.402010 3.226326 2.155210 13.075790 3.916644 43 H 3.358726 7.324276 8.676917 7.724880 5.770726 44 H 7.266054 2.101914 2.151016 12.363416 4.910840 45 H 4.092521 8.464615 10.136537 5.635981 7.100454 46 H 2.469934 5.935523 8.095186 5.651433 4.806781 47 H 5.842847 9.923491 11.779800 3.488964 8.902724 48 H 4.861746 7.896845 10.098088 3.487767 7.225414 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548720 3.660776 1.395492 3.583427 4.888811 18 C 3.670999 4.425500 5.880542 4.269910 2.216366 19 C 4.441280 4.372692 2.449614 4.853834 5.829520 20 C 4.723227 4.816232 2.436807 4.643013 6.145020 21 C 4.797925 2.527923 3.431175 6.002908 5.394145 22 C 3.914102 4.506455 6.162372 4.777036 2.434717 23 C 5.056884 5.074131 2.788933 5.161706 6.512798 24 C 4.940130 5.573233 7.019834 5.312444 3.585360 25 C 5.598243 3.473894 4.010404 6.515988 6.180260 26 C 6.159325 6.718551 8.317244 6.569405 4.720260 27 C 5.225437 5.825488 7.025057 5.364885 4.127873 28 C 7.354485 7.858217 9.422654 7.643691 5.971464 29 C 6.588828 7.107254 8.299316 6.631942 5.513515 30 C 7.537653 8.026582 9.413857 7.669596 6.301485 31 C 8.921572 9.364581 10.722448 8.981606 7.721616 32 H 1.094993 2.806386 2.643632 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189938 2.642582 34 H 2.721694 1.089874 2.897557 4.203639 3.033777 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766533 3.750313 39 H 3.735347 3.917147 2.133605 3.577868 4.908518 40 H 5.159343 5.044444 3.426075 5.645402 6.479983 41 H 5.604230 5.735567 3.423561 5.339517 6.999165 42 H 4.942065 2.860787 3.752209 6.229835 5.529018 43 H 4.948849 5.364160 7.159072 5.825736 3.494277 44 H 6.457697 4.456991 4.797614 7.243170 7.037810 45 H 6.334157 6.888501 8.583723 6.863455 4.839117 46 H 4.581202 5.216565 6.173966 4.623376 3.728223 47 H 8.291625 8.766163 10.410435 8.612437 6.866410 48 H 7.060606 7.544469 8.550621 6.972575 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767541 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402346 4.185104 6.870471 4.129380 4.804882 22 C 6.652446 7.247173 1.368380 8.008083 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745840 1.475048 9.258361 9.117000 25 C 4.534498 4.153211 7.384878 5.130984 4.785571 26 C 9.126025 9.106639 2.508039 10.487486 10.473717 27 C 8.099624 7.516348 2.484433 9.395695 8.888631 28 C 10.322058 10.101083 3.778904 11.674915 11.479506 29 C 9.423137 8.687901 3.763851 10.700844 10.047468 30 C 10.454446 9.913562 4.266655 11.771164 11.286221 31 C 11.808451 11.139271 5.704570 13.109710 12.500545 32 H 2.766011 3.846958 4.314983 3.986053 4.811900 33 H 4.123140 4.470986 3.660367 5.449164 5.722578 34 H 2.941984 4.210033 4.681547 4.229805 5.209822 35 H 4.551001 3.774216 4.071748 5.567072 4.933132 36 H 3.380583 2.959059 5.335420 4.155642 3.803335 37 H 4.574047 4.589825 4.289928 5.531753 5.540666 38 H 3.962582 2.851110 4.918158 5.012433 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335825 4.693596 7.095680 3.997772 5.204833 43 H 7.568033 8.282264 2.213721 8.915174 9.545097 44 H 5.408738 4.672482 8.125410 5.877645 5.188096 45 H 9.249415 9.498269 2.735432 10.614259 10.840254 46 H 7.331023 6.551322 2.673530 8.582150 7.912588 47 H 11.258038 11.134460 4.655150 12.619845 12.511578 48 H 9.762345 8.771807 4.633909 10.984349 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838249 0.000000 23 C 4.756484 8.826322 0.000000 24 C 7.935185 2.536642 9.768461 0.000000 25 C 2.091578 7.702575 5.217704 8.163424 0.000000 26 C 9.018965 3.022463 11.072259 1.401382 9.328802 27 C 8.101127 3.766793 9.714268 1.400870 7.981316 28 C 10.095409 4.404269 12.175057 2.421977 10.203107 29 C 9.282020 4.948106 10.949105 2.422059 8.982865 30 C 10.213334 5.202951 12.118633 2.791746 10.045083 31 C 11.475737 6.616685 13.395648 4.229676 11.164118 32 H 4.769700 4.230426 4.838897 5.697232 5.924828 33 H 3.245653 3.817526 6.102003 4.693263 3.888716 34 H 2.642699 4.445464 5.187966 5.972839 4.134719 35 H 6.321394 4.870229 5.693607 4.863815 6.510946 36 H 5.984399 5.798425 4.302187 6.375509 6.461832 37 H 6.875088 4.677659 5.930524 5.330742 7.535809 38 H 3.770804 5.622416 5.056710 5.623466 3.250875 39 H 4.680248 7.217225 3.372224 7.354261 4.237611 40 H 4.581644 8.524823 2.163075 9.987066 5.829757 41 H 5.641575 9.388892 2.141564 9.781130 5.299659 42 H 1.081186 6.862537 4.882252 8.274458 3.152496 43 H 7.558061 1.079927 9.796977 2.941673 8.488661 44 H 3.135929 8.551848 5.751152 8.775397 1.080509 45 H 9.163396 2.726811 11.317341 2.162018 9.695132 46 H 7.455855 4.031225 8.803508 2.146726 7.219671 47 H 10.969788 5.068016 13.169676 3.406306 11.139808 48 H 9.611283 5.890362 11.100869 3.406729 9.087168 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805464 6.152686 8.075677 7.531707 8.391817 33 H 5.793279 4.972701 6.892852 6.217058 7.073943 34 H 7.003622 6.440606 8.236082 7.761914 8.569090 35 H 6.184224 4.662866 7.124712 5.846244 6.978728 36 H 7.651222 6.349738 8.708950 7.585324 8.679109 37 H 6.461390 5.534627 7.555047 6.775384 7.690693 38 H 6.962330 5.267844 7.825239 6.357871 7.561296 39 H 8.745060 6.945649 9.631576 8.025273 9.311012 40 H 11.157981 10.231106 12.393774 11.563090 12.578295 41 H 11.162395 9.422330 12.094471 10.502116 11.793591 42 H 9.288481 8.601727 10.444526 9.837297 10.692740 43 H 2.915980 4.304282 4.246653 5.302435 5.276819 44 H 9.947498 8.449300 10.720996 9.341913 10.443049 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399603 3.328943 0.000000 34 H 9.947800 2.561955 1.782522 0.000000 35 H 8.227309 3.061646 4.270107 4.699878 0.000000 36 H 9.963702 2.502274 4.748159 4.521658 1.777465 37 H 9.003293 2.488041 4.909277 4.831443 1.774747 38 H 8.741812 4.038728 2.568322 3.507205 3.450934 39 H 10.468004 4.301447 4.513824 4.670692 3.444672 40 H 13.943335 4.520774 6.127508 4.696195 6.453141 41 H 12.943790 5.786138 6.577153 6.217230 5.484374 42 H 12.001832 4.678401 3.636345 2.534594 6.707239 43 H 6.618868 5.166484 4.632389 5.207303 5.932828 44 H 11.473986 6.864974 4.778355 5.186518 7.124873 45 H 4.587330 6.825708 5.997517 7.007499 6.639636 46 H 4.600625 5.592882 4.469312 5.940829 3.822501 47 H 2.674411 8.950985 7.787428 9.076068 8.139426 48 H 2.673186 8.068172 6.702827 8.301840 6.074612 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801384 0.000000 39 H 3.096280 4.633118 2.389500 0.000000 40 H 4.974712 6.200471 5.988230 4.955803 0.000000 41 H 4.460769 6.230380 4.724364 2.501723 4.297704 42 H 6.205028 6.991424 4.582135 5.346077 4.212813 43 H 6.842647 5.654765 6.600758 8.272184 9.365792 44 H 7.148662 8.296915 3.767894 4.598414 6.605081 45 H 7.950901 6.661122 7.482270 9.248853 11.196942 46 H 5.533752 4.945377 4.346693 5.923815 9.469185 47 H 9.689191 8.460551 8.859448 10.691158 13.301586 48 H 7.840863 7.199123 6.450480 8.003918 11.903142 41 42 43 44 45 41 H 0.000000 42 H 6.127695 0.000000 43 H 10.431290 7.513838 0.000000 44 H 5.502435 4.168940 9.341246 0.000000 45 H 11.600562 9.311176 2.266883 10.393135 0.000000 46 H 8.400484 8.023783 4.774192 7.656028 4.295454 47 H 13.147590 11.272120 4.702550 11.668203 2.461195 48 H 10.446484 10.257040 6.322320 9.331733 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305277041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3322 3003. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2631 2174. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000782 -0.000003203 -0.000001970 2 9 0.000000505 -0.000002422 -0.000000112 3 9 -0.000000311 0.000001315 0.000000685 4 8 -0.000000375 0.000001396 0.000000675 5 7 -0.000000076 -0.000001179 0.000003097 6 7 0.000000209 -0.000000200 -0.000001588 7 7 -0.000000282 0.000000123 0.000003837 8 7 0.000000015 -0.000001227 0.000005369 9 7 -0.000000454 0.000002819 -0.000001175 10 6 0.000000033 -0.000000004 0.000000285 11 6 0.000000138 -0.000000425 -0.000001552 12 6 0.000000201 -0.000001387 0.000001442 13 6 -0.000000120 0.000000366 0.000000362 14 6 -0.000000040 0.000001003 -0.000002762 15 6 0.000000327 -0.000001091 -0.000001657 16 6 0.000000156 -0.000000865 0.000000184 17 6 -0.000000452 0.000001913 0.000000676 18 6 0.000000283 -0.000001114 -0.000001717 19 6 0.000000099 -0.000000588 0.000000249 20 6 -0.000000507 0.000002266 0.000000802 21 6 0.000000202 -0.000001978 0.000003986 22 6 0.000000712 -0.000002766 -0.000001923 23 6 -0.000000233 0.000000964 0.000000566 24 6 0.000000137 -0.000000325 -0.000001631 25 6 -0.000000377 0.000000154 0.000005335 26 6 0.000000398 -0.000001144 -0.000001992 27 6 -0.000000217 0.000001306 -0.000001113 28 6 0.000000211 -0.000000284 -0.000002009 29 6 -0.000000257 0.000002102 -0.000000881 30 6 -0.000000075 0.000001329 -0.000001439 31 6 -0.000000588 0.000001981 -0.000001136 32 1 0.000000428 -0.000001438 -0.000001923 33 1 0.000000216 -0.000001433 0.000001605 34 1 0.000000467 -0.000002595 0.000001023 35 1 -0.000000265 0.000002009 -0.000002388 36 1 -0.000000129 0.000001479 -0.000002679 37 1 0.000000112 0.000000663 -0.000004016 38 1 -0.000000430 0.000001555 0.000001896 39 1 -0.000000640 0.000002891 0.000000846 40 1 0.000000329 -0.000001584 0.000000101 41 1 -0.000000792 0.000003484 0.000001024 42 1 0.000000447 -0.000003116 0.000003459 43 1 0.000000901 -0.000003721 -0.000002093 44 1 -0.000000583 0.000001026 0.000006229 45 1 0.000000633 -0.000002378 -0.000002454 46 1 -0.000000370 0.000001932 -0.000000764 47 1 0.000000320 -0.000000970 -0.000002221 48 1 -0.000000687 0.000003362 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001715 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 0.000000064 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -5.73D-11 DEPred=-1.65D-12 R= 3.48D+01 Trust test= 3.48D+01 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-9.05161064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 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-0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.240843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758150 -1.550258 2.613095 2 9 0 -3.555628 -0.925041 1.740169 3 9 0 -6.938589 -0.986872 -1.491827 4 8 0 -0.783432 0.307245 -1.221431 5 7 0 -2.204326 2.004693 0.784752 6 7 0 1.569337 -1.036738 0.238601 7 7 0 -1.995082 2.742716 -0.324983 8 7 0 -3.830358 3.466209 0.764844 9 7 0 8.697208 0.779643 -1.731468 10 6 0 -1.506736 -0.179312 -0.116420 11 6 0 -0.867499 -1.537603 0.291247 12 6 0 -1.388201 0.834159 1.047318 13 6 0 -2.976250 -0.397462 -0.489807 14 6 0 -0.783602 -2.491060 -0.903368 15 6 0 0.498876 -1.349199 0.899706 16 6 0 -3.934663 -0.764735 0.452961 17 6 0 -3.420170 -0.237154 -1.803061 18 6 0 2.669314 -0.932481 1.066498 19 6 0 -5.270038 -0.968919 0.152518 20 6 0 -4.751878 -0.432995 -2.158313 21 6 0 -3.307245 2.438496 1.413060 22 6 0 2.416509 -1.173473 2.389555 23 6 0 -5.651680 -0.795614 -1.169294 24 6 0 3.974122 -0.574151 0.479265 25 6 0 -2.993977 3.608056 -0.292429 26 6 0 5.158266 -0.666257 1.223033 27 6 0 4.034617 -0.132288 -0.848716 28 6 0 6.375573 -0.316923 0.660476 29 6 0 5.247464 0.218055 -1.422676 30 6 0 6.421294 0.127397 -0.666608 31 6 0 7.681982 0.488672 -1.256346 32 1 0 -1.519281 -1.969151 1.058030 33 1 0 -0.343948 1.144520 1.132507 34 1 0 -1.719471 0.407362 1.993854 35 1 0 -0.125530 -2.073306 -1.665990 36 1 0 -1.773752 -2.651126 -1.336035 37 1 0 -0.383494 -3.455206 -0.582691 38 1 0 -1.026871 1.241987 -1.341439 39 1 0 -2.694969 0.040068 -2.559038 40 1 0 -5.980308 -1.249756 0.919882 41 1 0 -5.093345 -0.309566 -3.178850 42 1 0 -3.675363 1.985414 2.323097 43 1 0 3.095845 -1.143174 3.228498 44 1 0 -3.115469 4.364837 -1.054021 45 1 0 5.135480 -1.024517 2.246393 46 1 0 3.117830 -0.065148 -1.422343 47 1 0 7.289713 -0.391401 1.238463 48 1 0 5.291171 0.562174 -2.449889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445400 0.000000 3 F 8.741143 4.679107 0.000000 4 O 4.531047 4.239655 6.295539 0.000000 5 N 4.975619 3.364845 6.045289 2.987481 0.000000 6 N 2.561240 5.341578 8.682262 3.077906 4.877409 7 N 5.885764 4.489165 6.301557 2.864129 1.349064 8 N 7.045238 4.506640 5.880782 4.817479 2.186413 9 N 9.345176 12.848744 15.737095 9.506095 11.255024 10 C 3.802559 2.863738 5.661177 1.407464 2.463457 11 C 2.834409 3.114586 6.351440 2.387201 3.818183 12 C 3.569864 2.876207 6.369475 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826786 14 C 3.953179 4.138216 6.363390 2.816322 5.007994 15 C 1.744520 4.162366 7.820907 2.981164 4.309189 16 C 5.225488 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611927 3.610847 2.754460 3.633309 18 C 2.534987 6.261294 9.942826 4.323540 5.697258 19 C 6.536930 2.337041 2.342702 4.862712 4.317486 20 C 7.373942 4.107466 2.352166 4.144185 4.592818 21 C 5.820454 3.388521 5.775654 4.225211 1.341412 22 C 1.715253 6.012474 10.130045 5.046916 5.833373 23 C 7.480767 3.588196 1.340426 4.991878 4.852243 24 C 3.981017 7.642653 11.096973 5.128699 6.702014 25 C 7.009189 4.999587 6.173482 4.079817 2.086777 26 C 4.698378 8.733061 12.401902 6.498222 7.844350 27 C 4.972928 8.058698 11.025206 4.852392 6.794065 28 C 6.073655 10.008212 13.503635 7.428494 8.889321 29 C 6.290335 9.423624 12.245673 6.034912 7.974584 30 C 6.755900 10.316937 13.431644 7.228296 8.946061 31 C 8.189582 11.715868 14.696727 8.467430 10.208011 32 H 2.789335 2.387927 6.069230 3.304451 4.041709 33 H 3.266281 3.868750 7.410752 2.536769 2.078903 34 H 3.217817 2.282789 6.429079 3.350261 2.061184 35 H 4.400573 4.968501 6.901337 2.509480 5.192072 36 H 4.818513 3.951896 5.428587 3.121830 5.134178 37 H 3.891687 4.675452 7.063178 3.837183 5.915727 38 H 5.159581 4.537282 6.319718 0.973349 2.547314 39 H 6.419044 4.489470 4.494648 2.348307 3.909145 40 H 6.954430 2.580190 2.608400 5.832409 4.986756 41 H 8.326220 5.190388 2.590311 4.773604 5.423318 42 H 5.678126 2.970671 5.834105 4.872699 2.128573 43 H 2.451378 6.819443 11.090345 6.079011 6.631197 44 H 7.964987 5.998670 6.591563 4.682999 3.127547 45 H 4.424013 8.706407 12.639575 6.988055 8.073739 46 H 4.904936 7.434779 10.098811 3.924142 6.122161 47 H 6.774502 10.870047 14.500126 8.468463 9.802240 48 H 7.116493 9.901225 12.364646 6.202814 8.290130 6 7 8 9 10 6 N 0.000000 7 N 5.225609 0.000000 8 N 7.050544 2.253753 0.000000 9 N 7.614917 10.961612 13.053319 0.000000 10 C 3.213012 2.969887 4.411991 10.375377 0.000000 11 C 2.488334 4.469040 5.834463 10.047121 1.555562 12 C 3.591839 2.427778 3.601612 10.461363 1.547727 13 C 4.647754 3.294022 4.151097 11.798175 1.531823 14 C 2.992569 5.403205 6.895992 10.063251 2.546839 15 C 1.296372 4.946055 6.476774 8.869482 2.534487 16 C 5.514885 4.082816 4.243705 12.912049 2.561591 17 C 5.450037 3.618731 4.525183 12.160175 2.551339 18 C 1.380664 6.099171 7.853993 6.862616 4.405219 19 C 6.840253 4.972885 4.702976 14.201791 3.854641 20 C 6.787302 4.587610 4.959621 13.510389 3.842477 21 C 6.102267 2.198889 1.322885 12.519854 3.526196 22 C 2.315815 6.493642 7.949193 7.761744 4.760264 23 C 7.360937 5.157844 5.022075 14.446040 4.320756 24 C 2.460670 6.876033 8.792950 5.387731 5.527255 25 C 6.532989 1.321992 1.355537 12.114230 4.072716 26 C 3.739890 8.073899 9.903664 4.831544 6.815681 27 C 2.842164 6.700539 8.798329 4.832249 5.589728 28 C 4.878116 8.966626 10.885036 3.509109 7.921698 29 C 4.226460 7.748117 9.886485 3.508771 6.890821 30 C 5.071105 8.819977 10.876263 2.595985 7.953014 31 C 6.475042 9.979665 12.061712 1.158054 9.283219 32 H 3.328726 4.933641 5.913559 10.941381 2.140798 33 H 3.036053 2.721167 4.204815 9.490943 2.159728 34 H 3.997825 3.302551 3.914441 11.069049 2.200614 35 H 2.752184 5.337377 7.093725 9.272773 2.810002 36 H 4.032613 5.492244 6.787128 11.025768 2.769228 37 H 3.215129 6.409202 7.848739 10.085276 3.494362 38 H 3.798607 2.054946 4.152484 9.742875 1.936758 39 H 5.212542 3.575633 4.906704 11.446115 2.725143 40 H 7.583315 5.776812 5.185234 15.052495 4.715148 41 H 7.523237 5.201944 5.603957 13.909014 4.717967 42 H 6.401984 3.226326 2.155210 13.075699 3.916660 43 H 3.358726 7.324268 8.676882 7.724880 5.770724 44 H 7.266037 2.101913 2.151016 12.363329 4.910846 45 H 4.092524 8.464569 10.136461 5.635981 7.100443 46 H 2.469929 5.935501 8.095158 5.651433 4.806774 47 H 5.842849 9.923431 11.779705 3.488965 8.902708 48 H 4.861744 7.896802 10.098031 3.487766 7.225401 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521270 2.530128 0.000000 14 C 1.530759 3.902281 3.059720 0.000000 15 C 1.507547 2.889619 3.861742 2.489914 0.000000 16 C 3.167172 3.064994 1.393648 3.840444 4.494157 17 C 3.548722 3.660774 1.395492 3.583438 4.888815 18 C 3.670999 4.425473 5.880539 4.269915 2.216366 19 C 4.441284 4.372690 2.449614 4.853856 5.829517 20 C 4.723230 4.816230 2.436807 4.643030 6.145024 21 C 4.797936 2.527923 3.431199 6.002927 5.394138 22 C 3.914102 4.506440 6.162367 4.777038 2.434717 23 C 5.056888 5.074128 2.788933 5.161727 6.512799 24 C 4.940130 5.573198 7.019829 5.312453 3.585361 25 C 5.598249 3.473895 4.010417 6.515996 6.180257 26 C 6.159328 6.718508 8.317237 6.569421 4.720262 27 C 5.225435 5.825455 7.025055 5.364889 4.127871 28 C 7.354488 7.858169 9.422646 7.643709 5.971466 29 C 6.588827 7.107215 8.299312 6.631949 5.513514 30 C 7.537654 8.026535 9.413851 7.669610 6.301486 31 C 8.921573 9.364531 10.722441 8.981621 7.721616 32 H 1.094993 2.806393 2.643628 2.158864 2.117159 33 H 2.859302 1.092724 3.455232 4.189931 2.642571 34 H 2.721694 1.089874 2.897553 4.203641 3.033765 35 H 2.160618 4.172497 3.509767 1.090490 2.738067 36 H 2.170086 4.239838 2.690929 1.092345 3.443600 37 H 2.162228 4.697341 4.010089 1.092016 2.722378 38 H 3.227567 2.450111 2.685731 3.766527 3.750318 39 H 3.735347 3.917145 2.133604 3.577872 4.908524 40 H 5.159346 5.044441 3.426075 5.645425 6.479978 41 H 5.604233 5.735564 3.423561 5.339533 6.999171 42 H 4.942081 2.860788 3.752238 6.229861 5.529010 43 H 4.948849 5.364145 7.159066 5.825738 3.494277 44 H 6.457702 4.456991 4.797626 7.243177 7.037808 45 H 6.334162 6.888459 8.583715 6.863474 4.839120 46 H 4.581197 5.216540 6.173967 4.623371 3.728219 47 H 8.291629 8.766113 10.410426 8.612458 6.866412 48 H 7.060603 7.544432 8.550619 6.972578 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634538 6.767545 0.000000 19 C 1.383902 2.789585 7.991871 0.000000 20 C 2.756200 1.392122 8.106972 2.428094 0.000000 21 C 3.402372 4.185127 6.870433 4.129407 4.804907 22 C 6.652432 7.247174 1.368381 8.008070 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911125 7.745846 1.475048 9.258354 9.117007 25 C 4.534511 4.153225 7.384851 5.130997 4.785586 26 C 9.126011 9.106643 2.508039 10.487476 10.473723 27 C 8.099616 7.516357 2.484433 9.395692 8.888643 28 C 10.322043 10.101087 3.778905 11.674904 11.479513 29 C 9.423128 8.687910 3.763851 10.700841 10.047481 30 C 10.454434 9.913569 4.266656 11.771157 11.286231 31 C 11.808438 11.139277 5.704570 13.109702 12.500556 32 H 2.766009 3.846952 4.314984 3.986051 4.811894 33 H 4.123139 4.470986 3.660333 5.449162 5.722578 34 H 2.941979 4.210029 4.681518 4.229799 5.209816 35 H 4.551023 3.774241 4.071748 5.567100 4.933163 36 H 3.380608 2.959065 5.335424 4.155674 3.803351 37 H 4.574059 4.589833 4.289942 5.531769 5.540679 38 H 3.962582 2.851110 4.918156 5.012433 4.165156 39 H 3.355098 1.083637 6.547205 3.873186 2.148312 40 H 2.153584 3.872220 8.656681 1.082682 3.413417 41 H 3.839241 2.167384 8.869605 3.400585 1.083204 42 H 3.335860 4.693624 7.095638 3.997811 5.204865 43 H 7.568016 8.282264 2.213721 8.915157 9.545095 44 H 5.408750 4.672496 8.125386 5.877657 5.188110 45 H 9.249399 9.498271 2.735433 10.614246 10.840257 46 H 7.331020 6.551334 2.673530 8.582152 7.912602 47 H 11.258020 11.134463 4.655150 12.619832 12.511584 48 H 9.762338 8.771817 4.633909 10.984349 10.096446 21 22 23 24 25 21 C 0.000000 22 C 6.838217 0.000000 23 C 4.756511 8.826315 0.000000 24 C 7.935132 2.536642 9.768462 0.000000 25 C 2.091578 7.702558 5.217718 8.163380 0.000000 26 C 9.018896 3.022462 11.072258 1.401382 9.328743 27 C 8.101080 3.766794 9.714274 1.400870 7.981276 28 C 10.095330 4.404268 12.175057 2.421977 10.203037 29 C 9.281961 4.948107 10.949112 2.422059 8.982812 30 C 10.213260 5.202951 12.118636 2.791746 10.045015 31 C 11.475654 6.616685 13.395652 4.229676 11.164040 32 H 4.769719 4.230426 4.838893 5.697233 5.924838 33 H 3.245645 3.817510 6.102001 4.693217 3.888715 34 H 2.642698 4.445441 5.187959 5.972801 4.134718 35 H 6.321409 4.870226 5.693640 4.863819 6.510954 36 H 5.984428 5.798427 4.302214 6.375515 6.461843 37 H 6.875105 4.677667 5.930541 5.330764 7.535817 38 H 3.770809 5.622422 5.056709 5.623456 3.250877 39 H 4.680267 7.217233 3.372224 7.354272 4.237624 40 H 4.581670 8.524805 2.163075 9.987055 5.829769 41 H 5.641599 9.388896 2.141564 9.781144 5.299673 42 H 1.081186 6.862498 4.882288 8.274401 3.152496 43 H 7.558024 1.079927 9.796967 2.941673 8.488642 44 H 3.135930 8.551834 5.751166 8.775356 1.080509 45 H 9.163324 2.726809 11.317337 2.162018 9.695072 46 H 7.455825 4.031227 8.803517 2.146726 7.219648 47 H 10.969700 5.068014 13.169675 3.406306 11.139730 48 H 9.611229 5.890363 11.100879 3.406729 9.087118 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805468 6.152685 8.075681 7.531707 8.391819 33 H 5.793226 4.972657 6.892793 6.217007 7.073885 34 H 7.003577 6.440572 8.236033 7.761875 8.569043 35 H 6.184234 4.662865 7.124723 5.846247 6.978737 36 H 7.651236 6.349738 8.708965 7.585327 8.679119 37 H 6.461423 5.534641 7.555083 6.775404 7.690724 38 H 6.962316 5.267834 7.825219 6.357855 7.561275 39 H 8.745070 6.945663 9.631586 8.025287 9.311024 40 H 11.157966 10.231100 12.393760 11.563084 12.578285 41 H 11.162408 9.422349 12.094486 10.502136 11.793610 42 H 9.288406 8.601677 10.444442 9.837236 10.692663 43 H 2.915977 4.304284 4.246651 5.302436 5.276819 44 H 9.947441 8.449262 10.720927 9.341860 10.442981 45 H 1.084498 3.404067 2.133929 3.875383 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399542 3.328949 0.000000 34 H 9.947750 2.561964 1.782522 0.000000 35 H 8.227319 3.061646 4.270093 4.699875 0.000000 36 H 9.963713 2.502277 4.748153 4.521665 1.777465 37 H 9.003326 2.488039 4.909271 4.831444 1.774748 38 H 8.741787 4.038729 2.568324 3.507203 3.450930 39 H 10.468016 4.301440 4.513824 4.670688 3.444691 40 H 13.943323 4.520772 6.127505 4.696189 6.453169 41 H 12.943809 5.786131 6.577153 6.217224 5.484406 42 H 12.001747 4.678426 3.636335 2.534592 6.707260 43 H 6.618867 5.166483 4.632375 5.207281 5.932825 44 H 11.473907 6.864983 4.778355 5.186517 7.124881 45 H 4.587330 6.825714 5.997466 7.007454 6.639648 46 H 4.600625 5.592877 4.469280 5.940804 3.822492 47 H 2.674411 8.950990 7.787366 9.076015 8.139440 48 H 2.673186 8.068170 6.702780 8.301803 6.074612 36 37 38 39 40 36 H 0.000000 37 H 1.773948 0.000000 38 H 3.964113 4.801381 0.000000 39 H 3.096272 4.633120 2.389499 0.000000 40 H 4.974747 6.200489 5.988229 4.955803 0.000000 41 H 4.460781 6.230393 4.724363 2.501724 4.297704 42 H 6.205068 6.991448 4.582141 5.346100 4.212851 43 H 6.842649 5.654772 6.600765 8.272191 9.365768 44 H 7.148669 8.296922 3.767896 4.598426 6.605092 45 H 7.950920 6.661159 7.482256 9.248861 11.196924 46 H 5.533743 4.945379 4.346688 5.923831 9.469183 47 H 9.689210 8.460591 8.859426 10.691167 13.301569 48 H 7.840862 7.199139 6.450463 8.003933 11.903138 41 42 43 44 45 41 H 0.000000 42 H 6.127726 0.000000 43 H 10.431292 7.513791 0.000000 44 H 5.502448 4.168940 9.341230 0.000000 45 H 11.600572 9.311096 2.266875 10.393076 0.000000 46 H 8.400504 8.023752 4.774195 7.656008 4.295453 47 H 13.147604 11.272026 4.702546 11.668124 2.461195 48 H 10.446507 10.256985 6.322322 9.331683 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617346 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6309736067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000879 -0.000003138 -0.000002011 2 9 0.000000586 -0.000002418 -0.000000125 3 9 -0.000000324 0.000001232 0.000000634 4 8 -0.000000185 0.000001425 0.000000686 5 7 0.000000383 -0.000001086 0.000003340 6 7 -0.000000177 -0.000000122 -0.000001611 7 7 -0.000000546 0.000000337 0.000004190 8 7 -0.000000286 -0.000001337 0.000005291 9 7 -0.000000603 0.000002657 -0.000001097 10 6 -0.000000264 0.000000029 0.000000195 11 6 0.000000389 -0.000000531 -0.000001565 12 6 0.000000150 -0.000001518 0.000001584 13 6 0.000000011 0.000000262 0.000000458 14 6 -0.000000066 0.000001160 -0.000002641 15 6 0.000000314 -0.000001091 -0.000001699 16 6 0.000000202 -0.000000858 0.000000013 17 6 -0.000000369 0.000001902 0.000000752 18 6 0.000000606 -0.000001241 -0.000001586 19 6 0.000000131 -0.000000623 0.000000334 20 6 -0.000000508 0.000002265 0.000000697 21 6 0.000000119 -0.000001996 0.000003742 22 6 0.000000514 -0.000002682 -0.000001988 23 6 -0.000000289 0.000001026 0.000000643 24 6 0.000000182 -0.000000292 -0.000001566 25 6 -0.000000092 0.000000176 0.000005067 26 6 0.000000380 -0.000001090 -0.000002020 27 6 -0.000000114 0.000001363 -0.000001152 28 6 0.000000175 -0.000000382 -0.000001901 29 6 -0.000000514 0.000002134 -0.000001087 30 6 -0.000000349 0.000001183 -0.000001224 31 6 -0.000000078 0.000002245 -0.000001399 32 1 0.000000383 -0.000001406 -0.000001899 33 1 0.000000172 -0.000001443 0.000001542 34 1 0.000000522 -0.000002537 0.000001091 35 1 -0.000000291 0.000001969 -0.000002423 36 1 -0.000000181 0.000001486 -0.000002708 37 1 0.000000095 0.000000638 -0.000004034 38 1 -0.000000463 0.000001496 0.000001864 39 1 -0.000000729 0.000002914 0.000000797 40 1 0.000000306 -0.000001608 0.000000085 41 1 -0.000000783 0.000003477 0.000001000 42 1 0.000000482 -0.000003166 0.000003488 43 1 0.000000914 -0.000003779 -0.000002035 44 1 -0.000000653 0.000001061 0.000006250 45 1 0.000000660 -0.000002405 -0.000002417 46 1 -0.000000363 0.000001963 -0.000000792 47 1 0.000000335 -0.000001015 -0.000002201 48 1 -0.000000664 0.000003364 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001717 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 0.000000073 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 7.05D-11 DEPred=-2.24D-11 R=-3.15D+00 Trust test=-3.15D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27952 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-9.25199493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11463 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08714 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D5 -2.90048 -0.00000 0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 -0.00000 -0.00000 -0.82161 D7 1.30043 0.00000 0.00000 -0.00000 -0.00000 1.30043 D8 3.02898 -0.00000 0.00000 -0.00002 -0.00002 3.02895 D9 0.01399 -0.00000 0.00000 0.00000 0.00000 0.01399 D10 -1.01982 -0.00000 0.00000 -0.00001 -0.00001 -1.01983 D11 1.05758 -0.00000 0.00000 -0.00001 -0.00001 1.05757 D12 3.12689 -0.00000 0.00000 -0.00001 -0.00001 3.12688 D13 1.96660 -0.00000 0.00000 -0.00004 -0.00004 1.96655 D14 -2.23919 -0.00000 0.00000 -0.00005 -0.00005 -2.23923 D15 -0.16987 -0.00000 0.00000 -0.00005 -0.00005 -0.16992 D16 -0.01980 0.00000 0.00000 -0.00000 -0.00000 -0.01981 D17 3.12901 -0.00000 0.00000 -0.00000 -0.00000 3.12901 D18 -3.01910 0.00000 0.00000 0.00003 0.00003 -3.01907 D19 0.12972 0.00000 0.00000 0.00003 0.00003 0.12974 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14040 0.00000 0.00000 0.00001 0.00001 3.14041 D22 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D25 3.13233 0.00000 0.00000 -0.00000 -0.00000 3.13233 D26 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D27 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92923 -0.00000 0.00000 -0.00002 -0.00002 -0.92925 D31 1.22420 -0.00000 0.00000 -0.00002 -0.00002 1.22419 D32 -3.00949 0.00000 0.00000 -0.00001 -0.00001 -3.00951 D33 -2.99532 -0.00000 0.00000 -0.00001 -0.00001 -2.99533 D34 -0.84189 -0.00000 0.00000 -0.00001 -0.00001 -0.84190 D35 1.20761 -0.00000 0.00000 -0.00001 -0.00001 1.20759 D36 1.16471 -0.00000 0.00000 -0.00002 -0.00002 1.16470 D37 -2.96504 -0.00000 0.00000 -0.00002 -0.00002 -2.96506 D38 -0.91555 -0.00000 0.00000 -0.00001 -0.00001 -0.91556 D39 1.29046 0.00000 0.00000 0.00000 0.00000 1.29046 D40 -0.78997 0.00000 0.00000 0.00001 0.00001 -0.78996 D41 -2.90127 -0.00000 0.00000 0.00001 0.00001 -2.90126 D42 -2.94496 0.00000 0.00000 0.00000 0.00000 -2.94496 D43 1.25780 0.00000 0.00000 0.00001 0.00001 1.25780 D44 -0.85350 0.00000 0.00000 0.00001 0.00001 -0.85350 D45 -0.83213 -0.00000 0.00000 0.00000 0.00000 -0.83213 D46 -2.91256 -0.00000 0.00000 0.00001 0.00001 -2.91255 D47 1.25932 -0.00000 0.00000 0.00001 0.00001 1.25933 D48 -3.04281 -0.00000 0.00000 -0.00000 -0.00000 -3.04281 D49 0.09997 -0.00000 0.00000 -0.00000 -0.00000 0.09997 D50 1.18203 -0.00000 0.00000 -0.00000 -0.00000 1.18203 D51 -1.95837 0.00000 0.00000 0.00000 0.00000 -1.95837 D52 -0.93679 -0.00000 0.00000 -0.00000 -0.00000 -0.93679 D53 2.20599 0.00000 0.00000 0.00000 0.00000 2.20599 D54 1.10602 0.00000 0.00000 -0.00001 -0.00001 1.10601 D55 -0.99515 0.00000 0.00000 -0.00001 -0.00001 -0.99515 D56 -3.08742 0.00000 0.00000 -0.00001 -0.00001 -3.08743 D57 -1.06321 -0.00000 0.00000 -0.00001 -0.00001 -1.06321 D58 3.11881 -0.00000 0.00000 -0.00001 -0.00001 3.11881 D59 1.02654 -0.00000 0.00000 -0.00001 -0.00001 1.02653 D60 -3.12898 -0.00000 0.00000 -0.00001 -0.00001 -3.12899 D61 1.05304 -0.00000 0.00000 -0.00001 -0.00001 1.05303 D62 -1.03924 -0.00000 0.00000 -0.00001 -0.00001 -1.03924 D63 1.86191 0.00000 0.00000 -0.00001 -0.00001 1.86191 D64 -1.28311 -0.00000 0.00000 -0.00001 -0.00001 -1.28312 D65 -2.25654 -0.00000 0.00000 -0.00001 -0.00001 -2.25654 D66 0.88163 -0.00000 0.00000 -0.00001 -0.00001 0.88162 D67 -0.17298 -0.00000 0.00000 -0.00001 -0.00001 -0.17298 D68 2.96519 -0.00000 0.00000 -0.00001 -0.00001 2.96518 D69 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D70 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D71 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13515 D72 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D74 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D77 3.13594 0.00000 0.00000 -0.00000 -0.00000 3.13594 D78 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 0.00000 0.00000 0.00000 0.00000 -0.00699 D85 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12667 -0.00000 0.00000 -0.00000 -0.00000 -3.12667 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95729 0.00000 0.00000 0.00001 0.00001 -2.95728 D90 0.18438 0.00000 0.00000 0.00000 0.00000 0.18438 D91 0.19243 0.00000 0.00000 0.00000 0.00000 0.19244 D92 -2.94909 -0.00000 0.00000 0.00000 0.00000 -2.94909 D93 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13349 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 -0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12441 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.661625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550224 2.613108 2 9 0 -3.555636 -0.925046 1.740162 3 9 0 -6.938567 -0.986893 -1.491865 4 8 0 -0.783422 0.307276 -1.221403 5 7 0 -2.204352 2.004701 0.784777 6 7 0 1.569343 -1.036721 0.238608 7 7 0 -1.995097 2.742739 -0.324947 8 7 0 -3.830429 3.466167 0.764830 9 7 0 8.697225 0.779576 -1.731501 10 6 0 -1.506735 -0.179292 -0.116402 11 6 0 -0.867493 -1.537582 0.291263 12 6 0 -1.388217 0.834173 1.047343 13 6 0 -2.976243 -0.397451 -0.489805 14 6 0 -0.783599 -2.491038 -0.903352 15 6 0 0.498882 -1.349174 0.899718 16 6 0 -3.934662 -0.764738 0.452951 17 6 0 -3.420152 -0.237139 -1.803062 18 6 0 2.669324 -0.932466 1.066501 19 6 0 -5.270032 -0.968933 0.152495 20 6 0 -4.751855 -0.432991 -2.158327 21 6 0 -3.307305 2.438464 1.413052 22 6 0 2.416521 -1.173448 2.389560 23 6 0 -5.651663 -0.795624 -1.169318 24 6 0 3.974133 -0.574150 0.479261 25 6 0 -2.994020 3.608047 -0.292417 26 6 0 5.158279 -0.666266 1.223024 27 6 0 4.034626 -0.132293 -0.848723 28 6 0 6.375587 -0.316948 0.660459 29 6 0 5.247473 0.218034 -1.422691 30 6 0 6.421307 0.127365 -0.666627 31 6 0 7.681996 0.488621 -1.256374 32 1 0 -1.519272 -1.969131 1.058048 33 1 0 -0.343968 1.144545 1.132538 34 1 0 -1.719488 0.407370 1.993876 35 1 0 -0.125535 -2.073281 -1.665979 36 1 0 -1.773751 -2.651110 -1.336011 37 1 0 -0.383482 -3.455181 -0.582678 38 1 0 -1.026868 1.242017 -1.341409 39 1 0 -2.694947 0.040093 -2.559032 40 1 0 -5.980306 -1.249781 0.919851 41 1 0 -5.093314 -0.309560 -3.178867 42 1 0 -3.675437 1.985363 2.323075 43 1 0 3.095859 -1.143150 3.228501 44 1 0 -3.115512 4.364832 -1.054006 45 1 0 5.135494 -1.024522 2.246385 46 1 0 3.117837 -0.065146 -1.422345 47 1 0 7.289729 -0.391436 1.238441 48 1 0 5.291180 0.562147 -2.449906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531033 4.239653 6.295540 0.000000 5 N 4.975618 3.364840 6.045290 2.987483 0.000000 6 N 2.561240 5.341587 8.682255 3.077899 4.877430 7 N 5.885757 4.489165 6.301567 2.864136 1.349064 8 N 7.045245 4.506610 5.880726 4.817464 2.186414 9 N 9.345176 12.848766 15.737084 9.506100 11.255086 10 C 3.802557 2.863735 5.661177 1.407464 2.463457 11 C 2.834409 3.114582 6.351437 2.387200 3.818182 12 C 3.569862 2.876206 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826785 14 C 3.953182 4.138199 6.363367 2.816330 5.007992 15 C 1.744520 4.162374 7.820906 2.981155 4.309196 16 C 5.225500 1.351396 3.585403 3.725987 3.282358 17 C 6.219731 3.611926 3.610848 2.754461 3.633309 18 C 2.534987 6.261310 9.942825 4.323531 5.697284 19 C 6.536944 2.337042 2.342702 4.862712 4.317485 20 C 7.373947 4.107466 2.352166 4.144187 4.592819 21 C 5.820463 3.388491 5.775611 4.225199 1.341412 22 C 1.715252 6.012494 10.130051 5.046903 5.833389 23 C 7.480777 3.588196 1.340426 4.991880 4.852243 24 C 3.981017 7.642671 11.096968 5.128694 6.702051 25 C 7.009187 4.999573 6.173460 4.079810 2.086778 26 C 4.698377 8.733082 12.401899 6.498217 7.844390 27 C 4.972929 8.058714 11.025196 4.852391 6.794109 28 C 6.073654 10.008234 13.503630 7.428491 8.889368 29 C 6.290336 9.423641 12.245661 6.034914 7.974635 30 C 6.755900 10.316957 13.431635 7.228296 8.946114 31 C 8.189583 11.715890 14.696716 8.467433 10.208069 32 H 2.789336 2.387922 6.069234 3.304451 4.041701 33 H 3.266276 3.868751 7.410753 2.536765 2.078902 34 H 3.217820 2.282793 6.429086 3.350262 2.061184 35 H 4.400579 4.968485 6.901301 2.509485 5.192074 36 H 4.818513 3.951867 5.428558 3.121848 5.134174 37 H 3.891691 4.675439 7.063159 3.837187 5.915726 38 H 5.159568 4.537281 6.319720 0.973349 2.547317 39 H 6.419042 4.489471 4.494647 2.348311 3.909147 40 H 6.954447 2.580191 2.608400 5.832409 4.986756 41 H 8.326223 5.190388 2.590312 4.773606 5.423319 42 H 5.678141 2.970626 5.834046 4.872683 2.128573 43 H 2.451377 6.819466 11.090356 6.078997 6.631213 44 H 7.964983 5.998658 6.591543 4.682993 3.127548 45 H 4.424012 8.706429 12.639576 6.988048 8.073774 46 H 4.904937 7.434792 10.098798 3.924143 6.122202 47 H 6.774502 10.870070 14.500123 8.468460 9.802289 48 H 7.116493 9.901241 12.364630 6.202820 8.290183 6 7 8 9 10 6 N 0.000000 7 N 5.225624 0.000000 8 N 7.050564 2.253753 0.000000 9 N 7.614917 10.961667 13.053411 0.000000 10 C 3.213016 2.969891 4.411971 10.375392 0.000000 11 C 2.488334 4.469044 5.834445 10.047120 1.555562 12 C 3.591860 2.427778 3.601611 10.461410 1.547728 13 C 4.647753 3.294028 4.151058 11.798180 1.531822 14 C 2.992565 5.403212 6.895962 10.063238 2.546838 15 C 1.296372 4.946058 6.476777 8.869482 2.534487 16 C 5.514888 4.082821 4.243664 12.912060 2.561590 17 C 5.450028 3.618740 4.525137 12.160166 2.551340 18 C 1.380665 6.099188 7.854029 6.862615 4.405224 19 C 6.840253 4.972892 4.702927 14.201795 3.854640 20 C 6.787292 4.587621 4.959567 13.510376 3.842477 21 C 6.102289 2.198889 1.322884 12.519939 3.526178 22 C 2.315815 6.493646 7.949224 7.761745 4.760265 23 C 7.360931 5.157853 5.022020 14.446033 4.320756 24 C 2.460670 6.876061 8.793003 5.387731 5.527263 25 C 6.533004 1.321992 1.355538 12.114306 4.072706 26 C 3.739889 8.073928 9.903727 4.831543 6.815689 27 C 2.842164 6.700576 8.798384 4.832249 5.589739 28 C 4.878116 8.966665 10.885110 3.509108 7.921708 29 C 4.226460 7.748162 9.886553 3.508771 6.890833 30 C 5.071104 8.820022 10.876339 2.595985 7.953026 31 C 6.475042 9.979716 12.061798 1.158054 9.283233 32 H 3.328726 4.933640 5.913534 10.941379 2.140798 33 H 3.036082 2.721160 4.204824 9.491000 2.159727 34 H 3.997846 3.302552 3.914443 11.069095 2.200616 35 H 2.752185 5.337385 7.093698 9.272765 2.809999 36 H 4.032611 5.492254 6.787086 11.025758 2.769229 37 H 3.215118 6.409208 7.848712 10.085246 3.494362 38 H 3.798607 2.054953 4.152474 9.742895 1.936758 39 H 5.212532 3.575643 4.906664 11.446101 2.725145 40 H 7.583317 5.776818 5.185187 15.052504 4.715147 41 H 7.523224 5.201955 5.603903 13.908991 4.717967 42 H 6.402008 3.226325 2.155210 13.075789 3.916637 43 H 3.358726 7.324272 8.676920 7.724881 5.770725 44 H 7.266051 2.101914 2.151016 12.363406 4.910837 45 H 4.092524 8.464593 10.136522 5.635981 7.100449 46 H 2.469931 5.935537 8.095203 5.651433 4.806785 47 H 5.842848 9.923469 11.779785 3.488964 8.902718 48 H 4.861744 7.896852 10.098099 3.487767 7.225414 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507546 2.889627 3.861742 2.489914 0.000000 16 C 3.167168 3.064996 1.393648 3.840425 4.494161 17 C 3.548721 3.660776 1.395492 3.583427 4.888811 18 C 3.670999 4.425497 5.880541 4.269911 2.216366 19 C 4.441280 4.372692 2.449614 4.853833 5.829520 20 C 4.723228 4.816232 2.436807 4.643014 6.145021 21 C 4.797920 2.527923 3.431164 6.002901 5.394144 22 C 3.914101 4.506453 6.162371 4.777036 2.434717 23 C 5.056884 5.074130 2.788933 5.161706 6.512798 24 C 4.940130 5.573230 7.019832 5.312446 3.585361 25 C 5.598240 3.473894 4.010399 6.515983 6.180259 26 C 6.159326 6.718541 8.317241 6.569412 4.720261 27 C 5.225435 5.825491 7.025056 5.364881 4.127872 28 C 7.354486 7.858207 9.422650 7.643698 5.971465 29 C 6.588827 7.107256 8.299314 6.631939 5.513514 30 C 7.537652 8.026577 9.413854 7.669598 6.301485 31 C 8.921572 9.364576 10.722445 8.981608 7.721616 32 H 1.094993 2.806386 2.643632 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189939 2.642582 34 H 2.721695 1.089874 2.897558 4.203640 3.033776 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697342 4.010081 1.092016 2.722376 38 H 3.227567 2.450112 2.685731 3.766533 3.750312 39 H 3.735349 3.917148 2.133605 3.577870 4.908519 40 H 5.159342 5.044443 3.426075 5.645401 6.479982 41 H 5.604231 5.735566 3.423561 5.339519 6.999165 42 H 4.942059 2.860787 3.752195 6.229825 5.529017 43 H 4.948849 5.364159 7.159071 5.825737 3.494276 44 H 6.457695 4.456991 4.797610 7.243167 7.037809 45 H 6.334160 6.888487 8.583719 6.863466 4.839119 46 H 4.581198 5.216576 6.173967 4.623365 3.728221 47 H 8.291627 8.766150 10.410431 8.612446 6.866411 48 H 7.060604 7.544474 8.550621 6.972568 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767540 0.000000 19 C 1.383901 2.789585 7.991878 0.000000 20 C 2.756199 1.392123 8.106966 2.428094 0.000000 21 C 3.402334 4.185090 6.870471 4.129365 4.804866 22 C 6.652444 7.247172 1.368380 8.008082 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911134 7.745839 1.475048 9.258359 9.116999 25 C 4.534494 4.153203 7.384876 5.130977 4.785561 26 C 9.126022 9.106636 2.508039 10.487483 10.473715 27 C 8.099623 7.516347 2.484433 9.395694 8.888630 28 C 10.322055 10.101080 3.778904 11.674912 11.479504 29 C 9.423135 8.687899 3.763852 10.700842 10.047466 30 C 10.454443 9.913559 4.266656 11.771161 11.286218 31 C 11.808448 11.139268 5.704570 13.109707 12.500542 32 H 2.766010 3.846959 4.314984 3.986053 4.811901 33 H 4.123140 4.470985 3.660364 5.449163 5.722577 34 H 2.941986 4.210035 4.681544 4.229806 5.209823 35 H 4.551000 3.774217 4.071750 5.567072 4.933133 36 H 3.380580 2.959059 5.335421 4.155641 3.803336 37 H 4.574046 4.589826 4.289931 5.531752 5.540667 38 H 3.962582 2.851111 4.918155 5.012434 4.165158 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656691 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335808 4.693580 7.095682 3.997751 5.204813 43 H 7.568031 8.282264 2.213722 8.915173 9.545097 44 H 5.408735 4.672476 8.125407 5.877640 5.188088 45 H 9.249412 9.498267 2.735433 10.614256 10.840252 46 H 7.331023 6.551323 2.673530 8.582150 7.912587 47 H 11.258033 11.134456 4.655150 12.619841 12.511576 48 H 9.762344 8.771806 4.633909 10.984348 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838250 0.000000 23 C 4.756467 8.826322 0.000000 24 C 7.935185 2.536642 9.768460 0.000000 25 C 2.091578 7.702574 5.217695 8.163419 0.000000 26 C 9.018957 3.022462 11.072257 1.401382 9.328788 27 C 8.101134 3.766794 9.714267 1.400870 7.981321 28 C 10.095400 4.404269 12.175055 2.421977 10.203093 29 C 9.282025 4.948107 10.949104 2.422059 8.982868 30 C 10.213331 5.202951 12.118630 2.791746 10.045076 31 C 11.475734 6.616686 13.395646 4.229676 11.164110 32 H 4.769694 4.230426 4.838898 5.697233 5.924825 33 H 3.245656 3.817525 6.102002 4.693259 3.888716 34 H 2.642700 4.445461 5.187966 5.972835 4.134719 35 H 6.321388 4.870230 5.693608 4.863817 6.510942 36 H 5.984389 5.798426 4.302188 6.375511 6.461826 37 H 6.875081 4.677662 5.930525 5.330746 7.535805 38 H 3.770801 5.622413 5.056711 5.623460 3.250872 39 H 4.680237 7.217226 3.372224 7.354260 4.237603 40 H 4.581630 8.524821 2.163075 9.987064 5.829751 41 H 5.641559 9.388892 2.141564 9.781129 5.299649 42 H 1.081186 6.862540 4.882230 8.274459 3.152496 43 H 7.558064 1.079927 9.796976 2.941674 8.488661 44 H 3.135929 8.551846 5.751145 8.775392 1.080509 45 H 9.163383 2.726810 11.317340 2.162018 9.695113 46 H 7.455870 4.031228 8.803508 2.146726 7.219687 47 H 10.969775 5.068015 13.169674 3.406306 11.139788 48 H 9.611293 5.890363 11.100867 3.406729 9.087178 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455154 1.437931 32 H 6.805466 6.152685 8.075679 7.531706 8.391817 33 H 5.793267 4.972705 6.892840 6.217060 7.073937 34 H 7.003612 6.440608 8.236072 7.761915 8.569085 35 H 6.184231 4.662862 7.124718 5.846241 6.978731 36 H 7.651229 6.349734 8.708956 7.585321 8.679111 37 H 6.461402 5.534622 7.555059 6.775381 7.690698 38 H 6.962320 5.267845 7.825228 6.357870 7.561288 39 H 8.745059 6.945648 9.631573 8.025272 9.311010 40 H 11.157979 10.231105 12.393772 11.563089 12.578293 41 H 11.162394 9.422329 12.094469 10.502114 11.793589 42 H 9.288476 8.601735 10.444521 9.837303 10.692741 43 H 2.915979 4.304285 4.246653 5.302438 5.276820 44 H 9.947483 8.449305 10.720980 9.341916 10.443040 45 H 1.084498 3.404068 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399597 3.328944 0.000000 34 H 9.947795 2.561955 1.782522 0.000000 35 H 8.227312 3.061646 4.270107 4.699878 0.000000 36 H 9.963704 2.502274 4.748159 4.521658 1.777465 37 H 9.003298 2.488041 4.909278 4.831443 1.774747 38 H 8.741805 4.038728 2.568320 3.507205 3.450934 39 H 10.468001 4.301448 4.513824 4.670694 3.444673 40 H 13.943332 4.520773 6.127507 4.696196 6.453140 41 H 12.943787 5.786139 6.577152 6.217231 5.484375 42 H 12.001832 4.678393 3.636350 2.534595 6.707231 43 H 6.618869 5.166483 4.632388 5.207301 5.932829 44 H 11.473977 6.864972 4.778355 5.186518 7.124870 45 H 4.587330 6.825712 5.997500 7.007485 6.639647 46 H 4.600625 5.592879 4.469326 5.940838 3.822489 47 H 2.674411 8.950987 7.787412 9.076054 8.139435 48 H 2.673186 8.068170 6.702834 8.301844 6.074605 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801384 0.000000 39 H 3.096281 4.633119 2.389501 0.000000 40 H 4.974711 6.200470 5.988231 4.955803 0.000000 41 H 4.460771 6.230381 4.724365 2.501722 4.297704 42 H 6.205014 6.991415 4.582131 5.346064 4.212792 43 H 6.842647 5.654767 6.600756 8.272185 9.365790 44 H 7.148657 8.296912 3.767892 4.598407 6.605077 45 H 7.950913 6.661141 7.482257 9.248851 11.196939 46 H 5.533741 4.945363 4.346700 5.923816 9.469185 47 H 9.689200 8.460566 8.859435 10.691155 13.301583 48 H 7.840857 7.199115 6.450482 8.003917 11.903140 41 42 43 44 45 41 H 0.000000 42 H 6.127676 0.000000 43 H 10.431289 7.513843 0.000000 44 H 5.502425 4.168940 9.341245 0.000000 45 H 11.600562 9.311165 2.266877 10.393114 0.000000 46 H 8.400483 8.023798 4.774196 7.656045 4.295454 47 H 13.147588 11.272110 4.702548 11.668181 2.461195 48 H 10.446481 10.257051 6.322324 9.331742 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6311478017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 42. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000561 -0.000003295 -0.000001890 2 9 0.000000462 -0.000002424 -0.000000067 3 9 -0.000000181 0.000001336 0.000000734 4 8 -0.000000477 0.000001375 0.000000645 5 7 -0.000000043 -0.000001238 0.000002793 6 7 0.000000448 -0.000000330 -0.000001325 7 7 -0.000000350 0.000000048 0.000003459 8 7 0.000000127 -0.000001152 0.000005222 9 7 -0.000000440 0.000002819 -0.000001193 10 6 0.000000380 0.000000065 0.000000307 11 6 0.000000071 -0.000000436 -0.000001518 12 6 0.000000256 -0.000001356 0.000001394 13 6 -0.000000005 0.000000479 0.000000320 14 6 -0.000000002 0.000000889 -0.000002826 15 6 0.000000505 -0.000000966 -0.000001759 16 6 -0.000000032 -0.000000951 0.000000534 17 6 -0.000000721 0.000001956 0.000000338 18 6 0.000000046 -0.000000993 -0.000002074 19 6 0.000000001 -0.000000579 0.000000101 20 6 -0.000000569 0.000002222 0.000000967 21 6 0.000000044 -0.000001801 0.000004249 22 6 0.000000917 -0.000002745 -0.000001965 23 6 -0.000000175 0.000000965 0.000000386 24 6 0.000000163 -0.000000356 -0.000001572 25 6 -0.000000360 0.000000083 0.000005727 26 6 0.000000217 -0.000001147 -0.000002073 27 6 -0.000000345 0.000001242 -0.000000937 28 6 0.000000155 -0.000000396 -0.000001716 29 6 -0.000000423 0.000002089 -0.000000922 30 6 -0.000000104 0.000001331 -0.000001503 31 6 -0.000000342 0.000002055 -0.000001234 32 1 0.000000410 -0.000001459 -0.000001908 33 1 0.000000226 -0.000001430 0.000001630 34 1 0.000000400 -0.000002650 0.000001050 35 1 -0.000000251 0.000002049 -0.000002363 36 1 -0.000000145 0.000001474 -0.000002675 37 1 0.000000108 0.000000694 -0.000004006 38 1 -0.000000464 0.000001572 0.000001935 39 1 -0.000000539 0.000002902 0.000000892 40 1 0.000000362 -0.000001581 0.000000125 41 1 -0.000000760 0.000003476 0.000001092 42 1 0.000000414 -0.000003133 0.000003538 43 1 0.000000930 -0.000003699 -0.000002082 44 1 -0.000000555 0.000000975 0.000006238 45 1 0.000000648 -0.000002355 -0.000002499 46 1 -0.000000315 0.000001937 -0.000000739 47 1 0.000000396 -0.000000953 -0.000002244 48 1 -0.000000647 0.000003390 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000117 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -2.05D-11 DEPred=-2.66D-11 R= 7.69D-01 Trust test= 7.69D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.41414657D-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: 0.34948 0.65052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89473 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 -0.00000 0.00000 -0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 0.00000 2.26350 A6 1.95010 -0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92106 0.00000 -0.00000 0.00000 -0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 -0.00000 0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 0.00000 1.89419 A25 1.95337 0.00000 -0.00000 0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 0.00000 1.89553 A36 1.98878 0.00000 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3.13971 D116 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.693612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758155 -1.550240 2.613100 2 9 0 -3.555632 -0.925041 1.740165 3 9 0 -6.938578 -0.986888 -1.491846 4 8 0 -0.783428 0.307261 -1.221419 5 7 0 -2.204340 2.004698 0.784764 6 7 0 1.569340 -1.036729 0.238603 7 7 0 -1.995096 2.742726 -0.324968 8 7 0 -3.830390 3.466193 0.764845 9 7 0 8.697219 0.779607 -1.731482 10 6 0 -1.506736 -0.179301 -0.116413 11 6 0 -0.867496 -1.537592 0.291254 12 6 0 -1.388209 0.834167 1.047329 13 6 0 -2.976247 -0.397457 -0.489807 14 6 0 -0.783600 -2.491048 -0.903362 15 6 0 0.498879 -1.349186 0.899711 16 6 0 -3.934663 -0.764735 0.452956 17 6 0 -3.420162 -0.237149 -1.803063 18 6 0 2.669319 -0.932473 1.066499 19 6 0 -5.270035 -0.968927 0.152507 20 6 0 -4.751867 -0.432998 -2.158321 21 6 0 -3.307270 2.438485 1.413062 22 6 0 2.416514 -1.173459 2.389556 23 6 0 -5.651671 -0.795623 -1.169306 24 6 0 3.974128 -0.574151 0.479263 25 6 0 -2.994002 3.608052 -0.292421 26 6 0 5.158272 -0.666263 1.223029 27 6 0 4.034622 -0.132289 -0.848719 28 6 0 6.375581 -0.316938 0.660469 29 6 0 5.247470 0.218045 -1.422682 30 6 0 6.421302 0.127380 -0.666616 31 6 0 7.681991 0.488645 -1.256358 32 1 0 -1.519276 -1.969140 1.058038 33 1 0 -0.343958 1.144534 1.132519 34 1 0 -1.719478 0.407367 1.993864 35 1 0 -0.125532 -2.073293 -1.665986 36 1 0 -1.773751 -2.651117 -1.336025 37 1 0 -0.383488 -3.455193 -0.582686 38 1 0 -1.026873 1.242002 -1.341427 39 1 0 -2.694959 0.040077 -2.559036 40 1 0 -5.980307 -1.249769 0.919867 41 1 0 -5.093330 -0.309570 -3.178860 42 1 0 -3.675390 1.985396 2.323096 43 1 0 3.095851 -1.143161 3.228499 44 1 0 -3.115497 4.364834 -1.054012 45 1 0 5.135486 -1.024523 2.246389 46 1 0 3.117835 -0.065144 -1.422344 47 1 0 7.289721 -0.391423 1.238453 48 1 0 5.291178 0.562163 -2.449896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445408 0.000000 3 F 8.741147 4.679107 0.000000 4 O 4.531041 4.239654 6.295539 0.000000 5 N 4.975618 3.364840 6.045292 2.987483 0.000000 6 N 2.561240 5.341583 8.682259 3.077904 4.877420 7 N 5.885762 4.489160 6.301558 2.864132 1.349064 8 N 7.045239 4.506625 5.880766 4.817476 2.186414 9 N 9.345176 12.848756 15.737092 9.506101 11.255058 10 C 3.802558 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387201 3.818183 12 C 3.569862 2.876206 6.369478 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138209 6.363376 2.816326 5.007993 15 C 1.744520 4.162370 7.820906 2.981160 4.309192 16 C 5.225493 1.351396 3.585403 3.725988 3.282358 17 C 6.219730 3.611927 3.610847 2.754461 3.633311 18 C 2.534987 6.261302 9.942825 4.323537 5.697271 19 C 6.536935 2.337042 2.342702 4.862712 4.317486 20 C 7.373943 4.107466 2.352166 4.144186 4.592821 21 C 5.820456 3.388508 5.775645 4.225209 1.341412 22 C 1.715252 6.012483 10.130047 5.046911 5.833381 23 C 7.480770 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642662 11.096971 5.128698 6.702033 25 C 7.009188 4.999577 6.173474 4.079816 2.086778 26 C 4.698377 8.733071 12.401900 6.498221 7.844372 27 C 4.972928 8.058706 11.025202 4.852394 6.794088 28 C 6.073654 10.008223 13.503633 7.428495 8.889346 29 C 6.290336 9.423633 12.245669 6.034915 7.974611 30 C 6.755900 10.316947 13.431641 7.228299 8.946090 31 C 8.189583 11.715880 14.696724 8.467434 10.208042 32 H 2.789335 2.387926 6.069230 3.304451 4.041705 33 H 3.266280 3.868750 7.410754 2.536767 2.078903 34 H 3.217817 2.282791 6.429084 3.350262 2.061184 35 H 4.400576 4.968495 6.901319 2.509482 5.192073 36 H 4.818513 3.951884 5.428570 3.121838 5.134176 37 H 3.891689 4.675448 7.063165 3.837185 5.915727 38 H 5.159577 4.537280 6.319718 0.973349 2.547317 39 H 6.419042 4.489471 4.494647 2.348309 3.909149 40 H 6.954437 2.580191 2.608400 5.832409 4.986756 41 H 8.326220 5.190388 2.590311 4.773605 5.423321 42 H 5.678129 2.970655 5.834094 4.872696 2.128573 43 H 2.451378 6.819454 11.090349 6.079005 6.631205 44 H 7.964986 5.998660 6.591553 4.682998 3.127547 45 H 4.424012 8.706417 12.639574 6.988053 8.073758 46 H 4.904937 7.434786 10.098806 3.924145 6.122182 47 H 6.774502 10.870058 14.500125 8.468464 9.802266 48 H 7.116493 9.901234 12.364641 6.202820 8.290158 6 7 8 9 10 6 N 0.000000 7 N 5.225619 0.000000 8 N 7.050555 2.253753 0.000000 9 N 7.614917 10.961647 13.053367 0.000000 10 C 3.213014 2.969887 4.411985 10.375386 0.000000 11 C 2.488334 4.469041 5.834457 10.047121 1.555562 12 C 3.591850 2.427778 3.601612 10.461387 1.547727 13 C 4.647754 3.294021 4.151084 11.798180 1.531823 14 C 2.992567 5.403207 6.895981 10.063245 2.546839 15 C 1.296372 4.946058 6.476776 8.869482 2.534487 16 C 5.514887 4.082814 4.243689 12.912056 2.561590 17 C 5.450033 3.618733 4.525171 12.160174 2.551340 18 C 1.380664 6.099183 7.854010 6.862616 4.405222 19 C 6.840253 4.972884 4.702959 14.201795 3.854640 20 C 6.787297 4.587612 4.959607 13.510386 3.842477 21 C 6.102278 2.198889 1.322884 12.519896 3.526191 22 C 2.315815 6.493647 7.949206 7.761744 4.760265 23 C 7.360934 5.157844 5.022059 14.446039 4.320756 24 C 2.460670 6.876052 8.792976 5.387731 5.527259 25 C 6.532999 1.321992 1.355537 12.114274 4.072712 26 C 3.739889 8.073919 9.903695 4.831544 6.815685 27 C 2.842164 6.700562 8.798357 4.832249 5.589734 28 C 4.878116 8.966652 10.885073 3.509109 7.921704 29 C 4.226460 7.748145 9.886520 3.508771 6.890828 30 C 5.071105 8.820006 10.876302 2.595985 7.953022 31 C 6.475042 9.979698 12.061757 1.158054 9.283228 32 H 3.328726 4.933639 5.913548 10.941380 2.140798 33 H 3.036067 2.721166 4.204818 9.490972 2.159727 34 H 3.997834 3.302552 3.914442 11.069071 2.200615 35 H 2.752184 5.337380 7.093716 9.272770 2.810001 36 H 4.032612 5.492246 6.787112 11.025764 2.769228 37 H 3.215124 6.409204 7.848729 10.085262 3.494362 38 H 3.798610 2.054949 4.152483 9.742891 1.936758 39 H 5.212537 3.575637 4.906695 11.446111 2.725144 40 H 7.583316 5.776810 5.185216 15.052501 4.715148 41 H 7.523230 5.201948 5.603945 13.909006 4.717967 42 H 6.401995 3.226326 2.155210 13.075740 3.916654 43 H 3.358726 7.324274 8.676898 7.724880 5.770725 44 H 7.266047 2.101914 2.151016 12.363377 4.910842 45 H 4.092523 8.464587 10.136490 5.635981 7.100446 46 H 2.469931 5.935522 8.095182 5.651433 4.806780 47 H 5.842849 9.923457 11.779745 3.488965 8.902714 48 H 4.861744 7.896832 10.098067 3.487767 7.225409 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902281 3.059714 0.000000 15 C 1.507547 2.889623 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840436 4.494159 17 C 3.548720 3.660776 1.395492 3.583431 4.888812 18 C 3.670999 4.425485 5.880540 4.269913 2.216366 19 C 4.441282 4.372691 2.449614 4.853845 5.829518 20 C 4.723228 4.816232 2.436807 4.643020 6.145022 21 C 4.797931 2.527923 3.431189 6.002918 5.394141 22 C 3.914101 4.506446 6.162369 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161716 6.512797 24 C 4.940130 5.573214 7.019831 5.312450 3.585361 25 C 5.598246 3.473894 4.010409 6.515992 6.180259 26 C 6.159326 6.718525 8.317240 6.569416 4.720261 27 C 5.225436 5.825473 7.025057 5.364886 4.127872 28 C 7.354487 7.858189 9.422649 7.643703 5.971465 29 C 6.588827 7.107235 8.299315 6.631945 5.513514 30 C 7.537653 8.026557 9.413854 7.669604 6.301486 31 C 8.921573 9.364554 10.722445 8.981615 7.721616 32 H 1.094993 2.806390 2.643629 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189934 2.642577 34 H 2.721694 1.089874 2.897556 4.203640 3.033769 35 H 2.160619 4.172499 3.509758 1.090490 2.738068 36 H 2.170086 4.239837 2.690922 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722377 38 H 3.227567 2.450112 2.685729 3.766530 3.750316 39 H 3.735346 3.917147 2.133605 3.577868 4.908521 40 H 5.159344 5.044443 3.426075 5.645414 6.479980 41 H 5.604230 5.735567 3.423561 5.339523 6.999167 42 H 4.942074 2.860788 3.752228 6.229849 5.529013 43 H 4.948849 5.364152 7.159068 5.825738 3.494276 44 H 6.457699 4.456991 4.797618 7.243173 7.037810 45 H 6.334160 6.888474 8.583717 6.863469 4.839119 46 H 4.581198 5.216557 6.173969 4.623370 3.728221 47 H 8.291627 8.766132 10.410429 8.612452 6.866411 48 H 7.060604 7.544453 8.550622 6.972574 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634542 6.767543 0.000000 19 C 1.383902 2.789585 7.991874 0.000000 20 C 2.756200 1.392122 8.106969 2.428094 0.000000 21 C 3.402359 4.185120 6.870450 4.129395 4.804899 22 C 6.652438 7.247173 1.368381 8.008075 8.521570 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911130 7.745844 1.475048 9.258356 9.117004 25 C 4.534501 4.153219 7.384865 5.130987 4.785578 26 C 9.126017 9.106640 2.508039 10.487479 10.473720 27 C 8.099620 7.516354 2.484433 9.395694 8.888638 28 C 10.322049 10.101085 3.778905 11.674908 11.479510 29 C 9.423133 8.687907 3.763852 10.700843 10.047476 30 C 10.454440 9.913566 4.266656 11.771160 11.286227 31 C 11.808444 11.139275 5.704570 13.109706 12.500551 32 H 2.766009 3.846954 4.314984 3.986051 4.811895 33 H 4.123139 4.470986 3.660349 5.449163 5.722578 34 H 2.941983 4.210033 4.681529 4.229804 5.209821 35 H 4.551012 3.774228 4.071749 5.567087 4.933147 36 H 3.380595 2.959059 5.335422 4.155658 3.803340 37 H 4.574053 4.589827 4.289937 5.531760 5.540670 38 H 3.962581 2.851109 4.918159 5.012432 4.165156 39 H 3.355098 1.083637 6.547201 3.873186 2.148312 40 H 2.153584 3.872220 8.656686 1.082682 3.413417 41 H 3.839241 2.167384 8.869600 3.400585 1.083204 42 H 3.335846 4.693616 7.095655 3.997796 5.204856 43 H 7.568023 8.282264 2.213721 8.915164 9.545095 44 H 5.408740 4.672488 8.125400 5.877646 5.188101 45 H 9.249405 9.498269 2.735433 10.614250 10.840255 46 H 7.331023 6.551330 2.673530 8.582152 7.912597 47 H 11.258027 11.134461 4.655150 12.619837 12.511581 48 H 9.762343 8.771814 4.633909 10.984350 10.096441 21 22 23 24 25 21 C 0.000000 22 C 6.838230 0.000000 23 C 4.756501 8.826318 0.000000 24 C 7.935157 2.536642 9.768461 0.000000 25 C 2.091578 7.702567 5.217709 8.163403 0.000000 26 C 9.018924 3.022461 11.072257 1.401382 9.328769 27 C 8.101106 3.766794 9.714272 1.400870 7.981302 28 C 10.095363 4.404268 12.175057 2.421977 10.203070 29 C 9.281992 4.948107 10.949110 2.422059 8.982844 30 C 10.213294 5.202951 12.118635 2.791746 10.045051 31 C 11.475693 6.616685 13.395651 4.229677 11.164081 32 H 4.769710 4.230425 4.838894 5.697233 5.924832 33 H 3.245649 3.817518 6.102002 4.693238 3.888716 34 H 2.642699 4.445449 5.187964 5.972817 4.134719 35 H 6.321403 4.870228 5.693624 4.863818 6.510951 36 H 5.984414 5.798427 4.302199 6.375513 6.461836 37 H 6.875097 4.677665 5.930531 5.330756 7.535813 38 H 3.770808 5.622420 5.056708 5.623463 3.250877 39 H 4.680263 7.217229 3.372224 7.354267 4.237620 40 H 4.581658 8.524812 2.163075 9.987060 5.829759 41 H 5.641593 9.388894 2.141564 9.781138 5.299667 42 H 1.081186 6.862513 4.882277 8.274425 3.152496 43 H 7.558040 1.079927 9.796970 2.941673 8.488652 44 H 3.135929 8.551842 5.751155 8.775379 1.080509 45 H 9.163350 2.726809 11.317338 2.162018 9.695096 46 H 7.455847 4.031227 8.803514 2.146726 7.219671 47 H 10.969736 5.068014 13.169675 3.406306 11.139764 48 H 9.611261 5.890363 11.100876 3.406729 9.087153 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805466 6.152685 8.075680 7.531707 8.391818 33 H 5.793247 4.972680 6.892817 6.217033 7.073912 34 H 7.003593 6.440588 8.236051 7.761894 8.569063 35 H 6.184232 4.662864 7.124720 5.846245 6.978734 36 H 7.651232 6.349737 8.708960 7.585324 8.679115 37 H 6.461412 5.534633 7.555070 6.775394 7.690711 38 H 6.962322 5.267843 7.825229 6.357867 7.561287 39 H 8.745066 6.945657 9.631581 8.025282 9.311019 40 H 11.157972 10.231103 12.393766 11.563088 12.578290 41 H 11.162401 9.422341 12.094479 10.502128 11.793602 42 H 9.288435 8.601703 10.444476 9.837266 10.692697 43 H 2.915978 4.304284 4.246652 5.302437 5.276819 44 H 9.947468 8.449288 10.720961 9.341895 10.443018 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399570 3.328947 0.000000 34 H 9.947772 2.561960 1.782522 0.000000 35 H 8.227316 3.061646 4.270099 4.699876 0.000000 36 H 9.963709 2.502276 4.748156 4.521662 1.777465 37 H 9.003313 2.488040 4.909275 4.831444 1.774748 38 H 8.741802 4.038728 2.568323 3.507205 3.450932 39 H 10.468012 4.301442 4.513825 4.670692 3.444680 40 H 13.943329 4.520772 6.127507 4.696194 6.453156 41 H 12.943801 5.786133 6.577153 6.217230 5.484389 42 H 12.001785 4.678414 3.636339 2.534593 6.707251 43 H 6.618868 5.166483 4.632382 5.207289 5.932827 44 H 11.473950 6.864977 4.778356 5.186518 7.124878 45 H 4.587330 6.825712 5.997484 7.007468 6.639646 46 H 4.600625 5.592879 4.469301 5.940819 3.822493 47 H 2.674412 8.950988 7.787390 9.076034 8.139437 48 H 2.673186 8.068171 6.702806 8.301823 6.074610 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964118 4.801383 0.000000 39 H 3.096272 4.633116 2.389499 0.000000 40 H 4.974730 6.200479 5.988228 4.955803 0.000000 41 H 4.460772 6.230383 4.724363 2.501723 4.297704 42 H 6.205050 6.991437 4.582140 5.346094 4.212836 43 H 6.842648 5.654770 6.600764 8.272188 9.365778 44 H 7.148663 8.296918 3.767896 4.598421 6.605081 45 H 7.950915 6.661148 7.482261 9.248857 11.196931 46 H 5.533744 4.945373 4.346698 5.923826 9.469185 47 H 9.689205 8.460578 8.859436 10.691163 13.301576 48 H 7.840861 7.199129 6.450477 8.003928 11.903141 41 42 43 44 45 41 H 0.000000 42 H 6.127719 0.000000 43 H 10.431290 7.513809 0.000000 44 H 5.502441 4.168940 9.341240 0.000000 45 H 11.600567 9.311124 2.266876 10.393101 0.000000 46 H 8.400495 8.023773 4.774195 7.656031 4.295454 47 H 13.147597 11.272062 4.702546 11.668160 2.461195 48 H 10.446498 10.257016 6.322322 9.331719 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617345 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307978539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1528. 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 3.89D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000840 -0.000003139 -0.000001989 2 9 0.000000500 -0.000002422 -0.000000140 3 9 -0.000000353 0.000001272 0.000000641 4 8 -0.000000308 0.000001419 0.000000692 5 7 0.000000001 -0.000001168 0.000003242 6 7 0.000000116 -0.000000193 -0.000001623 7 7 -0.000000203 0.000000266 0.000004084 8 7 -0.000000090 -0.000001336 0.000005318 9 7 -0.000000528 0.000002725 -0.000001150 10 6 -0.000000142 0.000000003 0.000000260 11 6 0.000000169 -0.000000429 -0.000001553 12 6 0.000000206 -0.000001384 0.000001463 13 6 -0.000000181 0.000000339 0.000000383 14 6 -0.000000043 0.000001039 -0.000002722 15 6 0.000000271 -0.000001123 -0.000001672 16 6 0.000000238 -0.000000816 0.000000047 17 6 -0.000000345 0.000001911 0.000000818 18 6 0.000000393 -0.000001129 -0.000001602 19 6 0.000000164 -0.000000618 0.000000312 20 6 -0.000000486 0.000002276 0.000000738 21 6 0.000000202 -0.000002027 0.000003838 22 6 0.000000666 -0.000002779 -0.000001935 23 6 -0.000000264 0.000000952 0.000000644 24 6 0.000000159 -0.000000292 -0.000001642 25 6 -0.000000419 0.000000166 0.000005210 26 6 0.000000373 -0.000001126 -0.000002017 27 6 -0.000000185 0.000001324 -0.000001087 28 6 0.000000204 -0.000000365 -0.000001879 29 6 -0.000000430 0.000002106 -0.000000990 30 6 -0.000000255 0.000001249 -0.000001339 31 6 -0.000000249 0.000002130 -0.000001291 32 1 0.000000434 -0.000001428 -0.000001915 33 1 0.000000220 -0.000001443 0.000001600 34 1 0.000000486 -0.000002567 0.000001014 35 1 -0.000000271 0.000001999 -0.000002402 36 1 -0.000000125 0.000001478 -0.000002678 37 1 0.000000114 0.000000653 -0.000004022 38 1 -0.000000432 0.000001538 0.000001869 39 1 -0.000000678 0.000002915 0.000000839 40 1 0.000000318 -0.000001601 0.000000090 41 1 -0.000000805 0.000003487 0.000000997 42 1 0.000000449 -0.000003133 0.000003426 43 1 0.000000886 -0.000003734 -0.000002101 44 1 -0.000000594 0.000001041 0.000006230 45 1 0.000000650 -0.000002373 -0.000002449 46 1 -0.000000360 0.000001954 -0.000000768 47 1 0.000000343 -0.000000985 -0.000002236 48 1 -0.000000656 0.000003368 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000041 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 1.77D-11 DEPred=-4.69D-11 R=-3.78D-01 Trust test=-3.78D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.23444321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 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-0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.103151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550224 2.613108 2 9 0 -3.555638 -0.925050 1.740160 3 9 0 -6.938566 -0.986892 -1.491870 4 8 0 -0.783422 0.307278 -1.221401 5 7 0 -2.204354 2.004700 0.784781 6 7 0 1.569344 -1.036721 0.238608 7 7 0 -1.995097 2.742741 -0.324940 8 7 0 -3.830431 3.466166 0.764835 9 7 0 8.697225 0.779572 -1.731505 10 6 0 -1.506735 -0.179291 -0.116401 11 6 0 -0.867493 -1.537581 0.291263 12 6 0 -1.388219 0.834172 1.047346 13 6 0 -2.976243 -0.397450 -0.489806 14 6 0 -0.783598 -2.491036 -0.903354 15 6 0 0.498883 -1.349174 0.899717 16 6 0 -3.934662 -0.764739 0.452949 17 6 0 -3.420151 -0.237135 -1.803062 18 6 0 2.669325 -0.932465 1.066501 19 6 0 -5.270032 -0.968935 0.152492 20 6 0 -4.751854 -0.432988 -2.158329 21 6 0 -3.307308 2.438462 1.413056 22 6 0 2.416521 -1.173447 2.389559 23 6 0 -5.651662 -0.795623 -1.169322 24 6 0 3.974133 -0.574150 0.479260 25 6 0 -2.994020 3.608049 -0.292411 26 6 0 5.158278 -0.666253 1.223027 27 6 0 4.034628 -0.132307 -0.848728 28 6 0 6.375586 -0.316937 0.660462 29 6 0 5.247475 0.218018 -1.422697 30 6 0 6.421307 0.127363 -0.666630 31 6 0 7.681997 0.488617 -1.256377 32 1 0 -1.519272 -1.969131 1.058047 33 1 0 -0.343970 1.144544 1.132543 34 1 0 -1.719491 0.407367 1.993878 35 1 0 -0.125534 -2.073278 -1.665980 36 1 0 -1.773749 -2.651109 -1.336013 37 1 0 -0.383480 -3.455180 -0.582680 38 1 0 -1.026868 1.242020 -1.341406 39 1 0 -2.694946 0.040099 -2.559031 40 1 0 -5.980307 -1.249785 0.919847 41 1 0 -5.093312 -0.309554 -3.178869 42 1 0 -3.675441 1.985358 2.323076 43 1 0 3.095860 -1.143150 3.228501 44 1 0 -3.115511 4.364835 -1.053998 45 1 0 5.135492 -1.024497 2.246392 46 1 0 3.117840 -0.065170 -1.422353 47 1 0 7.289727 -0.391414 1.238447 48 1 0 5.291183 0.562121 -2.449915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531032 4.239653 6.295540 0.000000 5 N 4.975616 3.364841 6.045290 2.987483 0.000000 6 N 2.561240 5.341588 8.682256 3.077900 4.877432 7 N 5.885755 4.489167 6.301569 2.864136 1.349065 8 N 7.045244 4.506612 5.880726 4.817464 2.186414 9 N 9.345177 12.848768 15.737083 9.506100 11.255091 10 C 3.802556 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114582 6.351437 2.387200 3.818182 12 C 3.569860 2.876206 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826785 14 C 3.953182 4.138198 6.363367 2.816330 5.007993 15 C 1.744521 4.162375 7.820907 2.981155 4.309196 16 C 5.225501 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611926 3.610848 2.754461 3.633308 18 C 2.534987 6.261312 9.942826 4.323531 5.697284 19 C 6.536945 2.337042 2.342702 4.862712 4.317485 20 C 7.373947 4.107466 2.352166 4.144186 4.592818 21 C 5.820463 3.388492 5.775611 4.225199 1.341412 22 C 1.715252 6.012496 10.130052 5.046902 5.833388 23 C 7.480778 3.588196 1.340426 4.991880 4.852243 24 C 3.981017 7.642673 11.096968 5.128693 6.702053 25 C 7.009186 4.999575 6.173462 4.079810 2.086778 26 C 4.698377 8.733083 12.401899 6.498214 7.844386 27 C 4.972929 8.058717 11.025195 4.852394 6.794119 28 C 6.073655 10.008235 13.503630 7.428489 8.889366 29 C 6.290336 9.423644 12.245661 6.034916 7.974644 30 C 6.755900 10.316959 13.431634 7.228296 8.946118 31 C 8.189583 11.715892 14.696715 8.467433 10.208073 32 H 2.789337 2.387922 6.069236 3.304451 4.041701 33 H 3.266273 3.868751 7.410753 2.536766 2.078903 34 H 3.217821 2.282793 6.429086 3.350262 2.061184 35 H 4.400579 4.968484 6.901301 2.509485 5.192074 36 H 4.818514 3.951866 5.428558 3.121849 5.134174 37 H 3.891691 4.675439 7.063159 3.837187 5.915727 38 H 5.159567 4.537281 6.319720 0.973349 2.547317 39 H 6.419041 4.489471 4.494647 2.348311 3.909146 40 H 6.954449 2.580191 2.608400 5.832409 4.986756 41 H 8.326223 5.190388 2.590312 4.773606 5.423318 42 H 5.678142 2.970627 5.834044 4.872683 2.128573 43 H 2.451377 6.819468 11.090357 6.078996 6.631213 44 H 7.964981 5.998660 6.591545 4.682994 3.127548 45 H 4.424012 8.706428 12.639576 6.988044 8.073765 46 H 4.904938 7.434796 10.098798 3.924149 6.122218 47 H 6.774502 10.870070 14.500122 8.468457 9.802283 48 H 7.116494 9.901245 12.364630 6.202824 8.290197 6 7 8 9 10 6 N 0.000000 7 N 5.225625 0.000000 8 N 7.050565 2.253753 0.000000 9 N 7.614917 10.961671 13.053416 0.000000 10 C 3.213017 2.969892 4.411972 10.375393 0.000000 11 C 2.488334 4.469044 5.834445 10.047120 1.555562 12 C 3.591862 2.427778 3.601611 10.461414 1.547728 13 C 4.647753 3.294029 4.151059 11.798181 1.531822 14 C 2.992564 5.403213 6.895962 10.063236 2.546838 15 C 1.296372 4.946058 6.476778 8.869482 2.534487 16 C 5.514889 4.082823 4.243665 12.912061 2.561590 17 C 5.450029 3.618741 4.525137 12.160165 2.551340 18 C 1.380665 6.099187 7.854030 6.862616 4.405224 19 C 6.840254 4.972894 4.702928 14.201796 3.854640 20 C 6.787292 4.587622 4.959567 13.510374 3.842477 21 C 6.102291 2.198889 1.322884 12.519944 3.526178 22 C 2.315815 6.493645 7.949223 7.761746 4.760265 23 C 7.360932 5.157855 5.022020 14.446033 4.320756 24 C 2.460670 6.876061 8.793004 5.387731 5.527263 25 C 6.533005 1.321992 1.355538 12.114310 4.072706 26 C 3.739890 8.073922 9.903722 4.831544 6.815687 27 C 2.842163 6.700585 8.798394 4.832249 5.589742 28 C 4.878116 8.966660 10.885107 3.509109 7.921707 29 C 4.226459 7.748171 9.886564 3.508772 6.890836 30 C 5.071104 8.820024 10.876343 2.595985 7.953027 31 C 6.475042 9.979719 12.061803 1.158054 9.283234 32 H 3.328726 4.933640 5.913534 10.941379 2.140798 33 H 3.036084 2.721160 4.204825 9.491005 2.159727 34 H 3.997849 3.302552 3.914443 11.069100 2.200616 35 H 2.752184 5.337386 7.093698 9.272762 2.809999 36 H 4.032611 5.492256 6.787087 11.025756 2.769230 37 H 3.215117 6.409209 7.848712 10.085243 3.494362 38 H 3.798607 2.054953 4.152474 9.742896 1.936758 39 H 5.212532 3.575643 4.906663 11.446099 2.725145 40 H 7.583318 5.776820 5.185189 15.052505 4.715147 41 H 7.523224 5.201956 5.603903 13.908989 4.717967 42 H 6.402011 3.226325 2.155210 13.075795 3.916637 43 H 3.358726 7.324270 8.676920 7.724883 5.770725 44 H 7.266051 2.101914 2.151016 12.363409 4.910838 45 H 4.092525 8.464582 10.136510 5.635981 7.100447 46 H 2.469928 5.935555 8.095220 5.651433 4.806790 47 H 5.842849 9.923461 11.779777 3.488964 8.902716 48 H 4.861743 7.896867 10.098116 3.487767 7.225418 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507546 2.889628 3.861742 2.489914 0.000000 16 C 3.167168 3.064996 1.393648 3.840425 4.494161 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425498 5.880541 4.269911 2.216366 19 C 4.441280 4.372692 2.449614 4.853833 5.829520 20 C 4.723229 4.816232 2.436807 4.643014 6.145021 21 C 4.797920 2.527923 3.431164 6.002900 5.394144 22 C 3.914101 4.506453 6.162371 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161706 6.512798 24 C 4.940130 5.573232 7.019832 5.312445 3.585361 25 C 5.598241 3.473894 4.010400 6.515984 6.180259 26 C 6.159327 6.718538 8.317240 6.569415 4.720262 27 C 5.225434 5.825499 7.025058 5.364875 4.127871 28 C 7.354487 7.858206 9.422649 7.643699 5.971466 29 C 6.588826 7.107263 8.299315 6.631933 5.513514 30 C 7.537652 8.026580 9.413854 7.669596 6.301485 31 C 8.921572 9.364580 10.722445 8.981606 7.721616 32 H 1.094993 2.806386 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897558 4.203639 3.033777 35 H 2.160619 4.172502 3.509747 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722375 38 H 3.227567 2.450112 2.685731 3.766534 3.750311 39 H 3.735349 3.917147 2.133605 3.577871 4.908519 40 H 5.159342 5.044443 3.426075 5.645401 6.479983 41 H 5.604232 5.735566 3.423560 5.339519 6.999165 42 H 4.942058 2.860787 3.752194 6.229824 5.529018 43 H 4.948849 5.364159 7.159071 5.825736 3.494276 44 H 6.457696 4.456991 4.797611 7.243168 7.037809 45 H 6.334162 6.888481 8.583718 6.863473 4.839121 46 H 4.581196 5.216589 6.173970 4.623354 3.728219 47 H 8.291628 8.766147 10.410429 8.612450 6.866412 48 H 7.060602 7.544485 8.550623 6.972560 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767540 0.000000 19 C 1.383901 2.789585 7.991879 0.000000 20 C 2.756199 1.392123 8.106966 2.428094 0.000000 21 C 3.402334 4.185089 6.870472 4.129365 4.804864 22 C 6.652446 7.247172 1.368380 8.008083 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911135 7.745838 1.475048 9.258360 9.116998 25 C 4.534495 4.153203 7.384875 5.130979 4.785562 26 C 9.126022 9.106635 2.508039 10.487484 10.473714 27 C 8.099625 7.516347 2.484433 9.395695 8.888629 28 C 10.322055 10.101079 3.778905 11.674912 11.479503 29 C 9.423137 8.687899 3.763852 10.700843 10.047465 30 C 10.454444 9.913559 4.266656 11.771162 11.286217 31 C 11.808449 11.139267 5.704570 13.109707 12.500541 32 H 2.766011 3.846960 4.314984 3.986054 4.811902 33 H 4.123140 4.470985 3.660365 5.449164 5.722577 34 H 2.941985 4.210034 4.681547 4.229805 5.209822 35 H 4.550999 3.774217 4.071749 5.567071 4.933132 36 H 3.380580 2.959061 5.335421 4.155641 3.803337 37 H 4.574046 4.589827 4.289930 5.531752 5.540668 38 H 3.962583 2.851111 4.918154 5.012434 4.165158 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335807 4.693578 7.095684 3.997750 5.204811 43 H 7.568033 8.282263 2.213722 8.915174 9.545097 44 H 5.408737 4.672477 8.125407 5.877643 5.188089 45 H 9.249411 9.498266 2.735433 10.614256 10.840252 46 H 7.331026 6.551324 2.673530 8.582152 7.912587 47 H 11.258032 11.134454 4.655150 12.619841 12.511574 48 H 9.762346 8.771806 4.633909 10.984349 10.096428 21 22 23 24 25 21 C 0.000000 22 C 6.838251 0.000000 23 C 4.756467 8.826322 0.000000 24 C 7.935187 2.536642 9.768460 0.000000 25 C 2.091578 7.702573 5.217697 8.163420 0.000000 26 C 9.018953 3.022462 11.072257 1.401382 9.328782 27 C 8.101145 3.766795 9.714267 1.400870 7.981331 28 C 10.095398 4.404269 12.175054 2.421977 10.203088 29 C 9.282036 4.948108 10.949103 2.422059 8.982878 30 C 10.213336 5.202952 12.118630 2.791746 10.045079 31 C 11.475739 6.616687 13.395645 4.229677 11.164113 32 H 4.769694 4.230426 4.838899 5.697233 5.924826 33 H 3.245657 3.817523 6.102002 4.693261 3.888717 34 H 2.642700 4.445462 5.187966 5.972838 4.134719 35 H 6.321388 4.870230 5.693607 4.863816 6.510943 36 H 5.984389 5.798426 4.302188 6.375510 6.461828 37 H 6.875081 4.677661 5.930525 5.330744 7.535806 38 H 3.770801 5.622411 5.056711 5.623460 3.250872 39 H 4.680235 7.217225 3.372224 7.354259 4.237603 40 H 4.581631 8.524823 2.163075 9.987065 5.829753 41 H 5.641558 9.388892 2.141564 9.781129 5.299649 42 H 1.081186 6.862542 4.882228 8.274462 3.152496 43 H 7.558065 1.079927 9.796977 2.941675 8.488660 44 H 3.135929 8.551844 5.751147 8.775392 1.080509 45 H 9.163373 2.726808 11.317340 2.162018 9.695100 46 H 7.455887 4.031229 8.803508 2.146726 7.219705 47 H 10.969770 5.068015 13.169673 3.406306 11.139780 48 H 9.611309 5.890365 11.100867 3.406729 9.087194 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152683 8.075680 7.531705 8.391817 33 H 5.793263 4.972715 6.892838 6.217070 7.073942 34 H 7.003611 6.440616 8.236072 7.761923 8.569089 35 H 6.184234 4.662855 7.124720 5.846234 6.978728 36 H 7.651231 6.349729 8.708957 7.585315 8.679109 37 H 6.461406 5.534613 7.555061 6.775372 7.690695 38 H 6.962316 5.267850 7.825225 6.357875 7.561289 39 H 8.745057 6.945648 9.631571 8.025271 9.311008 40 H 11.157979 10.231106 12.393772 11.563090 12.578294 41 H 11.162393 9.422328 12.094467 10.502112 11.793587 42 H 9.288474 8.601745 10.444520 9.837314 10.692746 43 H 2.915978 4.304287 4.246653 5.302440 5.276822 44 H 9.947476 8.449314 10.720974 9.341926 10.443042 45 H 1.084498 3.404068 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399602 3.328943 0.000000 34 H 9.947800 2.561955 1.782522 0.000000 35 H 8.227309 3.061646 4.270108 4.699878 0.000000 36 H 9.963702 2.502274 4.748159 4.521658 1.777465 37 H 9.003295 2.488041 4.909278 4.831443 1.774747 38 H 8.741806 4.038728 2.568321 3.507205 3.450934 39 H 10.468000 4.301450 4.513823 4.670693 3.444674 40 H 13.943333 4.520774 6.127508 4.696195 6.453139 41 H 12.943785 5.786140 6.577152 6.217230 5.484375 42 H 12.001838 4.678392 3.636350 2.534595 6.707230 43 H 6.618871 5.166483 4.632387 5.207302 5.932829 44 H 11.473979 6.864973 4.778355 5.186518 7.124871 45 H 4.587330 6.825714 5.997491 7.007481 6.639653 46 H 4.600625 5.592876 4.469343 5.940850 3.822477 47 H 2.674412 8.950988 7.787407 9.076053 8.139439 48 H 2.673186 8.068168 6.702848 8.301855 6.074595 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801385 0.000000 39 H 3.096284 4.633121 2.389500 0.000000 40 H 4.974710 6.200470 5.988231 4.955803 0.000000 41 H 4.460772 6.230383 4.724365 2.501723 4.297704 42 H 6.205013 6.991415 4.582130 5.346061 4.212791 43 H 6.842647 5.654767 6.600755 8.272184 9.365792 44 H 7.148659 8.296913 3.767892 4.598407 6.605080 45 H 7.950919 6.661150 7.482250 9.248849 11.196940 46 H 5.533732 4.945347 4.346712 5.923816 9.469187 47 H 9.689204 8.460571 8.859430 10.691152 13.301583 48 H 7.840848 7.199102 6.450490 8.003916 11.903142 41 42 43 44 45 41 H 0.000000 42 H 6.127673 0.000000 43 H 10.431289 7.513845 0.000000 44 H 5.502426 4.168940 9.341243 0.000000 45 H 11.600562 9.311157 2.266873 10.393100 0.000000 46 H 8.400482 8.023813 4.774198 7.656063 4.295454 47 H 13.147587 11.272106 4.702547 11.668170 2.461194 48 H 10.446480 10.257066 6.322326 9.331759 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6310161065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000661 -0.000003257 -0.000002050 2 9 0.000000448 -0.000002398 -0.000000107 3 9 -0.000000256 0.000001300 0.000000703 4 8 -0.000000485 0.000001438 0.000000666 5 7 -0.000000086 -0.000001088 0.000002763 6 7 0.000000220 -0.000000316 -0.000001487 7 7 -0.000000469 -0.000000156 0.000003655 8 7 -0.000000144 -0.000001130 0.000005217 9 7 -0.000000374 0.000002806 -0.000001217 10 6 0.000000251 -0.000000009 0.000000378 11 6 0.000000134 -0.000000424 -0.000001499 12 6 0.000000194 -0.000001294 0.000001447 13 6 -0.000000105 0.000000420 0.000000289 14 6 -0.000000034 0.000000921 -0.000002818 15 6 0.000000352 -0.000000983 -0.000001632 16 6 0.000000153 -0.000000936 0.000000372 17 6 -0.000000567 0.000001955 0.000000564 18 6 0.000000202 -0.000001080 -0.000001868 19 6 0.000000042 -0.000000584 0.000000198 20 6 -0.000000525 0.000002236 0.000000870 21 6 0.000000423 -0.000002008 0.000004269 22 6 0.000000810 -0.000002730 -0.000001853 23 6 -0.000000211 0.000000996 0.000000440 24 6 0.000000172 -0.000000343 -0.000001610 25 6 -0.000000146 0.000000214 0.000005592 26 6 0.000000407 -0.000001162 -0.000002011 27 6 -0.000000274 0.000001337 -0.000001098 28 6 0.000000207 -0.000000304 -0.000002035 29 6 -0.000000162 0.000002116 -0.000000796 30 6 0.000000042 0.000001355 -0.000001532 31 6 -0.000000819 0.000001957 -0.000001026 32 1 0.000000448 -0.000001438 -0.000001960 33 1 0.000000160 -0.000001414 0.000001618 34 1 0.000000452 -0.000002633 0.000001017 35 1 -0.000000260 0.000002029 -0.000002372 36 1 -0.000000135 0.000001471 -0.000002682 37 1 0.000000111 0.000000684 -0.000004015 38 1 -0.000000424 0.000001549 0.000001907 39 1 -0.000000594 0.000002877 0.000000869 40 1 0.000000341 -0.000001586 0.000000121 41 1 -0.000000781 0.000003467 0.000001062 42 1 0.000000396 -0.000003106 0.000003527 43 1 0.000000952 -0.000003699 -0.000002082 44 1 -0.000000598 0.000001008 0.000006205 45 1 0.000000620 -0.000002405 -0.000002477 46 1 -0.000000378 0.000001957 -0.000000743 47 1 0.000000324 -0.000000997 -0.000002251 48 1 -0.000000695 0.000003388 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000096 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -5.82D-11 DEPred=-1.10D-11 R= 5.28D+00 Trust test= 5.28D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.18783813D-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: 0.21882 0.78118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 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2.04885 -0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 0.00000 2.26350 A6 1.95010 -0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 -0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 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-2.94496 D43 1.25780 -0.00000 -0.00000 0.00000 -0.00000 1.25780 D44 -0.85350 -0.00000 -0.00000 0.00000 -0.00000 -0.85350 D45 -0.83213 -0.00000 -0.00000 0.00000 -0.00000 -0.83213 D46 -2.91255 0.00000 -0.00000 0.00000 -0.00000 -2.91256 D47 1.25933 0.00000 -0.00000 0.00000 -0.00000 1.25933 D48 -3.04281 0.00000 0.00000 -0.00000 0.00000 -3.04281 D49 0.09997 0.00000 0.00000 0.00000 0.00000 0.09997 D50 1.18203 0.00000 0.00000 0.00000 0.00000 1.18203 D51 -1.95837 0.00000 0.00000 0.00000 0.00000 -1.95837 D52 -0.93679 -0.00000 0.00000 -0.00000 0.00000 -0.93679 D53 2.20599 -0.00000 0.00000 0.00000 0.00000 2.20600 D54 1.10601 -0.00000 0.00000 -0.00000 0.00000 1.10601 D55 -0.99515 -0.00000 0.00000 -0.00000 0.00000 -0.99515 D56 -3.08743 -0.00000 0.00000 -0.00000 0.00000 -3.08742 D57 -1.06322 0.00000 0.00000 -0.00000 0.00000 -1.06321 D58 3.11881 0.00000 0.00000 -0.00000 0.00000 3.11881 D59 1.02653 0.00000 0.00000 -0.00000 0.00000 1.02653 D60 -3.12899 0.00000 0.00000 -0.00000 0.00000 -3.12899 D61 1.05303 0.00000 0.00000 -0.00000 0.00000 1.05303 D62 -1.03924 0.00000 0.00000 -0.00000 0.00000 -1.03924 D63 1.86191 0.00000 0.00000 -0.00000 0.00000 1.86191 D64 -1.28312 0.00000 0.00000 -0.00000 0.00000 -1.28312 D65 -2.25654 0.00000 0.00000 -0.00000 0.00000 -2.25654 D66 0.88161 0.00000 0.00000 -0.00000 0.00000 0.88162 D67 -0.17298 0.00000 0.00000 -0.00000 0.00000 -0.17298 D68 2.96518 0.00000 0.00000 -0.00000 0.00000 2.96518 D69 0.00758 0.00000 -0.00000 0.00000 -0.00000 0.00758 D70 3.14040 -0.00000 -0.00000 0.00000 0.00000 3.14040 D71 -3.13515 0.00000 -0.00000 0.00000 -0.00000 -3.13516 D72 -0.00233 -0.00000 -0.00000 0.00000 -0.00000 -0.00233 D73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D74 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D75 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13277 0.00000 0.00000 -0.00000 0.00000 -3.13277 D77 3.13594 -0.00000 0.00000 -0.00000 0.00000 3.13594 D78 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13698 0.00000 -0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13967 0.00000 0.00000 -0.00000 0.00000 -3.13967 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12667 0.00000 0.00000 0.00000 0.00000 -3.12667 D87 3.13891 -0.00000 -0.00000 0.00000 -0.00000 3.13891 D88 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95729 0.00000 0.00001 0.00001 0.00002 -2.95728 D90 0.18437 0.00000 0.00001 0.00001 0.00002 0.18438 D91 0.19243 0.00000 0.00001 0.00001 0.00002 0.19244 D92 -2.94910 0.00000 0.00001 0.00001 0.00002 -2.94908 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 -0.00000 0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 -0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 -0.00000 0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13350 0.00000 0.00000 -0.00000 0.00000 -3.13350 D102 0.02103 0.00000 0.00000 0.00000 0.00000 0.02103 D103 0.00803 0.00000 0.00000 -0.00000 0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13521 D106 -0.00350 -0.00000 -0.00000 0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D111 3.12441 0.00000 -0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 0.00000 -0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13412 0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.153637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550231 2.613105 2 9 0 -3.555636 -0.925042 1.740164 3 9 0 -6.938572 -0.986894 -1.491858 4 8 0 -0.783426 0.307268 -1.221411 5 7 0 -2.204347 2.004700 0.784770 6 7 0 1.569342 -1.036725 0.238606 7 7 0 -1.995099 2.742731 -0.324960 8 7 0 -3.830408 3.466183 0.764839 9 7 0 8.697222 0.779590 -1.731493 10 6 0 -1.506735 -0.179296 -0.116408 11 6 0 -0.867495 -1.537586 0.291259 12 6 0 -1.388214 0.834171 1.047335 13 6 0 -2.976246 -0.397455 -0.489806 14 6 0 -0.783599 -2.491043 -0.903356 15 6 0 0.498881 -1.349179 0.899715 16 6 0 -3.934663 -0.764736 0.452953 17 6 0 -3.420156 -0.237146 -1.803063 18 6 0 2.669322 -0.932469 1.066501 19 6 0 -5.270034 -0.968931 0.152500 20 6 0 -4.751861 -0.432998 -2.158325 21 6 0 -3.307286 2.438478 1.413059 22 6 0 2.416518 -1.173452 2.389559 23 6 0 -5.651667 -0.795626 -1.169314 24 6 0 3.974130 -0.574150 0.479262 25 6 0 -2.994011 3.608051 -0.292419 26 6 0 5.158276 -0.666269 1.223024 27 6 0 4.034623 -0.132286 -0.848719 28 6 0 6.375585 -0.316949 0.660462 29 6 0 5.247471 0.218044 -1.422685 30 6 0 6.421304 0.127372 -0.666622 31 6 0 7.681994 0.488632 -1.256367 32 1 0 -1.519274 -1.969135 1.058044 33 1 0 -0.343964 1.144540 1.132528 34 1 0 -1.719484 0.407369 1.993869 35 1 0 -0.125532 -2.073287 -1.665981 36 1 0 -1.773750 -2.651114 -1.336017 37 1 0 -0.383484 -3.455187 -0.582680 38 1 0 -1.026872 1.242009 -1.341419 39 1 0 -2.694952 0.040082 -2.559034 40 1 0 -5.980308 -1.249775 0.919858 41 1 0 -5.093321 -0.309569 -3.178865 42 1 0 -3.675410 1.985384 2.323088 43 1 0 3.095856 -1.143152 3.228500 44 1 0 -3.115506 4.364834 -1.054009 45 1 0 5.135491 -1.024531 2.246384 46 1 0 3.117835 -0.065136 -1.422341 47 1 0 7.289727 -0.391439 1.238444 48 1 0 5.291178 0.562164 -2.449898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445414 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531037 4.239653 6.295540 0.000000 5 N 4.975619 3.364840 6.045292 2.987483 0.000000 6 N 2.561240 5.341586 8.682257 3.077902 4.877426 7 N 5.885760 4.489161 6.301562 2.864133 1.349064 8 N 7.045242 4.506619 5.880753 4.817472 2.186414 9 N 9.345176 12.848762 15.737088 9.506101 11.255074 10 C 3.802558 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387200 3.818183 12 C 3.569863 2.876206 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826786 14 C 3.953181 4.138205 6.363371 2.816328 5.007993 15 C 1.744520 4.162373 7.820906 2.981158 4.309194 16 C 5.225498 1.351396 3.585403 3.725987 3.282358 17 C 6.219730 3.611926 3.610847 2.754461 3.633310 18 C 2.534987 6.261308 9.942826 4.323535 5.697278 19 C 6.536940 2.337041 2.342702 4.862712 4.317485 20 C 7.373945 4.107466 2.352166 4.144186 4.592821 21 C 5.820460 3.388501 5.775634 4.225205 1.341412 22 C 1.715252 6.012490 10.130049 5.046907 5.833386 23 C 7.480774 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642668 11.096970 5.128697 6.702043 25 C 7.009188 4.999575 6.173470 4.079814 2.086778 26 C 4.698377 8.733079 12.401900 6.498220 7.844385 27 C 4.972928 8.058711 11.025199 4.852392 6.794097 28 C 6.073654 10.008231 13.503632 7.428495 8.889361 29 C 6.290336 9.423638 12.245665 6.034914 7.974622 30 C 6.755900 10.316954 13.431638 7.228298 8.946103 31 C 8.189583 11.715886 14.696720 8.467434 10.208057 32 H 2.789336 2.387925 6.069233 3.304451 4.041703 33 H 3.266278 3.868750 7.410754 2.536766 2.078903 34 H 3.217820 2.282792 6.429086 3.350262 2.061184 35 H 4.400577 4.968491 6.901310 2.509484 5.192074 36 H 4.818513 3.951877 5.428564 3.121843 5.134175 37 H 3.891689 4.675445 7.063162 3.837186 5.915727 38 H 5.159573 4.537280 6.319718 0.973349 2.547317 39 H 6.419041 4.489470 4.494647 2.348309 3.909148 40 H 6.954443 2.580191 2.608400 5.832409 4.986756 41 H 8.326222 5.190388 2.590311 4.773605 5.423321 42 H 5.678135 2.970644 5.834079 4.872692 2.128573 43 H 2.451378 6.819462 11.090353 6.079001 6.631210 44 H 7.964985 5.998659 6.591551 4.682997 3.127547 45 H 4.424012 8.706426 12.639576 6.988052 8.073771 46 H 4.904937 7.434789 10.098801 3.924142 6.122187 47 H 6.774502 10.870067 14.500124 8.468464 9.802283 48 H 7.116493 9.901238 12.364635 6.202819 8.290168 6 7 8 9 10 6 N 0.000000 7 N 5.225623 0.000000 8 N 7.050560 2.253753 0.000000 9 N 7.614917 10.961660 13.053389 0.000000 10 C 3.213016 2.969889 4.411980 10.375390 0.000000 11 C 2.488334 4.469042 5.834453 10.047120 1.555562 12 C 3.591856 2.427778 3.601611 10.461399 1.547727 13 C 4.647754 3.294023 4.151075 11.798181 1.531822 14 C 2.992565 5.403209 6.895974 10.063241 2.546839 15 C 1.296372 4.946059 6.476777 8.869482 2.534488 16 C 5.514888 4.082816 4.243680 12.912059 2.561590 17 C 5.450030 3.618736 4.525160 12.160170 2.551340 18 C 1.380664 6.099187 7.854020 6.862616 4.405223 19 C 6.840254 4.972887 4.702948 14.201795 3.854640 20 C 6.787294 4.587616 4.959594 13.510380 3.842477 21 C 6.102285 2.198889 1.322884 12.519917 3.526187 22 C 2.315815 6.493648 7.949214 7.761745 4.760266 23 C 7.360933 5.157848 5.022046 14.446036 4.320756 24 C 2.460670 6.876058 8.792990 5.387731 5.527262 25 C 6.533003 1.321992 1.355537 12.114292 4.072710 26 C 3.739889 8.073929 9.903714 4.831544 6.815688 27 C 2.842165 6.700568 8.798368 4.832249 5.589736 28 C 4.878116 8.966663 10.885094 3.509109 7.921707 29 C 4.226461 7.748153 9.886534 3.508771 6.890831 30 C 5.071104 8.820016 10.876321 2.595985 7.953024 31 C 6.475042 9.979710 12.061778 1.158054 9.283231 32 H 3.328726 4.933639 5.913543 10.941380 2.140798 33 H 3.036075 2.721164 4.204820 9.490987 2.159727 34 H 3.997841 3.302552 3.914442 11.069085 2.200615 35 H 2.752183 5.337382 7.093710 9.272766 2.810000 36 H 4.032611 5.492249 6.787103 11.025760 2.769229 37 H 3.215120 6.409206 7.848723 10.085253 3.494362 38 H 3.798609 2.054951 4.152480 9.742894 1.936758 39 H 5.212534 3.575639 4.906685 11.446105 2.725144 40 H 7.583317 5.776813 5.185206 15.052503 4.715148 41 H 7.523227 5.201951 5.603932 13.908998 4.717967 42 H 6.402002 3.226326 2.155210 13.075764 3.916648 43 H 3.358726 7.324274 8.676908 7.724880 5.770726 44 H 7.266050 2.101914 2.151016 12.363393 4.910841 45 H 4.092523 8.464597 10.136510 5.635981 7.100449 46 H 2.469931 5.935525 8.095187 5.651433 4.806781 47 H 5.842848 9.923470 11.779769 3.488965 8.902717 48 H 4.861745 7.896839 10.098079 3.487767 7.225411 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902282 3.059712 0.000000 15 C 1.507547 2.889625 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840431 4.494160 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425492 5.880541 4.269912 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829519 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797927 2.527923 3.431181 6.002912 5.394143 22 C 3.914101 4.506450 6.162371 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161711 6.512798 24 C 4.940130 5.573223 7.019832 5.312447 3.585361 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159326 6.718536 8.317241 6.569412 4.720261 27 C 5.225436 5.825481 7.025057 5.364884 4.127872 28 C 7.354486 7.858201 9.422650 7.643698 5.971465 29 C 6.588827 7.107245 8.299314 6.631942 5.513515 30 C 7.537653 8.026568 9.413854 7.669600 6.301485 31 C 8.921572 9.364566 10.722445 8.981611 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897557 4.203640 3.033773 35 H 2.160619 4.172501 3.509753 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722376 38 H 3.227567 2.450112 2.685730 3.766531 3.750315 39 H 3.735347 3.917147 2.133605 3.577868 4.908519 40 H 5.159344 5.044443 3.426075 5.645408 6.479982 41 H 5.604230 5.735567 3.423561 5.339520 6.999166 42 H 4.942069 2.860788 3.752217 6.229841 5.529015 43 H 4.948849 5.364156 7.159070 5.825737 3.494276 44 H 6.457698 4.456991 4.797615 7.243172 7.037810 45 H 6.334159 6.888485 8.583719 6.863464 4.839119 46 H 4.581199 5.216563 6.173967 4.623370 3.728221 47 H 8.291627 8.766145 10.410431 8.612446 6.866411 48 H 7.060605 7.544462 8.550621 6.972573 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402350 4.185110 6.870460 4.129385 4.804889 22 C 6.652442 7.247173 1.368380 8.008080 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745841 1.475048 9.258358 9.117001 25 C 4.534499 4.153214 7.384871 5.130984 4.785574 26 C 9.126021 9.106638 2.508039 10.487482 10.473718 27 C 8.099622 7.516350 2.484433 9.395694 8.888633 28 C 10.322053 10.101083 3.778904 11.674911 11.479507 29 C 9.423134 8.687903 3.763852 10.700843 10.047470 30 C 10.454442 9.913563 4.266656 11.771161 11.286222 31 C 11.808447 11.139271 5.704570 13.109707 12.500546 32 H 2.766010 3.846956 4.314984 3.986053 4.811898 33 H 4.123140 4.470986 3.660357 5.449164 5.722578 34 H 2.941984 4.210034 4.681538 4.229805 5.209822 35 H 4.551007 3.774222 4.071748 5.567079 4.933139 36 H 3.380589 2.959059 5.335421 4.155650 3.803337 37 H 4.574050 4.589826 4.289933 5.531757 5.540668 38 H 3.962581 2.851110 4.918158 5.012432 4.165156 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335833 4.693604 7.095668 3.997781 5.204842 43 H 7.568028 8.282264 2.213721 8.915169 9.545096 44 H 5.408738 4.672485 8.125405 5.877645 5.188098 45 H 9.249410 9.498268 2.735433 10.614254 10.840254 46 H 7.331023 6.551325 2.673530 8.582151 7.912591 47 H 11.258032 11.134459 4.655150 12.619840 12.511578 48 H 9.762343 8.771809 4.633909 10.984349 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838240 0.000000 23 C 4.756490 8.826320 0.000000 24 C 7.935171 2.536642 9.768461 0.000000 25 C 2.091578 7.702571 5.217705 8.163412 0.000000 26 C 9.018942 3.022462 11.072258 1.401382 9.328783 27 C 8.101118 3.766794 9.714269 1.400870 7.981310 28 C 10.095384 4.404269 12.175056 2.421977 10.203085 29 C 9.282006 4.948106 10.949106 2.422059 8.982855 30 C 10.213313 5.202951 12.118633 2.791746 10.045065 31 C 11.475714 6.616686 13.395648 4.229676 11.164097 32 H 4.769704 4.230426 4.838896 5.697233 5.924830 33 H 3.245651 3.817522 6.102002 4.693249 3.888716 34 H 2.642699 4.445456 5.187965 5.972827 4.134719 35 H 6.321398 4.870229 5.693616 4.863817 6.510948 36 H 5.984405 5.798426 4.302193 6.375511 6.461833 37 H 6.875092 4.677663 5.930527 5.330750 7.535811 38 H 3.770806 5.622418 5.056709 5.623463 3.250876 39 H 4.680254 7.217227 3.372224 7.354263 4.237615 40 H 4.581648 8.524818 2.163075 9.987063 5.829756 41 H 5.641582 9.388893 2.141564 9.781133 5.299662 42 H 1.081186 6.862525 4.882262 8.274442 3.152496 43 H 7.558051 1.079927 9.796974 2.941673 8.488657 44 H 3.135929 8.551845 5.751153 8.775387 1.080509 45 H 9.163370 2.726810 11.317339 2.162018 9.695110 46 H 7.455854 4.031227 8.803510 2.146726 7.219674 47 H 10.969759 5.068015 13.169675 3.406306 11.139782 48 H 9.611273 5.890363 11.100871 3.406729 9.087162 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152685 8.075679 7.531707 8.391817 33 H 5.793261 4.972691 6.892832 6.217045 7.073926 34 H 7.003606 6.440597 8.236064 7.761904 8.569075 35 H 6.184229 4.662864 7.124717 5.846243 6.978731 36 H 7.651228 6.349737 8.708956 7.585323 8.679112 37 H 6.461404 5.534629 7.555061 6.775389 7.690703 38 H 6.962324 5.267844 7.825231 6.357868 7.561289 39 H 8.745062 6.945652 9.631577 8.025276 9.311014 40 H 11.157977 10.231104 12.393770 11.563088 12.578292 41 H 11.162397 9.422334 12.094473 10.502120 11.793595 42 H 9.288457 8.601716 10.444499 9.837282 10.692718 43 H 2.915979 4.304284 4.246653 5.302436 5.276819 44 H 9.947480 8.449295 10.720975 9.341904 10.443031 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399585 3.328945 0.000000 34 H 9.947785 2.561958 1.782522 0.000000 35 H 8.227313 3.061646 4.270103 4.699877 0.000000 36 H 9.963706 2.502275 4.748157 4.521660 1.777465 37 H 9.003304 2.488040 4.909276 4.831443 1.774747 38 H 8.741805 4.038729 2.568322 3.507205 3.450933 39 H 10.468006 4.301445 4.513824 4.670693 3.444676 40 H 13.943331 4.520773 6.127507 4.696195 6.453149 41 H 12.943793 5.786135 6.577153 6.217230 5.484381 42 H 12.001808 4.678406 3.636343 2.534593 6.707244 43 H 6.618868 5.166483 4.632385 5.207296 5.932828 44 H 11.473965 6.864975 4.778356 5.186518 7.124876 45 H 4.587330 6.825711 5.997497 7.007481 6.639643 46 H 4.600625 5.592879 4.469309 5.940826 3.822494 47 H 2.674411 8.950987 7.787405 9.076048 8.139433 48 H 2.673186 8.068171 6.702817 8.301832 6.074609 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801384 0.000000 39 H 3.096276 4.633117 2.389499 0.000000 40 H 4.974721 6.200475 5.988229 4.955803 0.000000 41 H 4.460770 6.230381 4.724363 2.501723 4.297704 42 H 6.205037 6.991429 4.582137 5.346084 4.212821 43 H 6.842648 5.654768 6.600761 8.272186 9.365785 44 H 7.148662 8.296916 3.767895 4.598417 6.605080 45 H 7.950911 6.661139 7.482263 9.248854 11.196936 46 H 5.533745 4.945372 4.346696 5.923819 9.469185 47 H 9.689200 8.460568 8.859439 10.691158 13.301581 48 H 7.840860 7.199125 6.450478 8.003921 11.903141 41 42 43 44 45 41 H 0.000000 42 H 6.127705 0.000000 43 H 10.431290 7.513824 0.000000 44 H 5.502437 4.168940 9.341243 0.000000 45 H 11.600564 9.311147 2.266878 10.393113 0.000000 46 H 8.400488 8.023780 4.774194 7.656033 4.295454 47 H 13.147593 11.272088 4.702548 11.668176 2.461195 48 H 10.446489 10.257030 6.322322 9.331727 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307547606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000787 -0.000003121 -0.000001992 2 9 0.000000485 -0.000002416 -0.000000141 3 9 -0.000000331 0.000001275 0.000000653 4 8 -0.000000353 0.000001429 0.000000681 5 7 -0.000000038 -0.000001144 0.000003098 6 7 0.000000150 -0.000000191 -0.000001601 7 7 -0.000000164 0.000000237 0.000004037 8 7 -0.000000051 -0.000001228 0.000005327 9 7 -0.000000488 0.000002751 -0.000001165 10 6 -0.000000036 -0.000000007 0.000000298 11 6 0.000000150 -0.000000411 -0.000001555 12 6 0.000000203 -0.000001368 0.000001460 13 6 -0.000000166 0.000000349 0.000000373 14 6 -0.000000047 0.000000997 -0.000002760 15 6 0.000000332 -0.000001107 -0.000001638 16 6 0.000000238 -0.000000861 0.000000152 17 6 -0.000000403 0.000001935 0.000000749 18 6 0.000000313 -0.000001111 -0.000001671 19 6 0.000000132 -0.000000612 0.000000286 20 6 -0.000000512 0.000002267 0.000000760 21 6 0.000000240 -0.000002065 0.000003909 22 6 0.000000694 -0.000002804 -0.000001920 23 6 -0.000000240 0.000000975 0.000000582 24 6 0.000000162 -0.000000304 -0.000001624 25 6 -0.000000453 0.000000089 0.000005255 26 6 0.000000392 -0.000001129 -0.000001998 27 6 -0.000000222 0.000001320 -0.000001110 28 6 0.000000191 -0.000000328 -0.000001935 29 6 -0.000000319 0.000002098 -0.000000934 30 6 -0.000000147 0.000001290 -0.000001399 31 6 -0.000000429 0.000002064 -0.000001219 32 1 0.000000426 -0.000001431 -0.000001923 33 1 0.000000195 -0.000001430 0.000001599 34 1 0.000000479 -0.000002600 0.000001026 35 1 -0.000000267 0.000002009 -0.000002394 36 1 -0.000000131 0.000001473 -0.000002680 37 1 0.000000115 0.000000664 -0.000004020 38 1 -0.000000420 0.000001541 0.000001884 39 1 -0.000000659 0.000002905 0.000000838 40 1 0.000000323 -0.000001602 0.000000101 41 1 -0.000000796 0.000003483 0.000001021 42 1 0.000000419 -0.000003136 0.000003452 43 1 0.000000905 -0.000003731 -0.000002096 44 1 -0.000000588 0.000001033 0.000006231 45 1 0.000000636 -0.000002368 -0.000002456 46 1 -0.000000369 0.000001942 -0.000000765 47 1 0.000000336 -0.000000979 -0.000002229 48 1 -0.000000673 0.000003358 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000024 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 1.36D-12 DEPred=-4.15D-11 R=-3.28D-02 Trust test=-3.28D-02 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.26458147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80853 0.19147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 0.00000 1.87576 A3 2.09782 -0.00000 -0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 -0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 -0.00000 -0.00000 0.00000 0.00000 1.92743 A22 1.89917 0.00000 -0.00000 0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 -0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 0.00000 0.00000 1.89553 A36 1.98878 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-3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.136698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550230 2.613104 2 9 0 -3.555636 -0.925046 1.740162 3 9 0 -6.938572 -0.986894 -1.491859 4 8 0 -0.783427 0.307270 -1.221411 5 7 0 -2.204348 2.004699 0.784772 6 7 0 1.569342 -1.036724 0.238605 7 7 0 -1.995101 2.742732 -0.324956 8 7 0 -3.830408 3.466184 0.764846 9 7 0 8.697223 0.779586 -1.731494 10 6 0 -1.506736 -0.179296 -0.116408 11 6 0 -0.867494 -1.537586 0.291257 12 6 0 -1.388215 0.834170 1.047336 13 6 0 -2.976246 -0.397454 -0.489807 14 6 0 -0.783598 -2.491041 -0.903359 15 6 0 0.498881 -1.349179 0.899714 16 6 0 -3.934663 -0.764738 0.452952 17 6 0 -3.420157 -0.237143 -1.803063 18 6 0 2.669322 -0.932468 1.066500 19 6 0 -5.270034 -0.968933 0.152498 20 6 0 -4.751861 -0.432995 -2.158326 21 6 0 -3.307286 2.438478 1.413064 22 6 0 2.416517 -1.173452 2.389558 23 6 0 -5.651667 -0.795626 -1.169315 24 6 0 3.974130 -0.574150 0.479262 25 6 0 -2.994012 3.608053 -0.292414 26 6 0 5.158275 -0.666257 1.223028 27 6 0 4.034626 -0.132299 -0.848724 28 6 0 6.375584 -0.316938 0.660466 29 6 0 5.247474 0.218030 -1.422690 30 6 0 6.421305 0.127370 -0.666623 31 6 0 7.681995 0.488629 -1.256367 32 1 0 -1.519274 -1.969136 1.058041 33 1 0 -0.343965 1.144539 1.132531 34 1 0 -1.719486 0.407367 1.993870 35 1 0 -0.125531 -2.073283 -1.665984 36 1 0 -1.773748 -2.651112 -1.336021 37 1 0 -0.383482 -3.455185 -0.582684 38 1 0 -1.026873 1.242012 -1.341417 39 1 0 -2.694953 0.040087 -2.559034 40 1 0 -5.980307 -1.249779 0.919856 41 1 0 -5.093321 -0.309565 -3.178865 42 1 0 -3.675410 1.985383 2.323092 43 1 0 3.095855 -1.143153 3.228500 44 1 0 -3.115506 4.364837 -1.054003 45 1 0 5.135488 -1.024508 2.246392 46 1 0 3.117838 -0.065158 -1.422349 47 1 0 7.289724 -0.391418 1.238451 48 1 0 5.291182 0.562139 -2.449906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445413 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531036 4.239654 6.295540 0.000000 5 N 4.975616 3.364841 6.045292 2.987483 0.000000 6 N 2.561240 5.341587 8.682257 3.077903 4.877427 7 N 5.885758 4.489162 6.301562 2.864133 1.349064 8 N 7.045240 4.506622 5.880758 4.817473 2.186414 9 N 9.345177 12.848763 15.737089 9.506103 11.255077 10 C 3.802557 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387200 3.818183 12 C 3.569861 2.876206 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826786 14 C 3.953181 4.138205 6.363372 2.816328 5.007993 15 C 1.744520 4.162373 7.820906 2.981158 4.309194 16 C 5.225497 1.351396 3.585403 3.725988 3.282358 17 C 6.219730 3.611926 3.610847 2.754460 3.633310 18 C 2.534987 6.261308 9.942826 4.323535 5.697278 19 C 6.536940 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592820 21 C 5.820457 3.388504 5.775637 4.225206 1.341412 22 C 1.715252 6.012490 10.130049 5.046907 5.833385 23 C 7.480774 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642669 11.096970 5.128697 6.702045 25 C 7.009186 4.999577 6.173472 4.079815 2.086778 26 C 4.698377 8.733078 12.401900 6.498220 7.844380 27 C 4.972929 8.058713 11.025200 4.852396 6.794106 28 C 6.073655 10.008230 13.503632 7.428494 8.889358 29 C 6.290336 9.423640 12.245666 6.034918 7.974630 30 C 6.755900 10.316955 13.431639 7.228300 8.946106 31 C 8.189583 11.715887 14.696721 8.467436 10.208061 32 H 2.789336 2.387925 6.069233 3.304451 4.041703 33 H 3.266275 3.868750 7.410754 2.536767 2.078903 34 H 3.217818 2.282792 6.429085 3.350262 2.061184 35 H 4.400577 4.968491 6.901310 2.509484 5.192073 36 H 4.818514 3.951877 5.428565 3.121843 5.134176 37 H 3.891690 4.675445 7.063163 3.837186 5.915727 38 H 5.159572 4.537281 6.319719 0.973349 2.547317 39 H 6.419041 4.489470 4.494647 2.348309 3.909148 40 H 6.954443 2.580191 2.608400 5.832409 4.986757 41 H 8.326221 5.190388 2.590311 4.773605 5.423321 42 H 5.678133 2.970648 5.834082 4.872692 2.128573 43 H 2.451378 6.819461 11.090353 6.079001 6.631209 44 H 7.964983 5.998660 6.591553 4.682997 3.127547 45 H 4.424012 8.706423 12.639576 6.988050 8.073762 46 H 4.904937 7.434793 10.098803 3.924149 6.122203 47 H 6.774502 10.870065 14.500124 8.468462 9.802276 48 H 7.116493 9.901241 12.364637 6.202824 8.290181 6 7 8 9 10 6 N 0.000000 7 N 5.225624 0.000000 8 N 7.050561 2.253753 0.000000 9 N 7.614917 10.961664 13.053392 0.000000 10 C 3.213016 2.969888 4.411982 10.375391 0.000000 11 C 2.488334 4.469042 5.834454 10.047120 1.555562 12 C 3.591857 2.427778 3.601611 10.461402 1.547727 13 C 4.647755 3.294024 4.151078 11.798182 1.531823 14 C 2.992565 5.403209 6.895976 10.063238 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082816 4.243684 12.912060 2.561590 17 C 5.450031 3.618735 4.525163 12.160171 2.551339 18 C 1.380664 6.099187 7.854019 6.862616 4.405224 19 C 6.840254 4.972887 4.702952 14.201796 3.854640 20 C 6.787295 4.587615 4.959598 13.510381 3.842477 21 C 6.102285 2.198889 1.322884 12.519920 3.526188 22 C 2.315815 6.493647 7.949213 7.761745 4.760265 23 C 7.360933 5.157848 5.022050 14.446037 4.320756 24 C 2.460670 6.876059 8.792990 5.387731 5.527262 25 C 6.533004 1.321992 1.355537 12.114295 4.072711 26 C 3.739890 8.073924 9.903707 4.831544 6.815687 27 C 2.842164 6.700577 8.798377 4.832249 5.589739 28 C 4.878116 8.966660 10.885089 3.509109 7.921707 29 C 4.226460 7.748162 9.886544 3.508771 6.890834 30 C 5.071104 8.820019 10.876323 2.595985 7.953026 31 C 6.475042 9.979713 12.061780 1.158054 9.283232 32 H 3.328726 4.933639 5.913545 10.941379 2.140798 33 H 3.036076 2.721164 4.204820 9.490991 2.159727 34 H 3.997842 3.302551 3.914442 11.069088 2.200615 35 H 2.752183 5.337382 7.093711 9.272764 2.810000 36 H 4.032611 5.492250 6.787106 11.025758 2.769229 37 H 3.215119 6.409205 7.848725 10.085249 3.494362 38 H 3.798610 2.054950 4.152481 9.742896 1.936758 39 H 5.212535 3.575638 4.906687 11.446106 2.725144 40 H 7.583317 5.776813 5.185210 15.052504 4.715148 41 H 7.523227 5.201950 5.603935 13.908999 4.717967 42 H 6.402003 3.226326 2.155210 13.075766 3.916649 43 H 3.358726 7.324273 8.676906 7.724881 5.770725 44 H 7.266051 2.101914 2.151016 12.363397 4.910841 45 H 4.092524 8.464587 10.136498 5.635981 7.100447 46 H 2.469929 5.935542 8.095204 5.651433 4.806787 47 H 5.842849 9.923463 11.779759 3.488965 8.902716 48 H 4.861744 7.896854 10.098094 3.487767 7.225415 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507547 2.889625 3.861742 2.489914 0.000000 16 C 3.167170 3.064996 1.393648 3.840431 4.494160 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425492 5.880541 4.269912 2.216366 19 C 4.441281 4.372692 2.449614 4.853840 5.829519 20 C 4.723228 4.816232 2.436807 4.643017 6.145021 21 C 4.797928 2.527923 3.431183 6.002913 5.394143 22 C 3.914102 4.506450 6.162371 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161711 6.512798 24 C 4.940130 5.573224 7.019833 5.312446 3.585361 25 C 5.598245 3.473894 4.010407 6.515990 6.180260 26 C 6.159327 6.718533 8.317241 6.569415 4.720262 27 C 5.225435 5.825488 7.025059 5.364879 4.127872 28 C 7.354487 7.858199 9.422650 7.643700 5.971466 29 C 6.588827 7.107251 8.299317 6.631937 5.513514 30 C 7.537653 8.026570 9.413855 7.669599 6.301485 31 C 8.921572 9.364569 10.722446 8.981609 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897556 4.203640 3.033773 35 H 2.160619 4.172501 3.509753 1.090490 2.738069 36 H 2.170086 4.239837 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722376 38 H 3.227567 2.450112 2.685730 3.766531 3.750314 39 H 3.735347 3.917147 2.133605 3.577869 4.908520 40 H 5.159344 5.044443 3.426075 5.645408 6.479982 41 H 5.604231 5.735567 3.423561 5.339521 6.999166 42 H 4.942070 2.860788 3.752219 6.229843 5.529016 43 H 4.948849 5.364155 7.159070 5.825737 3.494276 44 H 6.457699 4.456991 4.797616 7.243172 7.037810 45 H 6.334161 6.888478 8.583718 6.863470 4.839120 46 H 4.581197 5.216575 6.173971 4.623360 3.728220 47 H 8.291628 8.766141 10.410430 8.612450 6.866411 48 H 7.060603 7.544471 8.550624 6.972565 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767542 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402353 4.185112 6.870460 4.129389 4.804891 22 C 6.652442 7.247173 1.368381 8.008079 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745842 1.475048 9.258359 9.117002 25 C 4.534500 4.153215 7.384871 5.130986 4.785575 26 C 9.126020 9.106638 2.508039 10.487482 10.473718 27 C 8.099624 7.516352 2.484433 9.395696 8.888635 28 C 10.322053 10.101083 3.778905 11.674911 11.479507 29 C 9.423136 8.687905 3.763852 10.700844 10.047472 30 C 10.454443 9.913564 4.266656 11.771162 11.286223 31 C 11.808448 11.139272 5.704570 13.109708 12.500547 32 H 2.766010 3.846956 4.314984 3.986053 4.811898 33 H 4.123140 4.470986 3.660357 5.449164 5.722578 34 H 2.941984 4.210033 4.681538 4.229804 5.209821 35 H 4.551007 3.774223 4.071748 5.567080 4.933140 36 H 3.380589 2.959060 5.335421 4.155650 3.803339 37 H 4.574050 4.589827 4.289932 5.531757 5.540669 38 H 3.962581 2.851110 4.918158 5.012432 4.165156 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839240 2.167384 8.869598 3.400585 1.083204 42 H 3.335836 4.693606 7.095668 3.997785 5.204845 43 H 7.568028 8.282264 2.213722 8.915169 9.545096 44 H 5.408740 4.672486 8.125405 5.877647 5.188099 45 H 9.249408 9.498268 2.735433 10.614253 10.840254 46 H 7.331026 6.551328 2.673530 8.582153 7.912593 47 H 11.258030 11.134458 4.655150 12.619839 12.511578 48 H 9.762346 8.771812 4.633909 10.984351 10.096436 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756493 8.826320 0.000000 24 C 7.935171 2.536642 9.768461 0.000000 25 C 2.091578 7.702570 5.217707 8.163413 0.000000 26 C 9.018937 3.022462 11.072258 1.401382 9.328777 27 C 8.101126 3.766795 9.714270 1.400870 7.981320 28 C 10.095379 4.404269 12.175056 2.421977 10.203081 29 C 9.282015 4.948107 10.949108 2.422059 8.982865 30 C 10.213315 5.202951 12.118634 2.791746 10.045068 31 C 11.475716 6.616686 13.395649 4.229676 11.164100 32 H 4.769705 4.230426 4.838896 5.697233 5.924830 33 H 3.245651 3.817521 6.102002 4.693251 3.888716 34 H 2.642699 4.445456 5.187965 5.972828 4.134719 35 H 6.321399 4.870229 5.693616 4.863816 6.510949 36 H 5.984407 5.798426 4.302194 6.375510 6.461835 37 H 6.875093 4.677663 5.930528 5.330748 7.535811 38 H 3.770807 5.622417 5.056709 5.623464 3.250876 39 H 4.680255 7.217227 3.372224 7.354264 4.237615 40 H 4.581652 8.524818 2.163075 9.987063 5.829759 41 H 5.641584 9.388893 2.141564 9.781134 5.299663 42 H 1.081186 6.862524 4.882265 8.274442 3.152496 43 H 7.558049 1.079927 9.796974 2.941674 8.488655 44 H 3.135929 8.551844 5.751155 8.775388 1.080509 45 H 9.163359 2.726809 11.317339 2.162018 9.695098 46 H 7.455869 4.031228 8.803512 2.146726 7.219692 47 H 10.969751 5.068014 13.169675 3.406306 11.139773 48 H 9.611287 5.890364 11.100873 3.406729 9.087178 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805466 6.152684 8.075680 7.531706 8.391817 33 H 5.793256 4.972700 6.892829 6.217054 7.073929 34 H 7.003603 6.440604 8.236063 7.761910 8.569078 35 H 6.184232 4.662858 7.124719 5.846238 6.978730 36 H 7.651231 6.349731 8.708958 7.585318 8.679111 37 H 6.461408 5.534621 7.555064 6.775381 7.690701 38 H 6.962322 5.267850 7.825229 6.357874 7.561291 39 H 8.745062 6.945654 9.631577 8.025278 9.311015 40 H 11.157976 10.231106 12.393769 11.563090 12.578293 41 H 11.162398 9.422335 12.094474 10.502121 11.793596 42 H 9.288451 8.601724 10.444495 9.837290 10.692720 43 H 2.915978 4.304285 4.246652 5.302438 5.276820 44 H 9.947473 8.449305 10.720970 9.341914 10.443034 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399588 3.328945 0.000000 34 H 9.947788 2.561957 1.782522 0.000000 35 H 8.227311 3.061646 4.270103 4.699877 0.000000 36 H 9.963704 2.502275 4.748157 4.521660 1.777465 37 H 9.003301 2.488040 4.909276 4.831443 1.774747 38 H 8.741807 4.038729 2.568323 3.507205 3.450933 39 H 10.468007 4.301445 4.513824 4.670692 3.444677 40 H 13.943332 4.520773 6.127507 4.696194 6.453149 41 H 12.943794 5.786136 6.577153 6.217230 5.484382 42 H 12.001810 4.678408 3.636342 2.534593 6.707245 43 H 6.618869 5.166483 4.632385 5.207296 5.932828 44 H 11.473969 6.864976 4.778355 5.186518 7.124876 45 H 4.587330 6.825713 5.997488 7.007475 6.639649 46 H 4.600625 5.592877 4.469324 5.940836 3.822482 47 H 2.674411 8.950988 7.787400 9.076044 8.139437 48 H 2.673186 8.068169 6.702829 8.301841 6.074600 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964123 4.801384 0.000000 39 H 3.096277 4.633118 2.389499 0.000000 40 H 4.974721 6.200475 5.988230 4.955803 0.000000 41 H 4.460772 6.230383 4.724364 2.501723 4.297704 42 H 6.205040 6.991431 4.582137 5.346086 4.212826 43 H 6.842648 5.654768 6.600760 8.272186 9.365785 44 H 7.148663 8.296917 3.767895 4.598418 6.605082 45 H 7.950916 6.661148 7.482257 9.248853 11.196935 46 H 5.533736 4.945358 4.346708 5.923822 9.469187 47 H 9.689203 8.460573 8.859435 10.691158 13.301580 48 H 7.840852 7.199113 6.450487 8.003924 11.903143 41 42 43 44 45 41 H 0.000000 42 H 6.127707 0.000000 43 H 10.431290 7.513823 0.000000 44 H 5.502438 4.168940 9.341241 0.000000 45 H 11.600565 9.311136 2.266874 10.393101 0.000000 46 H 8.400490 8.023794 4.774197 7.656051 4.295454 47 H 13.147593 11.272081 4.702546 11.668167 2.461195 48 H 10.446490 10.257042 6.322324 9.331745 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306273262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2883 1273. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000865 -0.000003171 -0.000001998 2 9 0.000000486 -0.000002407 -0.000000158 3 9 -0.000000359 0.000001274 0.000000645 4 8 -0.000000329 0.000001416 0.000000697 5 7 -0.000000039 -0.000001163 0.000003265 6 7 0.000000114 -0.000000200 -0.000001682 7 7 -0.000000222 0.000000134 0.000003990 8 7 -0.000000078 -0.000001366 0.000005276 9 7 -0.000000497 0.000002749 -0.000001162 10 6 -0.000000122 -0.000000006 0.000000278 11 6 0.000000154 -0.000000435 -0.000001578 12 6 0.000000200 -0.000001381 0.000001458 13 6 -0.000000189 0.000000325 0.000000390 14 6 -0.000000050 0.000001034 -0.000002743 15 6 0.000000297 -0.000001079 -0.000001613 16 6 0.000000266 -0.000000829 0.000000065 17 6 -0.000000329 0.000001913 0.000000835 18 6 0.000000331 -0.000001180 -0.000001593 19 6 0.000000173 -0.000000603 0.000000336 20 6 -0.000000491 0.000002274 0.000000720 21 6 0.000000276 -0.000001993 0.000003855 22 6 0.000000641 -0.000002743 -0.000001892 23 6 -0.000000269 0.000000963 0.000000622 24 6 0.000000181 -0.000000302 -0.000001623 25 6 -0.000000448 0.000000287 0.000005311 26 6 0.000000439 -0.000001179 -0.000001978 27 6 -0.000000205 0.000001385 -0.000001151 28 6 0.000000218 -0.000000351 -0.000002025 29 6 -0.000000291 0.000002158 -0.000000911 30 6 -0.000000157 0.000001279 -0.000001378 31 6 -0.000000457 0.000002068 -0.000001197 32 1 0.000000436 -0.000001431 -0.000001926 33 1 0.000000208 -0.000001429 0.000001596 34 1 0.000000491 -0.000002572 0.000001019 35 1 -0.000000271 0.000002000 -0.000002397 36 1 -0.000000128 0.000001480 -0.000002674 37 1 0.000000116 0.000000657 -0.000004018 38 1 -0.000000426 0.000001538 0.000001872 39 1 -0.000000676 0.000002895 0.000000825 40 1 0.000000309 -0.000001594 0.000000092 41 1 -0.000000804 0.000003477 0.000001001 42 1 0.000000453 -0.000003123 0.000003426 43 1 0.000000893 -0.000003727 -0.000002107 44 1 -0.000000589 0.000001026 0.000006220 45 1 0.000000636 -0.000002423 -0.000002471 46 1 -0.000000391 0.000001982 -0.000000753 47 1 0.000000328 -0.000001028 -0.000002239 48 1 -0.000000690 0.000003400 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000063 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 2.36D-11 DEPred=-2.14D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-9.38621707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 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0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07694 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10044 A75 2.08681 0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 -0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 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0.00001 0.00001 0.02104 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00001 0.00001 -3.12062 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D106 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12441 -0.00000 0.00000 -0.00001 -0.00001 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000404 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-5.589646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758164 -1.550219 2.613118 2 9 0 -3.555640 -0.925019 1.740172 3 9 0 -6.938569 -0.986913 -1.491857 4 8 0 -0.783425 0.307256 -1.221412 5 7 0 -2.204349 2.004707 0.784750 6 7 0 1.569341 -1.036724 0.238614 7 7 0 -1.995100 2.742727 -0.324987 8 7 0 -3.830411 3.466188 0.764802 9 7 0 8.697217 0.779599 -1.731495 10 6 0 -1.506735 -0.179298 -0.116405 11 6 0 -0.867495 -1.537584 0.291276 12 6 0 -1.388215 0.834181 1.047328 13 6 0 -2.976245 -0.397460 -0.489804 14 6 0 -0.783600 -2.491053 -0.903330 15 6 0 0.498881 -1.349172 0.899728 16 6 0 -3.934664 -0.764730 0.452958 17 6 0 -3.420152 -0.237169 -1.803063 18 6 0 2.669323 -0.932466 1.066506 19 6 0 -5.270035 -0.968928 0.152505 20 6 0 -4.751856 -0.433025 -2.158326 21 6 0 -3.307288 2.438491 1.413034 22 6 0 2.416523 -1.173440 2.389566 23 6 0 -5.651664 -0.795640 -1.169312 24 6 0 3.974131 -0.574148 0.479265 25 6 0 -2.994010 3.608050 -0.292454 26 6 0 5.158291 -0.666369 1.222992 27 6 0 4.034608 -0.132182 -0.848683 28 6 0 6.375598 -0.317045 0.660429 29 6 0 5.247454 0.218153 -1.422649 30 6 0 6.421301 0.127380 -0.666620 31 6 0 7.681989 0.488641 -1.256366 32 1 0 -1.519274 -1.969125 1.058065 33 1 0 -0.343965 1.144552 1.132519 34 1 0 -1.719486 0.407389 1.993866 35 1 0 -0.125534 -2.073305 -1.665960 36 1 0 -1.773752 -2.651128 -1.335989 37 1 0 -0.383486 -3.455194 -0.582644 38 1 0 -1.026872 1.241995 -1.341431 39 1 0 -2.694946 0.040050 -2.559036 40 1 0 -5.980310 -1.249762 0.919864 41 1 0 -5.093313 -0.309610 -3.178868 42 1 0 -3.675413 1.985406 2.323067 43 1 0 3.095863 -1.143130 3.228506 44 1 0 -3.115504 4.364825 -1.054052 45 1 0 5.135516 -1.024719 2.246321 46 1 0 3.117807 -0.064955 -1.422278 47 1 0 7.289752 -0.391616 1.238382 48 1 0 5.291149 0.562353 -2.449835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445427 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531041 4.239653 6.295539 0.000000 5 N 4.975631 3.364835 6.045293 2.987483 0.000000 6 N 2.561241 5.341591 8.682255 3.077900 4.877428 7 N 5.885772 4.489157 6.301561 2.864133 1.349064 8 N 7.045256 4.506611 5.880754 4.817471 2.186414 9 N 9.345173 12.848762 15.737083 9.506096 11.255066 10 C 3.802563 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114589 6.351436 2.387201 3.818183 12 C 3.569874 2.876204 6.369480 2.406367 1.450914 13 C 4.990269 2.363643 4.129355 2.416679 2.826786 14 C 3.953177 4.138208 6.363367 2.816329 5.007993 15 C 1.744521 4.162379 7.820906 2.981157 4.309197 16 C 5.225506 1.351396 3.585403 3.725987 3.282355 17 C 6.219733 3.611926 3.610848 2.754460 3.633313 18 C 2.534986 6.261314 9.942825 4.323534 5.697284 19 C 6.536948 2.337041 2.342703 4.862711 4.317484 20 C 7.373948 4.107466 2.352167 4.144185 4.592823 21 C 5.820473 3.388495 5.775637 4.225205 1.341412 22 C 1.715253 6.012500 10.130053 5.046909 5.833396 23 C 7.480780 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642673 11.096968 5.128695 6.702046 25 C 7.009201 4.999571 6.173475 4.079816 2.086778 26 C 4.698378 8.733096 12.401902 6.498234 7.844435 27 C 4.972925 8.058699 11.025191 4.852367 6.794039 28 C 6.073654 10.008245 13.503633 7.428505 8.889402 29 C 6.290332 9.423627 12.245657 6.034893 7.974569 30 C 6.755897 10.316955 13.431634 7.228294 8.946098 31 C 8.189580 11.715887 14.696715 8.467429 10.208050 32 H 2.789336 2.387931 6.069234 3.304451 4.041703 33 H 3.266290 3.868750 7.410755 2.536766 2.078903 34 H 3.217833 2.282791 6.429088 3.350261 2.061183 35 H 4.400574 4.968493 6.901304 2.509484 5.192074 36 H 4.818510 3.951879 5.428558 3.121844 5.134175 37 H 3.891682 4.675449 7.063158 3.837187 5.915727 38 H 5.159580 4.537279 6.319717 0.973349 2.547317 39 H 6.419042 4.489470 4.494647 2.348308 3.909152 40 H 6.954453 2.580191 2.608400 5.832408 4.986754 41 H 8.326224 5.190387 2.590311 4.773604 5.423325 42 H 5.678149 2.970637 5.834081 4.872691 2.128573 43 H 2.451379 6.819473 11.090358 6.079002 6.631219 44 H 7.964997 5.998654 6.591555 4.682998 3.127547 45 H 4.424014 8.706453 12.639578 6.988075 8.073860 46 H 4.904931 7.434763 10.098789 3.924092 6.122076 47 H 6.774504 10.870089 14.500127 8.468482 9.802351 48 H 7.116488 9.901218 12.364624 6.202785 8.290079 6 7 8 9 10 6 N 0.000000 7 N 5.225623 0.000000 8 N 7.050561 2.253753 0.000000 9 N 7.614917 10.961650 13.053379 0.000000 10 C 3.213015 2.969888 4.411979 10.375386 0.000000 11 C 2.488334 4.469042 5.834453 10.047121 1.555562 12 C 3.591858 2.427778 3.601611 10.461394 1.547728 13 C 4.647753 3.294023 4.151074 11.798176 1.531822 14 C 2.992565 5.403209 6.895973 10.063246 2.546839 15 C 1.296372 4.946060 6.476780 8.869482 2.534488 16 C 5.514889 4.082813 4.243676 12.912056 2.561590 17 C 5.450026 3.618738 4.525163 12.160163 2.551339 18 C 1.380664 6.099192 7.854026 6.862614 4.405225 19 C 6.840254 4.972884 4.702944 14.201792 3.854640 20 C 6.787290 4.587617 4.959597 13.510373 3.842477 21 C 6.102286 2.198889 1.322884 12.519909 3.526187 22 C 2.315815 6.493657 7.949226 7.761741 4.760269 23 C 7.360931 5.157847 5.022046 14.446031 4.320756 24 C 2.460670 6.876060 8.792993 5.387730 5.527261 25 C 6.533003 1.321992 1.355537 12.114279 4.072712 26 C 3.739882 8.073982 9.903774 4.831544 6.815702 27 C 2.842173 6.700503 8.798302 4.832248 5.589717 28 C 4.878111 8.966708 10.885145 3.509108 7.921719 29 C 4.226467 7.748092 9.886471 3.508771 6.890813 30 C 5.071105 8.820010 10.876315 2.595985 7.953022 31 C 6.475042 9.979701 12.061769 1.158054 9.283228 32 H 3.328726 4.933639 5.913543 10.941380 2.140798 33 H 3.036078 2.721164 4.204821 9.490981 2.159727 34 H 3.997844 3.302551 3.914442 11.069081 2.200615 35 H 2.752182 5.337382 7.093709 9.272771 2.810000 36 H 4.032611 5.492249 6.787101 11.025765 2.769229 37 H 3.215120 6.409205 7.848722 10.085260 3.494362 38 H 3.798608 2.054950 4.152479 9.742887 1.936758 39 H 5.212527 3.575644 4.906690 11.446097 2.725144 40 H 7.583319 5.776809 5.185200 15.052501 4.715148 41 H 7.523221 5.201954 5.603937 13.908989 4.717967 42 H 6.402004 3.226325 2.155210 13.075757 3.916647 43 H 3.358726 7.324282 8.676919 7.724872 5.770729 44 H 7.266050 2.101914 2.151016 12.363379 4.910842 45 H 4.092509 8.464689 10.136616 5.635983 7.100473 46 H 2.469949 5.935398 8.095062 5.651433 4.806742 47 H 5.842841 9.923543 11.779854 3.488964 8.902736 48 H 4.861755 7.896736 10.097970 3.487766 7.225384 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861742 2.489913 0.000000 16 C 3.167171 3.064995 1.393648 3.840431 4.494163 17 C 3.548717 3.660777 1.395492 3.583423 4.888809 18 C 3.670999 4.425497 5.880542 4.269910 2.216366 19 C 4.441282 4.372692 2.449614 4.853838 5.829521 20 C 4.723225 4.816234 2.436807 4.643010 6.145019 21 C 4.797928 2.527923 3.431181 6.002912 5.394145 22 C 3.914102 4.506459 6.162374 4.777034 2.434717 23 C 5.056884 5.074132 2.788933 5.161707 6.512798 24 C 4.940130 5.573225 7.019831 5.312447 3.585360 25 C 5.598246 3.473894 4.010408 6.515991 6.180262 26 C 6.159318 6.718575 8.317250 6.569382 4.720256 27 C 5.225444 5.825437 7.025042 5.364922 4.127877 28 C 7.354481 7.858232 9.422657 7.643675 5.971461 29 C 6.588835 7.107206 8.299301 6.631976 5.513518 30 C 7.537653 8.026564 9.413851 7.669604 6.301485 31 C 8.921573 9.364561 10.722441 8.981616 7.721615 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189938 2.642582 34 H 2.721695 1.089874 2.897558 4.203640 3.033776 35 H 2.160619 4.172502 3.509751 1.090490 2.738068 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722375 38 H 3.227567 2.450112 2.685729 3.766532 3.750315 39 H 3.735343 3.917149 2.133604 3.577861 4.908515 40 H 5.159345 5.044443 3.426075 5.645408 6.479985 41 H 5.604227 5.735569 3.423561 5.339513 6.999163 42 H 4.942068 2.860787 3.752216 6.229839 5.529018 43 H 4.948850 5.364163 7.159074 5.825736 3.494277 44 H 6.457699 4.456991 4.797617 7.243173 7.037812 45 H 6.334143 6.888553 8.583734 6.863408 4.839108 46 H 4.581216 5.216477 6.173940 4.623445 3.728230 47 H 8.291618 8.766196 10.410444 8.612408 6.866405 48 H 7.060617 7.544398 8.550600 6.972628 6.151368 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767539 0.000000 19 C 1.383901 2.789585 7.991879 0.000000 20 C 2.756200 1.392123 8.106965 2.428094 0.000000 21 C 3.402348 4.185114 6.870467 4.129384 4.804893 22 C 6.652448 7.247173 1.368380 8.008085 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911134 7.745837 1.475048 9.258359 9.116997 25 C 4.534498 4.153221 7.384877 5.130985 4.785581 26 C 9.126032 9.106641 2.508038 10.487490 10.473718 27 C 8.099610 7.516336 2.484433 9.395684 8.888622 28 C 10.322062 10.101084 3.778904 11.674917 11.479506 29 C 9.423123 8.687890 3.763851 10.700833 10.047459 30 C 10.454441 9.913557 4.266655 11.771159 11.286216 31 C 11.808445 11.139265 5.704569 13.109704 12.500540 32 H 2.766014 3.846955 4.314983 3.986055 4.811897 33 H 4.123140 4.470987 3.660364 5.449164 5.722579 34 H 2.941985 4.210035 4.681544 4.229806 5.209824 35 H 4.551006 3.774215 4.071746 5.567077 4.933132 36 H 3.380588 2.959053 5.335419 4.155647 3.803331 37 H 4.574051 4.589821 4.289929 5.531756 5.540662 38 H 3.962579 2.851109 4.918160 5.012430 4.165155 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167385 8.869593 3.400585 1.083204 42 H 3.335830 4.693607 7.095675 3.997780 5.204846 43 H 7.568036 8.282265 2.213720 8.915176 9.545098 44 H 5.408737 4.672491 8.125410 5.877644 5.188105 45 H 9.249427 9.498274 2.735431 10.614267 10.840255 46 H 7.330999 6.551303 2.673530 8.582133 7.912574 47 H 11.258047 11.134464 4.655150 12.619851 12.511581 48 H 9.762324 8.771791 4.633909 10.984334 10.096420 21 22 23 24 25 21 C 0.000000 22 C 6.838251 0.000000 23 C 4.756493 8.826324 0.000000 24 C 7.935174 2.536641 9.768459 0.000000 25 C 2.091578 7.702580 5.217710 8.163413 0.000000 26 C 9.018997 3.022467 11.072261 1.401382 9.328840 27 C 8.101059 3.766786 9.714260 1.400870 7.981240 28 C 10.095429 4.404271 12.175059 2.421976 10.203133 29 C 9.281951 4.948099 10.949097 2.422059 8.982788 30 C 10.213307 5.202947 12.118629 2.791745 10.045056 31 C 11.475706 6.616682 13.395644 4.229675 11.164086 32 H 4.769704 4.230426 4.838897 5.697233 5.924831 33 H 3.245651 3.817531 6.102003 4.693253 3.888716 34 H 2.642699 4.445466 5.187967 5.972830 4.134719 35 H 6.321398 4.870226 5.693610 4.863816 6.510950 36 H 5.984404 5.798424 4.302188 6.375511 6.461835 37 H 6.875091 4.677658 5.930524 5.330750 7.535812 38 H 3.770806 5.622422 5.056708 5.623463 3.250877 39 H 4.680260 7.217225 3.372224 7.354257 4.237625 40 H 4.581646 8.524825 2.163075 9.987065 5.829755 41 H 5.641588 9.388893 2.141564 9.781128 5.299672 42 H 1.081185 6.862537 4.882263 8.274445 3.152496 43 H 7.558061 1.079927 9.796978 2.941670 8.488664 44 H 3.135930 8.551854 5.751156 8.775388 1.080509 45 H 9.163467 2.726822 11.317344 2.162017 9.695211 46 H 7.455742 4.031215 8.803495 2.146726 7.219541 47 H 10.969834 5.068021 13.169680 3.406306 11.139863 48 H 9.611179 5.890353 11.100858 3.406728 9.087047 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437931 32 H 6.805457 6.152694 8.075672 7.531715 8.391818 33 H 5.793310 4.972636 6.892870 6.216998 7.073922 34 H 7.003643 6.440560 8.236094 7.761870 8.569073 35 H 6.184199 4.662905 7.124693 5.846279 6.978736 36 H 7.651200 6.349771 8.708934 7.585355 8.679116 37 H 6.461358 5.534684 7.555026 6.775438 7.690709 38 H 6.962353 5.267802 7.825255 6.357830 7.561284 39 H 8.745061 6.945636 9.631576 8.025261 9.311006 40 H 11.157986 10.231096 12.393778 11.563080 12.578292 41 H 11.162394 9.422324 12.094470 10.502110 11.793588 42 H 9.288509 8.601662 10.444543 9.837232 10.692714 43 H 2.915989 4.304268 4.246657 5.302421 5.276812 44 H 9.947539 8.449221 10.721025 9.341831 10.443022 45 H 1.084498 3.404067 2.133931 3.875384 3.386120 46 H 3.394515 1.083538 3.874845 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399579 3.328945 0.000000 34 H 9.947781 2.561958 1.782522 0.000000 35 H 8.227318 3.061646 4.270105 4.699878 0.000000 36 H 9.963711 2.502275 4.748159 4.521660 1.777465 37 H 9.003312 2.488040 4.909278 4.831444 1.774747 38 H 8.741798 4.038729 2.568323 3.507205 3.450934 39 H 10.467998 4.301442 4.513825 4.670694 3.444667 40 H 13.943330 4.520777 6.127507 4.696195 6.453147 41 H 12.943786 5.786134 6.577154 6.217233 5.484372 42 H 12.001801 4.678406 3.636343 2.534593 6.707243 43 H 6.618860 5.166485 4.632393 5.207305 5.932826 44 H 11.473953 6.864977 4.778355 5.186518 7.124876 45 H 4.587331 6.825693 5.997583 7.007547 6.639588 46 H 4.600625 5.592896 4.469201 5.940754 3.822580 47 H 2.674411 8.950977 7.787467 9.076096 8.139395 48 H 2.673186 8.068184 6.702740 8.301776 6.074669 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964123 4.801384 0.000000 39 H 3.096269 4.633109 2.389500 0.000000 40 H 4.974719 6.200476 5.988227 4.955803 0.000000 41 H 4.460763 6.230374 4.724363 2.501723 4.297704 42 H 6.205035 6.991428 4.582136 5.346088 4.212818 43 H 6.842647 5.654765 6.600764 8.272184 9.365795 44 H 7.148663 8.296918 3.767895 4.598427 6.605078 45 H 7.950857 6.661053 7.482311 9.248856 11.196951 46 H 5.533813 4.945479 4.346610 5.923795 9.469168 47 H 9.689163 8.460509 8.859478 10.691161 13.301594 48 H 7.840914 7.199205 6.450415 8.003901 11.903126 41 42 43 44 45 41 H 0.000000 42 H 6.127710 0.000000 43 H 10.431290 7.513836 0.000000 44 H 5.502447 4.168940 9.341249 0.000000 45 H 11.600561 9.311241 2.266912 10.393218 0.000000 46 H 8.400474 8.023679 4.774174 7.655893 4.295453 47 H 13.147590 11.272161 4.702559 11.668261 2.461198 48 H 10.446476 10.256944 6.322302 9.331603 4.959527 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306686940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2462 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3373 2812. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 -0.000002776 -0.000001969 2 9 0.000000586 -0.000002424 -0.000000076 3 9 -0.000000295 0.000001279 0.000000671 4 8 -0.000000284 0.000001435 0.000000613 5 7 -0.000000016 -0.000001122 0.000002900 6 7 0.000000137 0.000000014 -0.000001390 7 7 0.000000260 0.000000903 0.000004367 8 7 0.000000559 -0.000000495 0.000005947 9 7 -0.000000574 0.000002795 -0.000001070 10 6 0.000000069 -0.000000038 0.000000283 11 6 0.000000208 -0.000000296 -0.000001539 12 6 0.000000249 -0.000001555 0.000001491 13 6 -0.000000070 0.000000378 0.000000402 14 6 -0.000000043 0.000000978 -0.000002741 15 6 0.000000459 -0.000001398 -0.000001732 16 6 0.000000117 -0.000000911 0.000000291 17 6 -0.000000533 0.000001932 0.000000533 18 6 0.000000351 -0.000000906 -0.000001784 19 6 -0.000000011 -0.000000610 0.000000134 20 6 -0.000000590 0.000002243 0.000000813 21 6 -0.000000226 -0.000002320 0.000003691 22 6 0.000000772 -0.000003129 -0.000002084 23 6 -0.000000127 0.000001007 0.000000574 24 6 0.000000094 -0.000000283 -0.000001610 25 6 -0.000001031 -0.000000992 0.000004582 26 6 0.000000291 -0.000001096 -0.000002094 27 6 -0.000000212 0.000001249 -0.000001025 28 6 0.000000092 -0.000000383 -0.000001741 29 6 -0.000000509 0.000002074 -0.000001010 30 6 -0.000000246 0.000001322 -0.000001302 31 6 -0.000000079 0.000002043 -0.000001486 32 1 0.000000330 -0.000001424 -0.000001850 33 1 0.000000197 -0.000001449 0.000001578 34 1 0.000000454 -0.000002641 0.000001089 35 1 -0.000000265 0.000002011 -0.000002412 36 1 -0.000000152 0.000001454 -0.000002698 37 1 0.000000113 0.000000665 -0.000004036 38 1 -0.000000423 0.000001547 0.000001894 39 1 -0.000000661 0.000002916 0.000000848 40 1 0.000000352 -0.000001602 0.000000116 41 1 -0.000000759 0.000003489 0.000001053 42 1 0.000000394 -0.000003157 0.000003514 43 1 0.000000914 -0.000003788 -0.000002041 44 1 -0.000000577 0.000001069 0.000006302 45 1 0.000000673 -0.000002342 -0.000002429 46 1 -0.000000314 0.000001938 -0.000000775 47 1 0.000000375 -0.000000968 -0.000002197 48 1 -0.000000657 0.000003368 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000001726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000672 RMS 0.000000097 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 6.14D-11 DEPred=-5.59D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.98737383D-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: 0.49778 0.50222 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 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1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 -0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 -0.00000 0.00000 -0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 0.00000 -0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 -0.00000 -0.00000 0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 0.00000 -0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 -0.00000 -0.00000 0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 -0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 -0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 -0.00000 0.00000 2.08544 A65 2.07987 0.00000 -0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 -0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07694 -0.00000 -0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 0.00000 -0.00000 -0.00000 -0.00000 2.07700 A74 2.10044 -0.00000 -0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 -0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 0.00000 -0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 0.00000 -0.00000 0.00000 2.08713 A79 2.10315 0.00000 -0.00000 0.00000 -0.00000 2.10315 A80 2.09290 0.00000 -0.00000 0.00000 -0.00000 2.09290 A81 2.10052 -0.00000 -0.00000 0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12662 0.00000 0.00000 0.00000 0.00001 3.12663 D5 -2.90048 0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82162 -0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30042 -0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02897 -0.00000 -0.00000 -0.00001 -0.00001 3.02896 D9 0.01400 -0.00000 -0.00000 -0.00000 -0.00000 0.01399 D10 -1.01983 -0.00000 0.00000 -0.00000 -0.00000 -1.01983 D11 1.05757 -0.00000 0.00000 -0.00000 -0.00000 1.05757 D12 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12688 D13 1.96657 0.00000 0.00000 -0.00001 -0.00001 1.96657 D14 -2.23921 0.00000 0.00000 -0.00001 -0.00001 -2.23922 D15 -0.16990 0.00000 0.00000 -0.00001 -0.00001 -0.16991 D16 -0.01980 -0.00000 -0.00000 -0.00000 -0.00000 -0.01981 D17 3.12901 0.00000 0.00000 0.00000 0.00000 3.12901 D18 -3.01908 -0.00000 -0.00000 0.00000 0.00000 -3.01908 D19 0.12973 0.00000 0.00000 0.00001 0.00001 0.12974 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14041 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D22 -0.00052 0.00000 0.00000 -0.00000 0.00000 -0.00052 D23 -3.13489 -0.00000 -0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00406 0.00000 0.00000 0.00000 0.00001 -0.00405 D25 3.13233 -0.00000 -0.00000 -0.00000 -0.00000 3.13233 D26 0.01598 0.00000 0.00000 0.00000 0.00001 0.01599 D27 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D28 -0.00731 -0.00000 -0.00000 -0.00000 -0.00001 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92924 -0.00000 0.00000 -0.00000 0.00000 -0.92924 D31 1.22419 0.00000 0.00000 -0.00000 0.00000 1.22419 D32 -3.00950 -0.00000 0.00000 -0.00000 0.00000 -3.00950 D33 -2.99533 -0.00000 0.00000 -0.00000 0.00000 -2.99533 D34 -0.84190 0.00000 0.00000 -0.00000 0.00000 -0.84190 D35 1.20760 -0.00000 0.00000 -0.00000 0.00000 1.20760 D36 1.16470 0.00000 0.00000 -0.00000 0.00000 1.16470 D37 -2.96506 0.00000 0.00000 0.00000 0.00000 -2.96505 D38 -0.91556 0.00000 0.00000 -0.00000 0.00000 -0.91556 D39 1.29046 0.00000 -0.00000 0.00000 -0.00000 1.29046 D40 -0.78996 0.00000 -0.00000 0.00000 0.00000 -0.78996 D41 -2.90126 0.00000 -0.00000 0.00000 -0.00000 -2.90126 D42 -2.94496 0.00000 -0.00000 -0.00000 -0.00000 -2.94496 D43 1.25780 -0.00000 -0.00000 0.00000 -0.00000 1.25780 D44 -0.85350 0.00000 -0.00000 0.00000 -0.00000 -0.85350 D45 -0.83213 -0.00000 -0.00000 -0.00000 -0.00000 -0.83213 D46 -2.91256 -0.00000 -0.00000 0.00000 -0.00000 -2.91256 D47 1.25933 -0.00000 -0.00000 -0.00000 -0.00000 1.25933 D48 -3.04281 -0.00000 -0.00000 -0.00000 -0.00000 -3.04281 D49 0.09998 -0.00000 -0.00000 -0.00000 -0.00000 0.09997 D50 1.18203 -0.00000 -0.00000 -0.00000 -0.00000 1.18203 D51 -1.95837 -0.00000 -0.00000 -0.00000 -0.00000 -1.95837 D52 -0.93679 0.00000 -0.00000 -0.00000 -0.00000 -0.93679 D53 2.20600 0.00000 -0.00000 -0.00000 -0.00000 2.20600 D54 1.10601 -0.00000 -0.00000 -0.00000 -0.00000 1.10601 D55 -0.99515 -0.00000 0.00000 -0.00000 -0.00000 -0.99515 D56 -3.08742 -0.00000 0.00000 -0.00000 -0.00000 -3.08743 D57 -1.06321 0.00000 0.00000 -0.00000 -0.00000 -1.06321 D58 3.11881 0.00000 0.00000 -0.00000 -0.00000 3.11881 D59 1.02653 0.00000 0.00000 -0.00000 -0.00000 1.02653 D60 -3.12899 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00403 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13698 -0.00000 -0.00000 0.00000 -0.00000 -3.13698 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13967 -0.00000 -0.00000 0.00000 -0.00000 -3.13967 D83 3.13407 0.00000 0.00000 -0.00000 0.00000 3.13407 D84 -0.00699 0.00000 0.00000 0.00000 0.00000 -0.00699 D85 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00515 D86 -3.12666 -0.00000 -0.00001 -0.00000 -0.00001 -3.12666 D87 3.13891 -0.00000 0.00000 -0.00000 0.00000 3.13891 D88 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95718 -0.00000 -0.00005 0.00000 -0.00005 -2.95723 D90 0.18447 -0.00000 -0.00005 0.00000 -0.00005 0.18442 D91 0.19254 -0.00000 -0.00005 0.00000 -0.00005 0.19249 D92 -2.94899 -0.00000 -0.00005 0.00000 -0.00005 -2.94904 D93 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D94 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 -0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13349 -0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02104 -0.00000 -0.00000 -0.00000 -0.00001 0.02103 D103 0.00803 0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12062 -0.00000 -0.00000 -0.00000 -0.00000 -3.12063 D105 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 -0.00000 0.00000 3.13816 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00000 -0.00000 0.00000 3.12440 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.746825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550223 2.613112 2 9 0 -3.555637 -0.925034 1.740167 3 9 0 -6.938570 -0.986902 -1.491856 4 8 0 -0.783425 0.307264 -1.221411 5 7 0 -2.204348 2.004704 0.784761 6 7 0 1.569342 -1.036722 0.238611 7 7 0 -1.995096 2.742732 -0.324969 8 7 0 -3.830414 3.466181 0.764817 9 7 0 8.697220 0.779591 -1.731495 10 6 0 -1.506735 -0.179296 -0.116406 11 6 0 -0.867494 -1.537584 0.291267 12 6 0 -1.388215 0.834176 1.047333 13 6 0 -2.976245 -0.397456 -0.489805 14 6 0 -0.783599 -2.491047 -0.903343 15 6 0 0.498881 -1.349175 0.899722 16 6 0 -3.934663 -0.764734 0.452956 17 6 0 -3.420155 -0.237154 -1.803062 18 6 0 2.669323 -0.932466 1.066504 19 6 0 -5.270034 -0.968931 0.152503 20 6 0 -4.751859 -0.433008 -2.158324 21 6 0 -3.307292 2.438480 1.413043 22 6 0 2.416521 -1.173447 2.389562 23 6 0 -5.651665 -0.795632 -1.169312 24 6 0 3.974131 -0.574149 0.479264 25 6 0 -2.994012 3.608049 -0.292438 26 6 0 5.158284 -0.666316 1.223009 27 6 0 4.034616 -0.132237 -0.848702 28 6 0 6.375592 -0.316995 0.660446 29 6 0 5.247463 0.218095 -1.422668 30 6 0 6.421303 0.127375 -0.666622 31 6 0 7.681992 0.488634 -1.256368 32 1 0 -1.519274 -1.969129 1.058054 33 1 0 -0.343965 1.144546 1.132525 34 1 0 -1.719485 0.407379 1.993869 35 1 0 -0.125534 -2.073294 -1.665971 36 1 0 -1.773750 -2.651121 -1.336002 37 1 0 -0.383483 -3.455189 -0.582663 38 1 0 -1.026870 1.242005 -1.341423 39 1 0 -2.694950 0.040071 -2.559034 40 1 0 -5.980307 -1.249772 0.919861 41 1 0 -5.093318 -0.309584 -3.178865 42 1 0 -3.675420 1.985388 2.323071 43 1 0 3.095860 -1.143144 3.228503 44 1 0 -3.115504 4.364829 -1.054031 45 1 0 5.135503 -1.024619 2.246355 46 1 0 3.117822 -0.065050 -1.422311 47 1 0 7.289739 -0.391523 1.238414 48 1 0 5.291164 0.562251 -2.449869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531038 4.239653 6.295540 0.000000 5 N 4.975623 3.364839 6.045292 2.987482 0.000000 6 N 2.561240 5.341587 8.682256 3.077900 4.877426 7 N 5.885764 4.489163 6.301566 2.864134 1.349064 8 N 7.045249 4.506615 5.880745 4.817468 2.186414 9 N 9.345175 12.848762 15.737086 9.506099 11.255071 10 C 3.802560 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351436 2.387200 3.818182 12 C 3.569867 2.876205 6.369479 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826785 14 C 3.953179 4.138205 6.363369 2.816329 5.007993 15 C 1.744521 4.162374 7.820906 2.981157 4.309195 16 C 5.225501 1.351396 3.585403 3.725987 3.282357 17 C 6.219732 3.611926 3.610848 2.754461 3.633310 18 C 2.534987 6.261310 9.942825 4.323534 5.697281 19 C 6.536943 2.337041 2.342702 4.862712 4.317485 20 C 7.373947 4.107466 2.352166 4.144186 4.592821 21 C 5.820466 3.388497 5.775627 4.225202 1.341412 22 C 1.715252 6.012494 10.130051 5.046908 5.833391 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642669 11.096969 5.128695 6.702045 25 C 7.009193 4.999574 6.173469 4.079812 2.086778 26 C 4.698378 8.733086 12.401901 6.498227 7.844409 27 C 4.972926 8.058704 11.025195 4.852380 6.794070 28 C 6.073655 10.008237 13.503633 7.428499 8.889381 29 C 6.290334 9.423632 12.245661 6.034904 7.974598 30 C 6.755899 10.316954 13.431636 7.228296 8.946102 31 C 8.189581 11.715886 14.696718 8.467432 10.208055 32 H 2.789336 2.387926 6.069233 3.304451 4.041703 33 H 3.266282 3.868750 7.410754 2.536766 2.078903 34 H 3.217825 2.282792 6.429086 3.350262 2.061184 35 H 4.400576 4.968490 6.901306 2.509484 5.192073 36 H 4.818511 3.951875 5.428562 3.121845 5.134176 37 H 3.891686 4.675445 7.063161 3.837186 5.915727 38 H 5.159575 4.537280 6.319720 0.973349 2.547317 39 H 6.419043 4.489470 4.494647 2.348310 3.909148 40 H 6.954446 2.580191 2.608400 5.832409 4.986756 41 H 8.326223 5.190388 2.590311 4.773605 5.423321 42 H 5.678143 2.970636 5.834067 4.872688 2.128573 43 H 2.451378 6.819466 11.090356 6.079002 6.631216 44 H 7.964989 5.998658 6.591551 4.682995 3.127547 45 H 4.424013 8.706438 12.639577 6.988063 8.073813 46 H 4.904934 7.434776 10.098796 3.924119 6.122135 47 H 6.774503 10.870077 14.500126 8.468472 9.802316 48 H 7.116491 9.901228 12.364630 6.202803 8.290127 6 7 8 9 10 6 N 0.000000 7 N 5.225621 0.000000 8 N 7.050560 2.253753 0.000000 9 N 7.614917 10.961654 13.053388 0.000000 10 C 3.213015 2.969889 4.411977 10.375388 0.000000 11 C 2.488334 4.469042 5.834450 10.047120 1.555562 12 C 3.591856 2.427778 3.601611 10.461398 1.547727 13 C 4.647753 3.294026 4.151069 11.798179 1.531822 14 C 2.992565 5.403210 6.895970 10.063242 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082818 4.243674 12.912057 2.561590 17 C 5.450029 3.618739 4.525153 12.160167 2.551339 18 C 1.380665 6.099187 7.854024 6.862615 4.405224 19 C 6.840253 4.972890 4.702941 14.201794 3.854640 20 C 6.787293 4.587620 4.959586 13.510377 3.842477 21 C 6.102285 2.198889 1.322884 12.519918 3.526183 22 C 2.315815 6.493651 7.949222 7.761743 4.760268 23 C 7.360932 5.157852 5.022038 14.446034 4.320756 24 C 2.460670 6.876057 8.792993 5.387730 5.527262 25 C 6.533001 1.321992 1.355537 12.114287 4.072709 26 C 3.739886 8.073951 9.903744 4.831544 6.815695 27 C 2.842168 6.700536 8.798338 4.832249 5.589727 28 C 4.878113 8.966682 10.885121 3.509108 7.921713 29 C 4.226463 7.748123 9.886506 3.508771 6.890823 30 C 5.071104 8.820012 10.876321 2.595985 7.953023 31 C 6.475042 9.979705 12.061777 1.158054 9.283230 32 H 3.328726 4.933639 5.913540 10.941380 2.140798 33 H 3.036076 2.721162 4.204822 9.490986 2.159727 34 H 3.997842 3.302551 3.914442 11.069084 2.200615 35 H 2.752184 5.337383 7.093705 9.272768 2.810000 36 H 4.032611 5.492252 6.787098 11.025762 2.769230 37 H 3.215119 6.409206 7.848719 10.085253 3.494362 38 H 3.798607 2.054951 4.152477 9.742890 1.936758 39 H 5.212532 3.575642 4.906679 11.446102 2.725144 40 H 7.583317 5.776816 5.185200 15.052502 4.715148 41 H 7.523224 5.201955 5.603924 13.908995 4.717967 42 H 6.402003 3.226325 2.155210 13.075766 3.916644 43 H 3.358726 7.324277 8.676917 7.724877 5.770728 44 H 7.266048 2.101914 2.151016 12.363387 4.910840 45 H 4.092517 8.464638 10.136563 5.635982 7.100461 46 H 2.469939 5.935464 8.095128 5.651433 4.806763 47 H 5.842845 9.923502 11.779812 3.488964 8.902726 48 H 4.861749 7.896790 10.098029 3.487766 7.225398 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167169 3.064995 1.393648 3.840430 4.494161 17 C 3.548720 3.660776 1.395492 3.583428 4.888811 18 C 3.670999 4.425495 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829520 20 C 4.723227 4.816233 2.436807 4.643015 6.145020 21 C 4.797924 2.527923 3.431174 6.002908 5.394143 22 C 3.914102 4.506455 6.162373 4.777035 2.434717 23 C 5.056884 5.074131 2.788933 5.161709 6.512798 24 C 4.940130 5.573224 7.019832 5.312447 3.585360 25 C 5.598243 3.473894 4.010404 6.515987 6.180260 26 C 6.159322 6.718555 8.317246 6.569398 4.720259 27 C 5.225440 5.825461 7.025050 5.364901 4.127874 28 C 7.354483 7.858216 9.422653 7.643687 5.971463 29 C 6.588831 7.107227 8.299308 6.631957 5.513516 30 C 7.537653 8.026567 9.413853 7.669601 6.301485 31 C 8.921572 9.364565 10.722443 8.981612 7.721615 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721694 1.089874 2.897557 4.203640 3.033775 35 H 2.160619 4.172501 3.509751 1.090490 2.738069 36 H 2.170086 4.239838 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685731 3.766532 3.750314 39 H 3.735346 3.917148 2.133605 3.577867 4.908519 40 H 5.159343 5.044443 3.426075 5.645407 6.479982 41 H 5.604230 5.735567 3.423561 5.339519 6.999165 42 H 4.942065 2.860787 3.752208 6.229835 5.529016 43 H 4.948850 5.364161 7.159072 5.825735 3.494277 44 H 6.457697 4.456991 4.797614 7.243170 7.037810 45 H 6.334152 6.888517 8.583726 6.863438 4.839114 46 H 4.581206 5.216523 6.173954 4.623405 3.728225 47 H 8.291622 8.766170 10.410437 8.612428 6.866408 48 H 7.060610 7.544433 8.550611 6.972598 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392123 8.106967 2.428094 0.000000 21 C 3.402344 4.185103 6.870465 4.129378 4.804881 22 C 6.652445 7.247174 1.368380 8.008082 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745840 1.475048 9.258358 9.117000 25 C 4.534497 4.153212 7.384873 5.130983 4.785572 26 C 9.126026 9.106640 2.508038 10.487486 10.473718 27 C 8.099616 7.516344 2.484433 9.395689 8.888628 28 C 10.322057 10.101084 3.778904 11.674914 11.479507 29 C 9.423129 8.687897 3.763851 10.700838 10.047465 30 C 10.454441 9.913560 4.266655 11.771160 11.286220 31 C 11.808446 11.139269 5.704569 13.109706 12.500544 32 H 2.766011 3.846956 4.314983 3.986053 4.811898 33 H 4.123140 4.470986 3.660361 5.449164 5.722578 34 H 2.941984 4.210034 4.681541 4.229805 5.209822 35 H 4.551005 3.774219 4.071748 5.567077 4.933136 36 H 3.380587 2.959059 5.335420 4.155648 3.803337 37 H 4.574050 4.589826 4.289930 5.531756 5.540667 38 H 3.962582 2.851111 4.918157 5.012433 4.165157 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335822 4.693595 7.095674 3.997769 5.204831 43 H 7.568032 8.282265 2.213721 8.915172 9.545098 44 H 5.408738 4.672484 8.125406 5.877645 5.188097 45 H 9.249418 9.498272 2.735432 10.614260 10.840255 46 H 7.331011 6.551315 2.673530 8.582142 7.912584 47 H 11.258038 11.134462 4.655150 12.619845 12.511580 48 H 9.762334 8.771801 4.633909 10.984341 10.096427 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756482 8.826322 0.000000 24 C 7.935174 2.536641 9.768460 0.000000 25 C 2.091578 7.702577 5.217704 8.163413 0.000000 26 C 9.018971 3.022465 11.072259 1.401382 9.328810 27 C 8.101092 3.766790 9.714265 1.400870 7.981277 28 C 10.095409 4.404270 12.175057 2.421976 10.203108 29 C 9.281983 4.948103 10.949102 2.422059 8.982824 30 C 10.213314 5.202950 12.118631 2.791745 10.045062 31 C 11.475714 6.616684 13.395646 4.229676 11.164093 32 H 4.769701 4.230426 4.838896 5.697233 5.924828 33 H 3.245653 3.817527 6.102003 4.693251 3.888716 34 H 2.642700 4.445462 5.187966 5.972829 4.134719 35 H 6.321394 4.870228 5.693612 4.863817 6.510945 36 H 5.984400 5.798424 4.302192 6.375511 6.461832 37 H 6.875088 4.677658 5.930527 5.330748 7.535809 38 H 3.770803 5.622419 5.056710 5.623461 3.250874 39 H 4.680248 7.217227 3.372224 7.354261 4.237613 40 H 4.581642 8.524821 2.163075 9.987063 5.829756 41 H 5.641575 9.388894 2.141564 9.781131 5.299660 42 H 1.081186 6.862536 4.882250 8.274447 3.152496 43 H 7.558061 1.079927 9.796976 2.941672 8.488663 44 H 3.135929 8.551849 5.751153 8.775386 1.080509 45 H 9.163419 2.726816 11.317342 2.162018 9.695158 46 H 7.455802 4.031222 8.803503 2.146726 7.219611 47 H 10.969799 5.068018 13.169677 3.406306 11.139821 48 H 9.611232 5.890358 11.100865 3.406729 9.087108 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437931 32 H 6.805461 6.152689 8.075676 7.531710 8.391817 33 H 5.793284 4.972666 6.892851 6.217024 7.073925 34 H 7.003624 6.440581 8.236079 7.761889 8.569075 35 H 6.184216 4.662883 7.124706 5.846260 6.978733 36 H 7.651215 6.349753 8.708945 7.585338 8.679114 37 H 6.461380 5.534653 7.555042 6.775409 7.690703 38 H 6.962336 5.267823 7.825241 6.357849 7.561286 39 H 8.745063 6.945646 9.631577 8.025270 9.311011 40 H 11.157981 10.231099 12.393773 11.563084 12.578291 41 H 11.162397 9.422330 12.094472 10.502116 11.793592 42 H 9.288487 8.601694 10.444526 9.837262 10.692722 43 H 2.915984 4.304277 4.246655 5.302430 5.276816 44 H 9.947507 8.449259 10.720998 9.341869 10.443026 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399584 3.328945 0.000000 34 H 9.947785 2.561957 1.782522 0.000000 35 H 8.227315 3.061646 4.270104 4.699877 0.000000 36 H 9.963708 2.502275 4.748158 4.521660 1.777465 37 H 9.003305 2.488041 4.909276 4.831443 1.774747 38 H 8.741801 4.038729 2.568321 3.507205 3.450933 39 H 10.468003 4.301445 4.513824 4.670693 3.444673 40 H 13.943330 4.520774 6.127507 4.696195 6.453146 41 H 12.943790 5.786136 6.577153 6.217231 5.484378 42 H 12.001811 4.678401 3.636345 2.534594 6.707238 43 H 6.618865 5.166484 4.632391 5.207302 5.932827 44 H 11.473960 6.864974 4.778355 5.186518 7.124873 45 H 4.587331 6.825703 5.997538 7.007513 6.639618 46 H 4.600625 5.592887 4.469259 5.940793 3.822534 47 H 2.674411 8.950982 7.787436 9.076072 8.139415 48 H 2.673186 8.068177 6.702782 8.301807 6.074637 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801384 0.000000 39 H 3.096277 4.633117 2.389501 0.000000 40 H 4.974719 6.200475 5.988230 4.955803 0.000000 41 H 4.460770 6.230381 4.724365 2.501723 4.297704 42 H 6.205029 6.991424 4.582134 5.346076 4.212810 43 H 6.842646 5.654764 6.600762 8.272186 9.365789 44 H 7.148662 8.296915 3.767893 4.598416 6.605080 45 H 7.950885 6.661097 7.482284 9.248856 11.196943 46 H 5.533777 4.945420 4.346654 5.923809 9.469176 47 H 9.689182 8.460538 8.859456 10.691160 13.301586 48 H 7.840885 7.199160 6.450447 8.003912 11.903133 41 42 43 44 45 41 H 0.000000 42 H 6.127694 0.000000 43 H 10.431291 7.513837 0.000000 44 H 5.502436 4.168940 9.341247 0.000000 45 H 11.600564 9.311197 2.266894 10.393162 0.000000 46 H 8.400482 8.023735 4.774185 7.655966 4.295453 47 H 13.147592 11.272129 4.702554 11.668216 2.461196 48 H 10.446483 10.256993 6.322313 9.331668 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6309280066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000625 -0.000003206 -0.000002019 2 9 0.000000538 -0.000002430 -0.000000012 3 9 -0.000000212 0.000001289 0.000000703 4 8 -0.000000375 0.000001408 0.000000639 5 7 0.000000149 -0.000001064 0.000002809 6 7 0.000000250 -0.000000249 -0.000001371 7 7 -0.000000425 0.000000263 0.000003921 8 7 -0.000000191 -0.000001120 0.000005224 9 7 -0.000000431 0.000002769 -0.000001192 10 6 0.000000214 0.000000009 0.000000293 11 6 0.000000230 -0.000000435 -0.000001505 12 6 0.000000218 -0.000001374 0.000001514 13 6 0.000000044 0.000000412 0.000000280 14 6 -0.000000035 0.000000978 -0.000002747 15 6 0.000000325 -0.000001034 -0.000001685 16 6 -0.000000007 -0.000000946 0.000000348 17 6 -0.000000627 0.000001942 0.000000445 18 6 0.000000324 -0.000001067 -0.000001900 19 6 -0.000000019 -0.000000601 0.000000128 20 6 -0.000000571 0.000002220 0.000000912 21 6 0.000000160 -0.000002040 0.000004131 22 6 0.000000801 -0.000002728 -0.000002029 23 6 -0.000000174 0.000001018 0.000000474 24 6 0.000000097 -0.000000338 -0.000001600 25 6 -0.000000102 -0.000000058 0.000005369 26 6 0.000000310 -0.000001107 -0.000002100 27 6 -0.000000205 0.000001303 -0.000001017 28 6 0.000000182 -0.000000351 -0.000001945 29 6 -0.000000362 0.000002099 -0.000000884 30 6 -0.000000056 0.000001312 -0.000001428 31 6 -0.000000581 0.000002031 -0.000001148 32 1 0.000000394 -0.000001434 -0.000001907 33 1 0.000000180 -0.000001443 0.000001597 34 1 0.000000442 -0.000002628 0.000001074 35 1 -0.000000262 0.000002023 -0.000002398 36 1 -0.000000169 0.000001474 -0.000002698 37 1 0.000000102 0.000000675 -0.000004028 38 1 -0.000000455 0.000001546 0.000001914 39 1 -0.000000615 0.000002907 0.000000878 40 1 0.000000358 -0.000001594 0.000000116 41 1 -0.000000760 0.000003478 0.000001065 42 1 0.000000383 -0.000003164 0.000003543 43 1 0.000000939 -0.000003732 -0.000002034 44 1 -0.000000622 0.000001031 0.000006250 45 1 0.000000657 -0.000002410 -0.000002430 46 1 -0.000000329 0.000001978 -0.000000758 47 1 0.000000338 -0.000001013 -0.000002232 48 1 -0.000000677 0.000003400 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000049 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -4.91D-11 DEPred=-4.75D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.64692392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68761 0.31239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 -0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 -0.00000 0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 -0.00000 0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.880957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550223 2.613112 2 9 0 -3.555636 -0.925031 1.740169 3 9 0 -6.938572 -0.986906 -1.491851 4 8 0 -0.783426 0.307259 -1.221415 5 7 0 -2.204346 2.004704 0.784755 6 7 0 1.569341 -1.036722 0.238611 7 7 0 -1.995097 2.742729 -0.324979 8 7 0 -3.830406 3.466189 0.764814 9 7 0 8.697219 0.779596 -1.731491 10 6 0 -1.506735 -0.179298 -0.116408 11 6 0 -0.867495 -1.537585 0.291268 12 6 0 -1.388214 0.834177 1.047329 13 6 0 -2.976246 -0.397458 -0.489805 14 6 0 -0.783599 -2.491050 -0.903341 15 6 0 0.498881 -1.349175 0.899722 16 6 0 -3.934663 -0.764734 0.452958 17 6 0 -3.420157 -0.237159 -1.803062 18 6 0 2.669322 -0.932466 1.066504 19 6 0 -5.270034 -0.968931 0.152506 20 6 0 -4.751861 -0.433013 -2.158323 21 6 0 -3.307285 2.438487 1.413041 22 6 0 2.416520 -1.173447 2.389563 23 6 0 -5.651667 -0.795636 -1.169309 24 6 0 3.974130 -0.574148 0.479264 25 6 0 -2.994009 3.608049 -0.292445 26 6 0 5.158285 -0.666332 1.223005 27 6 0 4.034613 -0.132218 -0.848695 28 6 0 6.375593 -0.317009 0.660443 29 6 0 5.247460 0.218115 -1.422660 30 6 0 6.421303 0.127378 -0.666619 31 6 0 7.681991 0.488638 -1.256364 32 1 0 -1.519274 -1.969129 1.058055 33 1 0 -0.343963 1.144546 1.132520 34 1 0 -1.719485 0.407381 1.993865 35 1 0 -0.125534 -2.073298 -1.665970 36 1 0 -1.773750 -2.651124 -1.336001 37 1 0 -0.383483 -3.455191 -0.582659 38 1 0 -1.026872 1.242000 -1.341428 39 1 0 -2.694953 0.040065 -2.559035 40 1 0 -5.980307 -1.249771 0.919866 41 1 0 -5.093322 -0.309592 -3.178863 42 1 0 -3.675410 1.985400 2.323073 43 1 0 3.095859 -1.143142 3.228503 44 1 0 -3.115502 4.364827 -1.054040 45 1 0 5.135505 -1.024650 2.246346 46 1 0 3.117818 -0.065019 -1.422301 47 1 0 7.289742 -0.391551 1.238407 48 1 0 5.291160 0.562286 -2.449857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741152 4.679107 0.000000 4 O 4.531040 4.239654 6.295540 0.000000 5 N 4.975625 3.364840 6.045293 2.987482 0.000000 6 N 2.561240 5.341586 8.682256 3.077901 4.877424 7 N 5.885766 4.489163 6.301564 2.864132 1.349064 8 N 7.045249 4.506621 5.880756 4.817471 2.186414 9 N 9.345175 12.848760 15.737088 9.506099 11.255066 10 C 3.802561 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351436 2.387201 3.818182 12 C 3.569869 2.876206 6.369479 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138206 6.363370 2.816328 5.007993 15 C 1.744520 4.162374 7.820906 2.981159 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282358 17 C 6.219732 3.611927 3.610847 2.754461 3.633310 18 C 2.534987 6.261308 9.942825 4.323536 5.697280 19 C 6.536942 2.337042 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144186 4.592821 21 C 5.820467 3.388503 5.775636 4.225204 1.341412 22 C 1.715253 6.012493 10.130050 5.046911 5.833391 23 C 7.480775 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642668 11.096969 5.128697 6.702042 25 C 7.009195 4.999577 6.173473 4.079813 2.086778 26 C 4.698378 8.733086 12.401901 6.498230 7.844414 27 C 4.972926 8.058701 11.025196 4.852378 6.794057 28 C 6.073654 10.008237 13.503633 7.428503 8.889385 29 C 6.290333 9.423629 12.245663 6.034902 7.974585 30 C 6.755898 10.316952 13.431638 7.228297 8.946097 31 C 8.189581 11.715884 14.696719 8.467433 10.208050 32 H 2.789335 2.387925 6.069232 3.304451 4.041703 33 H 3.266284 3.868750 7.410754 2.536767 2.078903 34 H 3.217827 2.282791 6.429085 3.350262 2.061184 35 H 4.400575 4.968491 6.901308 2.509483 5.192073 36 H 4.818511 3.951878 5.428563 3.121844 5.134176 37 H 3.891684 4.675446 7.063161 3.837186 5.915727 38 H 5.159577 4.537281 6.319719 0.973349 2.547316 39 H 6.419043 4.489471 4.494647 2.348309 3.909148 40 H 6.954444 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423321 42 H 5.678143 2.970645 5.834079 4.872691 2.128573 43 H 2.451379 6.819465 11.090355 6.079004 6.631216 44 H 7.964991 5.998660 6.591555 4.682995 3.127547 45 H 4.424013 8.706439 12.639576 6.988068 8.073825 46 H 4.904933 7.434771 10.098796 3.924112 6.122114 47 H 6.774503 10.870077 14.500127 8.468477 9.802323 48 H 7.116490 9.901223 12.364632 6.202798 8.290108 6 7 8 9 10 6 N 0.000000 7 N 5.225620 0.000000 8 N 7.050558 2.253753 0.000000 9 N 7.614917 10.961651 13.053379 0.000000 10 C 3.213014 2.969888 4.411980 10.375387 0.000000 11 C 2.488334 4.469042 5.834453 10.047121 1.555562 12 C 3.591854 2.427778 3.601611 10.461395 1.547727 13 C 4.647753 3.294024 4.151076 11.798179 1.531823 14 C 2.992566 5.403209 6.895974 10.063244 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514887 4.082817 4.243682 12.912057 2.561590 17 C 5.450030 3.618737 4.525161 12.160169 2.551340 18 C 1.380664 6.099187 7.854021 6.862615 4.405224 19 C 6.840253 4.972889 4.702950 14.201794 3.854640 20 C 6.787294 4.587618 4.959595 13.510380 3.842477 21 C 6.102283 2.198889 1.322884 12.519909 3.526187 22 C 2.315815 6.493653 7.949221 7.761742 4.760268 23 C 7.360932 5.157850 5.022048 14.446035 4.320756 24 C 2.460670 6.876056 8.792988 5.387730 5.527261 25 C 6.533000 1.321992 1.355537 12.114281 4.072710 26 C 3.739884 8.073959 9.903748 4.831544 6.815697 27 C 2.842170 6.700523 8.798322 4.832249 5.589723 28 C 4.878113 8.966688 10.885122 3.509108 7.921714 29 C 4.226464 7.748111 9.886490 3.508771 6.890820 30 C 5.071104 8.820009 10.876313 2.595985 7.953023 31 C 6.475042 9.979701 12.061769 1.158054 9.283229 32 H 3.328726 4.933639 5.913544 10.941380 2.140798 33 H 3.036073 2.721164 4.204820 9.490982 2.159727 34 H 3.997840 3.302552 3.914442 11.069081 2.200615 35 H 2.752184 5.337381 7.093709 9.272770 2.810000 36 H 4.032612 5.492250 6.787104 11.025764 2.769230 37 H 3.215121 6.409205 7.848724 10.085257 3.494362 38 H 3.798607 2.054949 4.152478 9.742890 1.936758 39 H 5.212533 3.575640 4.906685 11.446105 2.725144 40 H 7.583316 5.776815 5.185209 15.052502 4.715148 41 H 7.523226 5.201953 5.603933 13.908998 4.717967 42 H 6.402001 3.226326 2.155210 13.075757 3.916648 43 H 3.358726 7.324279 8.676915 7.724875 5.770728 44 H 7.266047 2.101914 2.151016 12.363382 4.910840 45 H 4.092514 8.464652 10.136574 5.635982 7.100464 46 H 2.469942 5.935441 8.095104 5.651433 4.806756 47 H 5.842843 9.923513 11.779819 3.488964 8.902729 48 H 4.861751 7.896770 10.098006 3.487766 7.225394 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902282 3.059712 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167170 3.064995 1.393648 3.840431 4.494160 17 C 3.548720 3.660776 1.395492 3.583428 4.888812 18 C 3.670999 4.425493 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829519 20 C 4.723227 4.816233 2.436807 4.643015 6.145021 21 C 4.797927 2.527923 3.431180 6.002912 5.394143 22 C 3.914102 4.506456 6.162373 4.777034 2.434717 23 C 5.056884 5.074131 2.788933 5.161710 6.512797 24 C 4.940130 5.573222 7.019832 5.312447 3.585360 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159321 6.718558 8.317247 6.569393 4.720258 27 C 5.225441 5.825451 7.025048 5.364909 4.127875 28 C 7.354482 7.858219 9.422655 7.643684 5.971462 29 C 6.588832 7.107218 8.299307 6.631964 5.513517 30 C 7.537653 8.026564 9.413853 7.669603 6.301485 31 C 8.921572 9.364562 10.722444 8.981614 7.721615 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897556 4.203640 3.033774 35 H 2.160619 4.172500 3.509753 1.090490 2.738069 36 H 2.170086 4.239838 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685730 3.766532 3.750315 39 H 3.735346 3.917147 2.133605 3.577867 4.908519 40 H 5.159343 5.044443 3.426075 5.645408 6.479982 41 H 5.604229 5.735567 3.423560 5.339519 6.999165 42 H 4.942069 2.860788 3.752216 6.229841 5.529016 43 H 4.948850 5.364161 7.159072 5.825735 3.494277 44 H 6.457698 4.456991 4.797616 7.243171 7.037810 45 H 6.334149 6.888526 8.583728 6.863429 4.839112 46 H 4.581210 5.216506 6.173951 4.623418 3.728227 47 H 8.291621 8.766175 10.410439 8.612422 6.866407 48 H 7.060612 7.544419 8.550609 6.972608 6.151366 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402351 4.185110 6.870462 4.129387 4.804889 22 C 6.652444 7.247174 1.368380 8.008081 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911132 7.745841 1.475048 9.258358 9.117001 25 C 4.534500 4.153215 7.384872 5.130987 4.785576 26 C 9.126026 9.106642 2.508038 10.487486 10.473720 27 C 8.099614 7.516344 2.484433 9.395688 8.888630 28 C 10.322058 10.101086 3.778904 11.674914 11.479509 29 C 9.423127 8.687898 3.763851 10.700837 10.047467 30 C 10.454441 9.913562 4.266655 11.771160 11.286222 31 C 11.808445 11.139271 5.704569 13.109706 12.500546 32 H 2.766010 3.846956 4.314983 3.986052 4.811897 33 H 4.123140 4.470986 3.660359 5.449164 5.722578 34 H 2.941983 4.210033 4.681540 4.229804 5.209821 35 H 4.551006 3.774221 4.071748 5.567079 4.933138 36 H 3.380589 2.959059 5.335420 4.155650 3.803337 37 H 4.574050 4.589826 4.289930 5.531757 5.540668 38 H 3.962582 2.851111 4.918159 5.012433 4.165157 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335833 4.693603 7.095670 3.997781 5.204841 43 H 7.568031 8.282266 2.213721 8.915171 9.545098 44 H 5.408740 4.672486 8.125405 5.877648 5.188101 45 H 9.249419 9.498274 2.735431 10.614260 10.840256 46 H 7.331008 6.551315 2.673530 8.582140 7.912584 47 H 11.258040 11.134465 4.655150 12.619846 12.511582 48 H 9.762332 8.771801 4.633909 10.984340 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756491 8.826321 0.000000 24 C 7.935169 2.536641 9.768460 0.000000 25 C 2.091578 7.702577 5.217708 8.163410 0.000000 26 C 9.018974 3.022465 11.072260 1.401382 9.328816 27 C 8.101077 3.766789 9.714265 1.400870 7.981262 28 C 10.095409 4.404270 12.175058 2.421976 10.203113 29 C 9.281968 4.948102 10.949103 2.422059 8.982809 30 C 10.213307 5.202949 12.118632 2.791745 10.045057 31 C 11.475706 6.616683 13.395648 4.229676 11.164087 32 H 4.769704 4.230425 4.838895 5.697233 5.924830 33 H 3.245651 3.817527 6.102003 4.693248 3.888716 34 H 2.642699 4.445462 5.187965 5.972827 4.134719 35 H 6.321397 4.870227 5.693614 4.863818 6.510947 36 H 5.984406 5.798424 4.302193 6.375512 6.461834 37 H 6.875092 4.677658 5.930527 5.330749 7.535810 38 H 3.770805 5.622421 5.056710 5.623462 3.250874 39 H 4.680254 7.217229 3.372224 7.354263 4.237615 40 H 4.581650 8.524819 2.163075 9.987062 5.829759 41 H 5.641582 9.388894 2.141564 9.781133 5.299664 42 H 1.081186 6.862532 4.882261 8.274441 3.152496 43 H 7.558058 1.079927 9.796975 2.941671 8.488662 44 H 3.135930 8.551850 5.751156 8.775384 1.080509 45 H 9.163429 2.726817 11.317342 2.162018 9.695172 46 H 7.455780 4.031220 8.803503 2.146726 7.219586 47 H 10.969804 5.068018 13.169679 3.406306 11.139831 48 H 9.611211 5.890357 11.100865 3.406729 9.087085 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437931 32 H 6.805460 6.152691 8.075674 7.531712 8.391818 33 H 5.793289 4.972653 6.892854 6.217013 7.073921 34 H 7.003627 6.440572 8.236081 7.761881 8.569072 35 H 6.184211 4.662891 7.124703 5.846267 6.978735 36 H 7.651211 6.349760 8.708942 7.585344 8.679115 37 H 6.461374 5.534664 7.555038 6.775419 7.690706 38 H 6.962342 5.267817 7.825246 6.357844 7.561286 39 H 8.745065 6.945647 9.631580 8.025271 9.311014 40 H 11.157980 10.231098 12.393773 11.563083 12.578291 41 H 11.162398 9.422332 12.094475 10.502119 11.793595 42 H 9.288487 8.601679 10.444524 9.837248 10.692713 43 H 2.915985 4.304274 4.246655 5.302427 5.276815 44 H 9.947514 8.449244 10.721004 9.341854 10.443022 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399579 3.328945 0.000000 34 H 9.947781 2.561958 1.782522 0.000000 35 H 8.227317 3.061646 4.270103 4.699877 0.000000 36 H 9.963709 2.502275 4.748158 4.521660 1.777465 37 H 9.003308 2.488040 4.909276 4.831443 1.774747 38 H 8.741801 4.038728 2.568322 3.507204 3.450933 39 H 10.468006 4.301444 4.513825 4.670692 3.444675 40 H 13.943330 4.520773 6.127507 4.696194 6.453148 41 H 12.943794 5.786134 6.577153 6.217230 5.484380 42 H 12.001801 4.678407 3.636343 2.534594 6.707243 43 H 6.618863 5.166484 4.632391 5.207302 5.932826 44 H 11.473955 6.864975 4.778355 5.186518 7.124874 45 H 4.587331 6.825699 5.997549 7.007521 6.639609 46 H 4.600625 5.592890 4.469238 5.940778 3.822550 47 H 2.674411 8.950980 7.787442 9.076077 8.139409 48 H 2.673186 8.068179 6.702766 8.301795 6.074648 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096276 4.633116 2.389500 0.000000 40 H 4.974721 6.200475 5.988230 4.955803 0.000000 41 H 4.460770 6.230381 4.724365 2.501723 4.297704 42 H 6.205037 6.991430 4.582135 5.346083 4.212822 43 H 6.842646 5.654764 6.600764 8.272188 9.365787 44 H 7.148663 8.296916 3.767893 4.598418 6.605083 45 H 7.950877 6.661084 7.482293 9.248858 11.196942 46 H 5.533790 4.945440 4.346641 5.923809 9.469174 47 H 9.689176 8.460529 8.859464 10.691164 13.301587 48 H 7.840895 7.199175 6.450438 8.003914 11.903132 41 42 43 44 45 41 H 0.000000 42 H 6.127704 0.000000 43 H 10.431291 7.513832 0.000000 44 H 5.502440 4.168940 9.341248 0.000000 45 H 11.600565 9.311204 2.266899 10.393177 0.000000 46 H 8.400484 8.023714 4.774182 7.655940 4.295453 47 H 13.147595 11.272132 4.702555 11.668228 2.461197 48 H 10.446486 10.256973 6.322310 9.331644 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307792692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2336 1788. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000847 -0.000003158 -0.000002022 2 9 0.000000489 -0.000002407 -0.000000204 3 9 -0.000000372 0.000001273 0.000000643 4 8 -0.000000332 0.000001398 0.000000696 5 7 -0.000000022 -0.000001186 0.000003268 6 7 0.000000042 -0.000000200 -0.000001624 7 7 -0.000000218 0.000000205 0.000003986 8 7 -0.000000027 -0.000001356 0.000005334 9 7 -0.000000582 0.000002728 -0.000001113 10 6 -0.000000091 -0.000000026 0.000000261 11 6 0.000000161 -0.000000408 -0.000001563 12 6 0.000000219 -0.000001429 0.000001469 13 6 -0.000000200 0.000000316 0.000000379 14 6 -0.000000049 0.000001014 -0.000002753 15 6 0.000000367 -0.000001071 -0.000001658 16 6 0.000000254 -0.000000845 0.000000126 17 6 -0.000000339 0.000001920 0.000000824 18 6 0.000000268 -0.000001140 -0.000001668 19 6 0.000000197 -0.000000605 0.000000324 20 6 -0.000000521 0.000002271 0.000000730 21 6 0.000000201 -0.000001946 0.000003842 22 6 0.000000689 -0.000002791 -0.000001820 23 6 -0.000000259 0.000000973 0.000000602 24 6 0.000000230 -0.000000306 -0.000001591 25 6 -0.000000461 0.000000210 0.000005300 26 6 0.000000415 -0.000001113 -0.000001984 27 6 -0.000000208 0.000001322 -0.000001165 28 6 0.000000137 -0.000000357 -0.000001828 29 6 -0.000000390 0.000002090 -0.000001002 30 6 -0.000000243 0.000001269 -0.000001370 31 6 -0.000000175 0.000002141 -0.000001341 32 1 0.000000430 -0.000001430 -0.000001914 33 1 0.000000217 -0.000001423 0.000001604 34 1 0.000000474 -0.000002565 0.000001006 35 1 -0.000000274 0.000002002 -0.000002393 36 1 -0.000000128 0.000001482 -0.000002680 37 1 0.000000111 0.000000656 -0.000004027 38 1 -0.000000429 0.000001556 0.000001867 39 1 -0.000000658 0.000002912 0.000000835 40 1 0.000000313 -0.000001603 0.000000098 41 1 -0.000000802 0.000003490 0.000000994 42 1 0.000000464 -0.000003121 0.000003407 43 1 0.000000887 -0.000003742 -0.000002099 44 1 -0.000000594 0.000001034 0.000006233 45 1 0.000000644 -0.000002348 -0.000002454 46 1 -0.000000370 0.000001926 -0.000000783 47 1 0.000000352 -0.000000961 -0.000002214 48 1 -0.000000663 0.000003347 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000045 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -2.32D-11 DEPred=-6.88D-12 R= 3.37D+00 Trust test= 3.37D+00 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.25507659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 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0.00000 0.00000 0.00000 1.25933 D48 -3.04281 -0.00000 0.00000 -0.00000 -0.00000 -3.04281 D49 0.09997 -0.00000 0.00000 -0.00000 -0.00000 0.09997 D50 1.18203 -0.00000 0.00000 -0.00000 -0.00000 1.18203 D51 -1.95837 -0.00000 0.00000 -0.00000 -0.00000 -1.95838 D52 -0.93679 0.00000 0.00000 -0.00000 -0.00000 -0.93679 D53 2.20600 0.00000 0.00000 -0.00000 -0.00000 2.20599 D54 1.10601 -0.00000 0.00000 -0.00000 -0.00000 1.10601 D55 -0.99515 -0.00000 0.00000 -0.00000 -0.00000 -0.99515 D56 -3.08743 -0.00000 0.00000 -0.00000 -0.00000 -3.08743 D57 -1.06321 0.00000 0.00000 -0.00000 -0.00000 -1.06322 D58 3.11881 0.00000 0.00000 -0.00000 -0.00000 3.11880 D59 1.02653 0.00000 0.00000 -0.00000 -0.00000 1.02653 D60 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D61 1.05303 -0.00000 0.00000 -0.00000 -0.00000 1.05303 D62 -1.03924 -0.00000 0.00000 -0.00000 -0.00000 -1.03924 D63 1.86191 -0.00000 0.00000 -0.00001 -0.00001 1.86191 D64 -1.28311 -0.00000 0.00000 -0.00000 -0.00000 -1.28312 D65 -2.25654 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0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.737860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550227 2.613106 2 9 0 -3.555636 -0.925050 1.740162 3 9 0 -6.938570 -0.986892 -1.491863 4 8 0 -0.783425 0.307275 -1.221406 5 7 0 -2.204351 2.004700 0.784777 6 7 0 1.569343 -1.036720 0.238607 7 7 0 -1.995095 2.742739 -0.324946 8 7 0 -3.830421 3.466172 0.764835 9 7 0 8.697224 0.779578 -1.731500 10 6 0 -1.506735 -0.179293 -0.116404 11 6 0 -0.867493 -1.537583 0.291260 12 6 0 -1.388217 0.834171 1.047341 13 6 0 -2.976245 -0.397452 -0.489806 14 6 0 -0.783597 -2.491038 -0.903355 15 6 0 0.498882 -1.349176 0.899716 16 6 0 -3.934662 -0.764740 0.452951 17 6 0 -3.420155 -0.237138 -1.803062 18 6 0 2.669323 -0.932466 1.066501 19 6 0 -5.270033 -0.968935 0.152496 20 6 0 -4.751859 -0.432989 -2.158326 21 6 0 -3.307301 2.438467 1.413055 22 6 0 2.416520 -1.173452 2.389559 23 6 0 -5.651665 -0.795624 -1.169317 24 6 0 3.974132 -0.574149 0.479261 25 6 0 -2.994016 3.608049 -0.292415 26 6 0 5.158277 -0.666255 1.223027 27 6 0 4.034627 -0.132302 -0.848725 28 6 0 6.375585 -0.316938 0.660463 29 6 0 5.247475 0.218025 -1.422693 30 6 0 6.421306 0.127366 -0.666626 31 6 0 7.681996 0.488622 -1.256373 32 1 0 -1.519272 -1.969133 1.058045 33 1 0 -0.343967 1.144542 1.132537 34 1 0 -1.719489 0.407367 1.993874 35 1 0 -0.125533 -2.073280 -1.665982 36 1 0 -1.773748 -2.651112 -1.336015 37 1 0 -0.383479 -3.455181 -0.582681 38 1 0 -1.026868 1.242017 -1.341410 39 1 0 -2.694951 0.040096 -2.559031 40 1 0 -5.980306 -1.249784 0.919852 41 1 0 -5.093318 -0.309556 -3.178865 42 1 0 -3.675432 1.985366 2.323078 43 1 0 3.095858 -1.143157 3.228500 44 1 0 -3.115507 4.364835 -1.054002 45 1 0 5.135491 -1.024503 2.246392 46 1 0 3.117839 -0.065162 -1.422350 47 1 0 7.289726 -0.391418 1.238448 48 1 0 5.291182 0.562132 -2.449910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531034 4.239653 6.295540 0.000000 5 N 4.975617 3.364843 6.045291 2.987482 0.000000 6 N 2.561240 5.341586 8.682257 3.077901 4.877428 7 N 5.885756 4.489168 6.301570 2.864135 1.349064 8 N 7.045243 4.506618 5.880736 4.817466 2.186414 9 N 9.345177 12.848765 15.737087 9.506102 11.255084 10 C 3.802557 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114582 6.351437 2.387200 3.818182 12 C 3.569861 2.876207 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826785 14 C 3.953181 4.138200 6.363370 2.816329 5.007993 15 C 1.744520 4.162373 7.820907 2.981157 4.309195 16 C 5.225499 1.351396 3.585403 3.725988 3.282359 17 C 6.219731 3.611926 3.610848 2.754461 3.633308 18 C 2.534987 6.261309 9.942826 4.323534 5.697281 19 C 6.536942 2.337042 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592818 21 C 5.820461 3.388497 5.775616 4.225200 1.341412 22 C 1.715252 6.012492 10.130051 5.046906 5.833389 23 C 7.480775 3.588196 1.340427 4.991880 4.852244 24 C 3.981017 7.642670 11.096970 5.128696 6.702048 25 C 7.009186 4.999577 6.173465 4.079810 2.086778 26 C 4.698378 8.733079 12.401900 6.498217 7.844383 27 C 4.972929 8.058714 11.025198 4.852395 6.794111 28 C 6.073655 10.008232 13.503632 7.428492 8.889362 29 C 6.290336 9.423642 12.245664 6.034917 7.974637 30 C 6.755900 10.316956 13.431637 7.228298 8.946112 31 C 8.189583 11.715889 14.696718 8.467435 10.208067 32 H 2.789336 2.387921 6.069234 3.304451 4.041702 33 H 3.266274 3.868751 7.410753 2.536767 2.078903 34 H 3.217820 2.282792 6.429084 3.350262 2.061184 35 H 4.400578 4.968486 6.901306 2.509484 5.192073 36 H 4.818513 3.951870 5.428562 3.121847 5.134176 37 H 3.891689 4.675440 7.063163 3.837187 5.915727 38 H 5.159569 4.537282 6.319722 0.973349 2.547317 39 H 6.419042 4.489470 4.494647 2.348310 3.909144 40 H 6.954445 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590312 4.773606 5.423318 42 H 5.678140 2.970633 5.834051 4.872685 2.128573 43 H 2.451377 6.819464 11.090355 6.079001 6.631214 44 H 7.964982 5.998662 6.591549 4.682994 3.127547 45 H 4.424013 8.706425 12.639576 6.988048 8.073764 46 H 4.904937 7.434794 10.098801 3.924149 6.122209 47 H 6.774502 10.870067 14.500124 8.468460 9.802280 48 H 7.116494 9.901242 12.364633 6.202824 8.290188 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050561 2.253753 0.000000 9 N 7.614917 10.961665 13.053405 0.000000 10 C 3.213016 2.969891 4.411974 10.375392 0.000000 11 C 2.488334 4.469044 5.834448 10.047120 1.555562 12 C 3.591858 2.427778 3.601611 10.461408 1.547727 13 C 4.647754 3.294030 4.151064 11.798181 1.531822 14 C 2.992565 5.403213 6.895967 10.063236 2.546839 15 C 1.296372 4.946057 6.476777 8.869482 2.534487 16 C 5.514888 4.082824 4.243672 12.912060 2.561590 17 C 5.450030 3.618741 4.525143 12.160169 2.551340 18 C 1.380665 6.099185 7.854025 6.862616 4.405224 19 C 6.840253 4.972896 4.702937 14.201796 3.854640 20 C 6.787294 4.587622 4.959575 13.510379 3.842477 21 C 6.102287 2.198889 1.322884 12.519935 3.526180 22 C 2.315815 6.493646 7.949221 7.761746 4.760266 23 C 7.360932 5.157856 5.022030 14.446035 4.320756 24 C 2.460670 6.876058 8.792997 5.387731 5.527263 25 C 6.533002 1.321992 1.355537 12.114302 4.072707 26 C 3.739890 8.073920 9.903716 4.831544 6.815688 27 C 2.842163 6.700578 8.798385 4.832249 5.589740 28 C 4.878116 8.966657 10.885099 3.509108 7.921707 29 C 4.226459 7.748164 9.886553 3.508771 6.890835 30 C 5.071104 8.820019 10.876334 2.595985 7.953026 31 C 6.475042 9.979714 12.061793 1.158054 9.283233 32 H 3.328726 4.933640 5.913537 10.941379 2.140798 33 H 3.036078 2.721161 4.204823 9.490999 2.159728 34 H 3.997845 3.302552 3.914443 11.069095 2.200615 35 H 2.752184 5.337385 7.093701 9.272763 2.809999 36 H 4.032611 5.492257 6.787094 11.025757 2.769230 37 H 3.215118 6.409208 7.848717 10.085244 3.494362 38 H 3.798606 2.054952 4.152475 9.742895 1.936758 39 H 5.212534 3.575642 4.906667 11.446104 2.725145 40 H 7.583317 5.776822 5.185198 15.052504 4.715148 41 H 7.523226 5.201956 5.603910 13.908995 4.717967 42 H 6.402006 3.226326 2.155210 13.075785 3.916640 43 H 3.358726 7.324273 8.676918 7.724883 5.770727 44 H 7.266048 2.101914 2.151016 12.363401 4.910839 45 H 4.092525 8.464582 10.136506 5.635981 7.100447 46 H 2.469928 5.935545 8.095210 5.651433 4.806788 47 H 5.842849 9.923459 11.779770 3.488964 8.902716 48 H 4.861743 7.896857 10.098104 3.487767 7.225416 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059711 0.000000 15 C 1.507546 2.889626 3.861742 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840428 4.494160 17 C 3.548722 3.660775 1.395492 3.583431 4.888812 18 C 3.670999 4.425495 5.880542 4.269911 2.216366 19 C 4.441280 4.372692 2.449614 4.853836 5.829519 20 C 4.723229 4.816231 2.436807 4.643018 6.145022 21 C 4.797922 2.527923 3.431168 6.002904 5.394143 22 C 3.914101 4.506453 6.162372 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161710 6.512798 24 C 4.940130 5.573228 7.019832 5.312445 3.585361 25 C 5.598241 3.473893 4.010401 6.515985 6.180258 26 C 6.159327 6.718536 8.317241 6.569414 4.720262 27 C 5.225434 5.825493 7.025058 5.364877 4.127871 28 C 7.354487 7.858203 9.422650 7.643699 5.971466 29 C 6.588826 7.107257 8.299316 6.631935 5.513514 30 C 7.537652 8.026575 9.413855 7.669597 6.301485 31 C 8.921572 9.364575 10.722446 8.981607 7.721616 32 H 1.094993 2.806386 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721694 1.089874 2.897556 4.203639 3.033775 35 H 2.160619 4.172501 3.509750 1.090490 2.738070 36 H 2.170086 4.239838 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685732 3.766533 3.750312 39 H 3.735349 3.917146 2.133605 3.577873 4.908521 40 H 5.159342 5.044443 3.426075 5.645404 6.479982 41 H 5.604232 5.735565 3.423560 5.339523 6.999167 42 H 4.942061 2.860787 3.752199 6.229829 5.529016 43 H 4.948849 5.364160 7.159072 5.825735 3.494276 44 H 6.457696 4.456990 4.797613 7.243169 7.037808 45 H 6.334162 6.888480 8.583718 6.863471 4.839121 46 H 4.581196 5.216581 6.173971 4.623358 3.728219 47 H 8.291628 8.766144 10.410430 8.612449 6.866411 48 H 7.060602 7.544478 8.550623 6.972562 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392123 8.106968 2.428094 0.000000 21 C 3.402339 4.185093 6.870467 4.129371 4.804869 22 C 6.652444 7.247174 1.368381 8.008081 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911134 7.745841 1.475048 9.258359 9.117001 25 C 4.534498 4.153205 7.384872 5.130982 4.785564 26 C 9.126021 9.106638 2.508039 10.487483 10.473717 27 C 8.099624 7.516350 2.484433 9.395695 8.888633 28 C 10.322054 10.101082 3.778905 11.674911 11.479506 29 C 9.423136 8.687903 3.763852 10.700844 10.047469 30 C 10.454444 9.913562 4.266656 11.771162 11.286221 31 C 11.808448 11.139270 5.704570 13.109707 12.500545 32 H 2.766009 3.846959 4.314984 3.986053 4.811901 33 H 4.123140 4.470985 3.660361 5.449164 5.722577 34 H 2.941984 4.210032 4.681543 4.229803 5.209820 35 H 4.551002 3.774221 4.071749 5.567074 4.933137 36 H 3.380584 2.959064 5.335421 4.155646 3.803341 37 H 4.574048 4.589829 4.289930 5.531755 5.540671 38 H 3.962584 2.851112 4.918155 5.012435 4.165159 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335814 4.693582 7.095678 3.997758 5.204816 43 H 7.568031 8.282265 2.213722 8.915172 9.545098 44 H 5.408740 4.672479 8.125404 5.877646 5.188092 45 H 9.249410 9.498268 2.735433 10.614255 10.840254 46 H 7.331026 6.551327 2.673530 8.582152 7.912591 47 H 11.258031 11.134457 4.655150 12.619840 12.511577 48 H 9.762346 8.771809 4.633909 10.984350 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756472 8.826322 0.000000 24 C 7.935180 2.536642 9.768461 0.000000 25 C 2.091578 7.702573 5.217700 8.163415 0.000000 26 C 9.018947 3.022462 11.072258 1.401382 9.328779 27 C 8.101136 3.766795 9.714269 1.400870 7.981324 28 C 10.095392 4.404269 12.175056 2.421977 10.203084 29 C 9.282026 4.948108 10.949106 2.422059 8.982870 30 C 10.213328 5.202952 12.118632 2.791746 10.045073 31 C 11.475730 6.616687 13.395648 4.229677 11.164106 32 H 4.769697 4.230425 4.838897 5.697233 5.924826 33 H 3.245655 3.817524 6.102002 4.693256 3.888716 34 H 2.642700 4.445461 5.187964 5.972834 4.134719 35 H 6.321390 4.870229 5.693611 4.863817 6.510943 36 H 5.984395 5.798425 4.302192 6.375510 6.461830 37 H 6.875084 4.677659 5.930528 5.330745 7.535807 38 H 3.770801 5.622414 5.056712 5.623460 3.250872 39 H 4.680238 7.217228 3.372224 7.354263 4.237603 40 H 4.581637 8.524820 2.163075 9.987064 5.829757 41 H 5.641562 9.388894 2.141564 9.781132 5.299651 42 H 1.081186 6.862538 4.882235 8.274455 3.152496 43 H 7.558063 1.079927 9.796976 2.941675 8.488661 44 H 3.135929 8.551845 5.751151 8.775388 1.080509 45 H 9.163369 2.726809 11.317340 2.162018 9.695100 46 H 7.455877 4.031229 8.803511 2.146726 7.219695 47 H 10.969764 5.068015 13.169674 3.406306 11.139777 48 H 9.611298 5.890364 11.100870 3.406729 9.087184 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152684 8.075679 7.531705 8.391817 33 H 5.793260 4.972707 6.892834 6.217062 7.073936 34 H 7.003608 6.440610 8.236069 7.761917 8.569085 35 H 6.184233 4.662857 7.124719 5.846236 6.978729 36 H 7.651231 6.349730 8.708957 7.585317 8.679110 37 H 6.461405 5.534615 7.555060 6.775375 7.690696 38 H 6.962317 5.267848 7.825226 6.357873 7.561289 39 H 8.745061 6.945652 9.631575 8.025275 9.311013 40 H 11.157977 10.231105 12.393770 11.563090 12.578293 41 H 11.162396 9.422333 12.094472 10.502118 11.793593 42 H 9.288467 8.601736 10.444512 9.837304 10.692737 43 H 2.915978 4.304287 4.246653 5.302440 5.276822 44 H 9.947473 8.449307 10.720971 9.341917 10.443036 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399596 3.328943 0.000000 34 H 9.947795 2.561955 1.782522 0.000000 35 H 8.227310 3.061646 4.270105 4.699877 0.000000 36 H 9.963703 2.502274 4.748159 4.521659 1.777465 37 H 9.003296 2.488041 4.909276 4.831443 1.774747 38 H 8.741805 4.038729 2.568321 3.507204 3.450934 39 H 10.468004 4.301448 4.513824 4.670691 3.444677 40 H 13.943332 4.520772 6.127507 4.696194 6.453143 41 H 12.943791 5.786139 6.577152 6.217228 5.484380 42 H 12.001828 4.678396 3.636348 2.534595 6.707234 43 H 6.618871 5.166483 4.632389 5.207302 5.932828 44 H 11.473973 6.864973 4.778355 5.186518 7.124871 45 H 4.587330 6.825714 5.997490 7.007479 6.639652 46 H 4.600625 5.592876 4.469333 5.940843 3.822481 47 H 2.674412 8.950988 7.787404 9.076050 8.139438 48 H 2.673186 8.068168 6.702838 8.301848 6.074598 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096285 4.633122 2.389501 0.000000 40 H 4.974715 6.200473 5.988232 4.955803 0.000000 41 H 4.460776 6.230386 4.724366 2.501723 4.297704 42 H 6.205021 6.991419 4.582132 5.346065 4.212800 43 H 6.842646 5.654764 6.600758 8.272187 9.365788 44 H 7.148661 8.296914 3.767892 4.598408 6.605084 45 H 7.950917 6.661147 7.482253 9.248853 11.196937 46 H 5.533735 4.945352 4.346708 5.923820 9.469186 47 H 9.689203 8.460570 8.859431 10.691156 13.301581 48 H 7.840851 7.199106 6.450487 8.003921 11.903142 41 42 43 44 45 41 H 0.000000 42 H 6.127678 0.000000 43 H 10.431291 7.513842 0.000000 44 H 5.502429 4.168940 9.341245 0.000000 45 H 11.600564 9.311152 2.266874 10.393100 0.000000 46 H 8.400487 8.023804 4.774198 7.656053 4.295454 47 H 13.147591 11.272099 4.702547 11.668168 2.461194 48 H 10.446486 10.257055 6.322326 9.331749 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6309488178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2727 1893. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 4.51D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000781 -0.000003442 -0.000002013 2 9 0.000000452 -0.000002429 -0.000000098 3 9 -0.000000256 0.000001287 0.000000681 4 8 -0.000000417 0.000001431 0.000000701 5 7 0.000000082 -0.000001145 0.000003038 6 7 0.000000277 -0.000000354 -0.000001568 7 7 -0.000000683 -0.000000292 0.000003597 8 7 -0.000000553 -0.000001682 0.000004791 9 7 -0.000000403 0.000002726 -0.000001239 10 6 0.000000075 0.000000038 0.000000300 11 6 0.000000168 -0.000000526 -0.000001537 12 6 0.000000176 -0.000001257 0.000001467 13 6 -0.000000066 0.000000386 0.000000320 14 6 -0.000000041 0.000001003 -0.000002759 15 6 0.000000205 -0.000000877 -0.000001593 16 6 0.000000150 -0.000000891 0.000000215 17 6 -0.000000494 0.000001949 0.000000650 18 6 0.000000364 -0.000001227 -0.000001751 19 6 0.000000114 -0.000000607 0.000000280 20 6 -0.000000486 0.000002257 0.000000827 21 6 0.000000501 -0.000001799 0.000004250 22 6 0.000000706 -0.000002492 -0.000001958 23 6 -0.000000285 0.000000982 0.000000500 24 6 0.000000167 -0.000000341 -0.000001621 25 6 0.000000205 0.000000825 0.000005900 26 6 0.000000333 -0.000001121 -0.000002024 27 6 -0.000000234 0.000001323 -0.000001039 28 6 0.000000239 -0.000000347 -0.000001911 29 6 -0.000000381 0.000002108 -0.000000927 30 6 -0.000000136 0.000001241 -0.000001428 31 6 -0.000000515 0.000002146 -0.000001104 32 1 0.000000469 -0.000001435 -0.000001970 33 1 0.000000171 -0.000001420 0.000001602 34 1 0.000000475 -0.000002595 0.000001033 35 1 -0.000000262 0.000002019 -0.000002387 36 1 -0.000000144 0.000001487 -0.000002680 37 1 0.000000108 0.000000672 -0.000004013 38 1 -0.000000447 0.000001532 0.000001909 39 1 -0.000000632 0.000002896 0.000000853 40 1 0.000000326 -0.000001597 0.000000096 41 1 -0.000000795 0.000003475 0.000001038 42 1 0.000000419 -0.000003148 0.000003499 43 1 0.000000928 -0.000003693 -0.000002096 44 1 -0.000000609 0.000000993 0.000006194 45 1 0.000000628 -0.000002402 -0.000002465 46 1 -0.000000356 0.000001955 -0.000000751 47 1 0.000000337 -0.000000989 -0.000002257 48 1 -0.000000661 0.000003376 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000065 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 5.18D-11 DEPred=-2.74D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-8.71657199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 -0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 -0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11463 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 -0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 -0.00000 0.00000 -0.00001 -0.00001 3.12663 D5 -2.90048 -0.00000 0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 0.00000 0.00000 -0.00000 -0.00000 -0.82161 D7 1.30043 0.00000 0.00000 -0.00000 -0.00000 1.30042 D8 3.02896 0.00000 0.00000 0.00002 0.00002 3.02897 D9 0.01399 0.00000 0.00000 0.00000 0.00000 0.01399 D10 -1.01984 0.00000 0.00000 0.00001 0.00001 -1.01983 D11 1.05757 0.00000 0.00000 0.00001 0.00001 1.05758 D12 3.12688 0.00000 0.00000 0.00001 0.00001 3.12689 D13 1.96656 0.00000 0.00000 0.00002 0.00002 1.96658 D14 -2.23923 0.00000 0.00000 0.00003 0.00003 -2.23920 D15 -0.16991 0.00000 0.00000 0.00003 0.00003 -0.16989 D16 -0.01981 0.00000 0.00000 0.00000 0.00000 -0.01980 D17 3.12901 -0.00000 0.00000 -0.00000 -0.00000 3.12901 D18 -3.01908 0.00000 0.00000 -0.00001 -0.00001 -3.01909 D19 0.12974 -0.00000 0.00000 -0.00002 -0.00002 0.12973 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14041 -0.00000 0.00000 0.00000 0.00000 3.14041 D22 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13489 D24 -0.00404 -0.00000 0.00000 -0.00001 -0.00001 -0.00405 D25 3.13233 0.00000 0.00000 0.00000 0.00000 3.13233 D26 0.01599 -0.00000 0.00000 -0.00001 -0.00001 0.01598 D27 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D28 -0.00733 0.00000 0.00000 0.00001 0.00001 -0.00731 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92924 0.00000 0.00000 0.00000 0.00000 -0.92924 D31 1.22419 -0.00000 0.00000 0.00000 0.00000 1.22419 D32 -3.00950 0.00000 0.00000 0.00000 0.00000 -3.00950 D33 -2.99533 0.00000 0.00000 0.00000 0.00000 -2.99533 D34 -0.84190 0.00000 0.00000 0.00000 0.00000 -0.84190 D35 1.20760 0.00000 0.00000 0.00000 0.00000 1.20760 D36 1.16470 -0.00000 0.00000 0.00000 0.00000 1.16470 D37 -2.96506 -0.00000 0.00000 0.00000 0.00000 -2.96505 D38 -0.91556 -0.00000 0.00000 0.00000 0.00000 -0.91556 D39 1.29046 -0.00000 0.00000 -0.00000 -0.00000 1.29046 D40 -0.78996 -0.00000 0.00000 -0.00000 -0.00000 -0.78996 D41 -2.90126 -0.00000 0.00000 -0.00000 -0.00000 -2.90126 D42 -2.94496 -0.00000 0.00000 -0.00000 -0.00000 -2.94496 D43 1.25780 0.00000 0.00000 -0.00000 -0.00000 1.25780 D44 -0.85350 0.00000 0.00000 -0.00000 -0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 -0.00000 -0.00000 -0.83213 D46 -2.91256 0.00000 0.00000 -0.00000 -0.00000 -2.91256 D47 1.25933 0.00000 0.00000 -0.00000 -0.00000 1.25933 D48 -3.04281 0.00000 0.00000 0.00000 0.00000 -3.04281 D49 0.09997 0.00000 0.00000 0.00000 0.00000 0.09997 D50 1.18203 0.00000 0.00000 0.00000 0.00000 1.18203 D51 -1.95838 0.00000 0.00000 0.00000 0.00000 -1.95837 D52 -0.93679 -0.00000 0.00000 0.00000 0.00000 -0.93679 D53 2.20599 -0.00000 0.00000 0.00000 0.00000 2.20600 D54 1.10601 0.00000 0.00000 0.00000 0.00000 1.10602 D55 -0.99515 0.00000 0.00000 0.00000 0.00000 -0.99515 D56 -3.08743 0.00000 0.00000 0.00000 0.00000 -3.08742 D57 -1.06322 -0.00000 0.00000 0.00000 0.00000 -1.06321 D58 3.11880 -0.00000 0.00000 0.00000 0.00000 3.11881 D59 1.02653 -0.00000 0.00000 0.00000 0.00000 1.02653 D60 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D61 1.05303 0.00000 0.00000 0.00000 0.00000 1.05303 D62 -1.03924 0.00000 0.00000 0.00000 0.00000 -1.03924 D63 1.86191 0.00000 0.00000 0.00000 0.00000 1.86191 D64 -1.28312 -0.00000 0.00000 -0.00000 -0.00000 -1.28312 D65 -2.25654 0.00000 0.00000 0.00000 0.00000 -2.25654 D66 0.88162 -0.00000 0.00000 -0.00000 -0.00000 0.88162 D67 -0.17298 0.00000 0.00000 0.00000 0.00000 -0.17298 D68 2.96518 -0.00000 0.00000 -0.00000 -0.00000 2.96518 D69 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D71 -3.13515 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D72 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D74 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D77 3.13594 0.00000 0.00000 0.00000 0.00000 3.13594 D78 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 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0.00000 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.858627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550223 2.613109 2 9 0 -3.555640 -0.925040 1.740164 3 9 0 -6.938570 -0.986907 -1.491863 4 8 0 -0.783427 0.307267 -1.221410 5 7 0 -2.204352 2.004702 0.784764 6 7 0 1.569342 -1.036722 0.238609 7 7 0 -1.995104 2.742730 -0.324967 8 7 0 -3.830408 3.466191 0.764834 9 7 0 8.697222 0.779584 -1.731497 10 6 0 -1.506737 -0.179295 -0.116406 11 6 0 -0.867494 -1.537584 0.291265 12 6 0 -1.388218 0.834175 1.047334 13 6 0 -2.976246 -0.397457 -0.489806 14 6 0 -0.783597 -2.491044 -0.903347 15 6 0 0.498881 -1.349174 0.899720 16 6 0 -3.934664 -0.764738 0.452953 17 6 0 -3.420155 -0.237153 -1.803064 18 6 0 2.669323 -0.932465 1.066502 19 6 0 -5.270034 -0.968936 0.152498 20 6 0 -4.751858 -0.433008 -2.158328 21 6 0 -3.307287 2.438486 1.413056 22 6 0 2.416520 -1.173444 2.389561 23 6 0 -5.651665 -0.795635 -1.169317 24 6 0 3.974131 -0.574149 0.479262 25 6 0 -2.994012 3.608055 -0.292425 26 6 0 5.158281 -0.666298 1.223015 27 6 0 4.034620 -0.132256 -0.848709 28 6 0 6.375590 -0.316979 0.660451 29 6 0 5.247468 0.218073 -1.422676 30 6 0 6.421305 0.127371 -0.666623 31 6 0 7.681994 0.488628 -1.256369 32 1 0 -1.519273 -1.969131 1.058051 33 1 0 -0.343969 1.144545 1.132530 34 1 0 -1.719491 0.407375 1.993868 35 1 0 -0.125531 -2.073289 -1.665974 36 1 0 -1.773748 -2.651118 -1.336008 37 1 0 -0.383481 -3.455186 -0.582669 38 1 0 -1.026874 1.242008 -1.341420 39 1 0 -2.694950 0.040075 -2.559034 40 1 0 -5.980309 -1.249780 0.919855 41 1 0 -5.093317 -0.309582 -3.178868 42 1 0 -3.675411 1.985396 2.323087 43 1 0 3.095859 -1.143141 3.228502 44 1 0 -3.115506 4.364836 -1.054017 45 1 0 5.135499 -1.024585 2.246366 46 1 0 3.117828 -0.065082 -1.422323 47 1 0 7.289735 -0.391494 1.238425 48 1 0 5.291171 0.562216 -2.449881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531037 4.239654 6.295539 0.000000 5 N 4.975622 3.364841 6.045293 2.987482 0.000000 6 N 2.561240 5.341590 8.682257 3.077903 4.877429 7 N 5.885763 4.489162 6.301562 2.864132 1.349064 8 N 7.045246 4.506626 5.880767 4.817474 2.186414 9 N 9.345176 12.848767 15.737087 9.506102 11.255079 10 C 3.802559 2.863738 5.661177 1.407464 2.463457 11 C 2.834409 3.114586 6.351437 2.387201 3.818183 12 C 3.569866 2.876207 6.369479 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138205 6.363369 2.816329 5.007993 15 C 1.744520 4.162376 7.820907 2.981158 4.309196 16 C 5.225502 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611927 3.610847 2.754460 3.633311 18 C 2.534987 6.261312 9.942826 4.323535 5.697283 19 C 6.536944 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144185 4.592822 21 C 5.820463 3.388508 5.775646 4.225208 1.341412 22 C 1.715253 6.012496 10.130052 5.046908 5.833390 23 C 7.480777 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642673 11.096970 5.128697 6.702049 25 C 7.009191 4.999580 6.173480 4.079816 2.086778 26 C 4.698377 8.733087 12.401901 6.498226 7.844404 27 C 4.972927 8.058710 11.025197 4.852387 6.794086 28 C 6.073654 10.008238 13.503633 7.428500 8.889379 29 C 6.290335 9.423638 12.245663 6.034911 7.974613 30 C 6.755899 10.316958 13.431638 7.228299 8.946109 31 C 8.189582 11.715890 14.696719 8.467436 10.208063 32 H 2.789336 2.387927 6.069234 3.304451 4.041704 33 H 3.266279 3.868751 7.410755 2.536768 2.078903 34 H 3.217826 2.282791 6.429084 3.350262 2.061184 35 H 4.400576 4.968491 6.901307 2.509485 5.192074 36 H 4.818512 3.951876 5.428561 3.121844 5.134175 37 H 3.891687 4.675445 7.063160 3.837187 5.915727 38 H 5.159574 4.537281 6.319718 0.973349 2.547316 39 H 6.419041 4.489470 4.494648 2.348308 3.909148 40 H 6.954448 2.580191 2.608400 5.832409 4.986758 41 H 8.326223 5.190388 2.590311 4.773605 5.423322 42 H 5.678140 2.970654 5.834092 4.872694 2.128573 43 H 2.451379 6.819468 11.090357 6.079001 6.631214 44 H 7.964988 5.998663 6.591560 4.682999 3.127547 45 H 4.424012 8.706436 12.639577 6.988060 8.073801 46 H 4.904935 7.434785 10.098798 3.924130 6.122160 47 H 6.774502 10.870077 14.500126 8.468471 9.802309 48 H 7.116492 9.901236 12.364632 6.202812 8.290149 6 7 8 9 10 6 N 0.000000 7 N 5.225625 0.000000 8 N 7.050563 2.253753 0.000000 9 N 7.614917 10.961666 13.053392 0.000000 10 C 3.213017 2.969888 4.411984 10.375391 0.000000 11 C 2.488334 4.469041 5.834457 10.047120 1.555562 12 C 3.591860 2.427778 3.601612 10.461405 1.547727 13 C 4.647755 3.294023 4.151083 11.798182 1.531823 14 C 2.992564 5.403208 6.895979 10.063239 2.546839 15 C 1.296372 4.946059 6.476780 8.869482 2.534488 16 C 5.514889 4.082816 4.243689 12.912061 2.561590 17 C 5.450030 3.618734 4.525169 12.160169 2.551339 18 C 1.380664 6.099191 7.854023 6.862615 4.405225 19 C 6.840255 4.972887 4.702959 14.201796 3.854640 20 C 6.787293 4.587615 4.959606 13.510379 3.842477 21 C 6.102288 2.198889 1.322885 12.519921 3.526190 22 C 2.315815 6.493652 7.949218 7.761744 4.760267 23 C 7.360933 5.157848 5.022059 14.446035 4.320756 24 C 2.460670 6.876063 8.792993 5.387730 5.527263 25 C 6.533005 1.321992 1.355537 12.114295 4.072713 26 C 3.739887 8.073949 9.903733 4.831544 6.815694 27 C 2.842167 6.700554 8.798353 4.832249 5.589733 28 C 4.878114 8.966682 10.885112 3.509109 7.921713 29 C 4.226462 7.748142 9.886521 3.508771 6.890828 30 C 5.071105 8.820022 10.876324 2.595985 7.953026 31 C 6.475042 9.979716 12.061781 1.158054 9.283233 32 H 3.328726 4.933638 5.913547 10.941379 2.140798 33 H 3.036080 2.721165 4.204819 9.490995 2.159728 34 H 3.997846 3.302551 3.914441 11.069092 2.200615 35 H 2.752182 5.337382 7.093714 9.272764 2.810000 36 H 4.032610 5.492249 6.787109 11.025758 2.769229 37 H 3.215118 6.409205 7.848728 10.085250 3.494362 38 H 3.798611 2.054949 4.152481 9.742897 1.936758 39 H 5.212532 3.575637 4.906693 11.446103 2.725144 40 H 7.583318 5.776813 5.185217 15.052505 4.715148 41 H 7.523225 5.201950 5.603944 13.908995 4.717967 42 H 6.402006 3.226326 2.155210 13.075767 3.916652 43 H 3.358726 7.324278 8.676910 7.724878 5.770727 44 H 7.266052 2.101914 2.151016 12.363396 4.910843 45 H 4.092518 8.464627 10.136542 5.635982 7.100457 46 H 2.469937 5.935493 8.095155 5.651433 4.806772 47 H 5.842846 9.923497 11.779797 3.488965 8.902725 48 H 4.861748 7.896816 10.098053 3.487766 7.225406 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889627 3.861743 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840430 4.494162 17 C 3.548720 3.660776 1.395492 3.583427 4.888811 18 C 3.670999 4.425497 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829520 20 C 4.723227 4.816232 2.436807 4.643014 6.145021 21 C 4.797931 2.527923 3.431188 6.002916 5.394145 22 C 3.914102 4.506455 6.162373 4.777035 2.434717 23 C 5.056885 5.074131 2.788933 5.161709 6.512798 24 C 4.940130 5.573228 7.019833 5.312445 3.585361 25 C 5.598247 3.473894 4.010412 6.515993 6.180262 26 C 6.159324 6.718552 8.317245 6.569401 4.720259 27 C 5.225439 5.825474 7.025054 5.364894 4.127874 28 C 7.354484 7.858216 9.422654 7.643689 5.971464 29 C 6.588830 7.107240 8.299313 6.631950 5.513516 30 C 7.537653 8.026573 9.413856 7.669599 6.301485 31 C 8.921572 9.364572 10.722446 8.981610 7.721616 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721695 1.089874 2.897556 4.203640 3.033777 35 H 2.160619 4.172501 3.509752 1.090490 2.738068 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685729 3.766532 3.750315 39 H 3.735346 3.917147 2.133604 3.577867 4.908518 40 H 5.159344 5.044443 3.426075 5.645406 6.479983 41 H 5.604230 5.735567 3.423561 5.339518 6.999165 42 H 4.942073 2.860788 3.752225 6.229846 5.529019 43 H 4.948850 5.364160 7.159072 5.825736 3.494277 44 H 6.457700 4.456991 4.797620 7.243175 7.037811 45 H 6.334154 6.888508 8.583725 6.863446 4.839115 46 H 4.581204 5.216543 6.173961 4.623391 3.728224 47 H 8.291624 8.766166 10.410437 8.612433 6.866409 48 H 7.060608 7.544450 8.550617 6.972587 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767541 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402359 4.185118 6.870464 4.129396 4.804898 22 C 6.652446 7.247173 1.368380 8.008083 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911135 7.745841 1.475048 9.258360 9.117000 25 C 4.534505 4.153221 7.384874 5.130992 4.785583 26 C 9.126026 9.106640 2.508038 10.487486 10.473718 27 C 8.099620 7.516346 2.484433 9.395693 8.888630 28 C 10.322058 10.101084 3.778904 11.674915 11.479507 29 C 9.423133 8.687900 3.763851 10.700842 10.047468 30 C 10.454444 9.913562 4.266655 11.771163 11.286221 31 C 11.808449 11.139271 5.704570 13.109708 12.500545 32 H 2.766012 3.846957 4.314983 3.986054 4.811899 33 H 4.123140 4.470987 3.660363 5.449164 5.722579 34 H 2.941983 4.210032 4.681545 4.229803 5.209820 35 H 4.551005 3.774220 4.071746 5.567077 4.933137 36 H 3.380587 2.959058 5.335420 4.155647 3.803336 37 H 4.574049 4.589825 4.289930 5.531755 5.540666 38 H 3.962581 2.851109 4.918160 5.012432 4.165155 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839241 2.167384 8.869596 3.400585 1.083204 42 H 3.335844 4.693613 7.095672 3.997794 5.204853 43 H 7.568033 8.282265 2.213721 8.915174 9.545098 44 H 5.408744 4.672492 8.125407 5.877652 5.188107 45 H 9.249417 9.498270 2.735432 10.614259 10.840254 46 H 7.331018 6.551320 2.673530 8.582147 7.912587 47 H 11.258038 11.134461 4.655150 12.619845 12.511580 48 H 9.762340 8.771805 4.633909 10.984346 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756501 8.826322 0.000000 24 C 7.935174 2.536641 9.768461 0.000000 25 C 2.091578 7.702574 5.217715 8.163415 0.000000 26 C 9.018961 3.022463 11.072259 1.401382 9.328802 27 C 8.101105 3.766791 9.714267 1.400870 7.981294 28 C 10.095401 4.404269 12.175058 2.421977 10.203103 29 C 9.281995 4.948104 10.949105 2.422059 8.982841 30 C 10.213316 5.202950 12.118633 2.791746 10.045068 31 C 11.475717 6.616684 13.395648 4.229676 11.164100 32 H 4.769708 4.230426 4.838897 5.697233 5.924833 33 H 3.245649 3.817525 6.102003 4.693256 3.888715 34 H 2.642698 4.445464 5.187964 5.972834 4.134718 35 H 6.321402 4.870227 5.693613 4.863815 6.510952 36 H 5.984410 5.798425 4.302191 6.375510 6.461838 37 H 6.875096 4.677660 5.930526 5.330747 7.535814 38 H 3.770807 5.622419 5.056709 5.623465 3.250877 39 H 4.680260 7.217226 3.372224 7.354261 4.237621 40 H 4.581659 8.524822 2.163075 9.987065 5.829764 41 H 5.641592 9.388893 2.141564 9.781131 5.299671 42 H 1.081186 6.862530 4.882274 8.274446 3.152496 43 H 7.558054 1.079927 9.796977 2.941672 8.488658 44 H 3.135929 8.551847 5.751161 8.775390 1.080509 45 H 9.163400 2.726813 11.317341 2.162018 9.695141 46 H 7.455826 4.031224 8.803507 2.146726 7.219640 47 H 10.969784 5.068016 13.169677 3.406306 11.139810 48 H 9.611252 5.890360 11.100868 3.406729 9.087134 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805462 6.152688 8.075676 7.531709 8.391817 33 H 5.793280 4.972682 6.892850 6.217040 7.073933 34 H 7.003624 6.440593 8.236081 7.761902 8.569083 35 H 6.184218 4.662873 7.124708 5.846251 6.978730 36 H 7.651218 6.349745 8.708947 7.585330 8.679111 37 H 6.461387 5.534642 7.555047 6.775399 7.690701 38 H 6.962335 5.267835 7.825242 6.357862 7.561292 39 H 8.745061 6.945647 9.631577 8.025272 9.311012 40 H 11.157981 10.231103 12.393774 11.563088 12.578294 41 H 11.162396 9.422331 12.094472 10.502117 11.793593 42 H 9.288475 8.601705 10.444516 9.837273 10.692722 43 H 2.915981 4.304279 4.246653 5.302432 5.276817 44 H 9.947499 8.449277 10.720993 9.341888 10.443034 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399592 3.328944 0.000000 34 H 9.947792 2.561957 1.782522 0.000000 35 H 8.227311 3.061646 4.270105 4.699877 0.000000 36 H 9.963705 2.502275 4.748158 4.521659 1.777465 37 H 9.003302 2.488040 4.909277 4.831443 1.774747 38 H 8.741808 4.038729 2.568324 3.507204 3.450934 39 H 10.468004 4.301445 4.513824 4.670691 3.444674 40 H 13.943333 4.520775 6.127508 4.696193 6.453146 41 H 12.943791 5.786136 6.577154 6.217229 5.484378 42 H 12.001811 4.678411 3.636340 2.534593 6.707248 43 H 6.618865 5.166484 4.632388 5.207304 5.932826 44 H 11.473968 6.864978 4.778355 5.186517 7.124878 45 H 4.587331 6.825705 5.997526 7.007507 6.639625 46 H 4.600625 5.592885 4.469285 5.940811 3.822517 47 H 2.674411 8.950983 7.787430 9.076070 8.139419 48 H 2.673186 8.068175 6.702803 8.301823 6.074624 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096276 4.633116 2.389498 0.000000 40 H 4.974718 6.200474 5.988229 4.955803 0.000000 41 H 4.460769 6.230380 4.724363 2.501723 4.297704 42 H 6.205043 6.991435 4.582138 5.346091 4.212835 43 H 6.842647 5.654767 6.600761 8.272185 9.365791 44 H 7.148667 8.296920 3.767896 4.598423 6.605087 45 H 7.950893 6.661111 7.482278 9.248854 11.196942 46 H 5.533764 4.945401 4.346675 5.923812 9.469181 47 H 9.689187 8.460546 8.859454 10.691159 13.301587 48 H 7.840874 7.199144 6.450465 8.003916 11.903138 41 42 43 44 45 41 H 0.000000 42 H 6.127716 0.000000 43 H 10.431290 7.513828 0.000000 44 H 5.502446 4.168940 9.341243 0.000000 45 H 11.600563 9.311176 2.266888 10.393145 0.000000 46 H 8.400484 8.023756 4.774188 7.655996 4.295453 47 H 13.147592 11.272113 4.702551 11.668205 2.461196 48 H 10.446485 10.257010 6.322316 9.331697 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302099530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3360 2949. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000831 -0.000002956 -0.000001870 2 9 0.000000555 -0.000002412 -0.000000144 3 9 -0.000000320 0.000001282 0.000000657 4 8 -0.000000280 0.000001397 0.000000717 5 7 0.000000058 -0.000001149 0.000003161 6 7 0.000000020 -0.000000066 -0.000001633 7 7 -0.000000038 0.000000657 0.000004259 8 7 0.000000277 -0.000000936 0.000005757 9 7 -0.000000545 0.000002768 -0.000001108 10 6 -0.000000139 0.000000032 0.000000202 11 6 0.000000219 -0.000000449 -0.000001584 12 6 0.000000203 -0.000001547 0.000001493 13 6 -0.000000062 0.000000341 0.000000494 14 6 -0.000000047 0.000001099 -0.000002717 15 6 0.000000417 -0.000001234 -0.000001766 16 6 0.000000170 -0.000000848 0.000000118 17 6 -0.000000426 0.000001909 0.000000691 18 6 0.000000365 -0.000001092 -0.000001685 19 6 0.000000120 -0.000000611 0.000000263 20 6 -0.000000514 0.000002276 0.000000769 21 6 -0.000000158 -0.000002168 0.000003726 22 6 0.000000629 -0.000002935 -0.000001943 23 6 -0.000000238 0.000000962 0.000000626 24 6 0.000000158 -0.000000261 -0.000001599 25 6 -0.000000676 -0.000000439 0.000004715 26 6 0.000000315 -0.000001169 -0.000001986 27 6 -0.000000207 0.000001293 -0.000001038 28 6 0.000000229 -0.000000318 -0.000001921 29 6 -0.000000377 0.000002132 -0.000001053 30 6 -0.000000224 0.000001283 -0.000001304 31 6 -0.000000264 0.000002053 -0.000001337 32 1 0.000000366 -0.000001431 -0.000001891 33 1 0.000000230 -0.000001439 0.000001574 34 1 0.000000487 -0.000002584 0.000001059 35 1 -0.000000278 0.000001988 -0.000002410 36 1 -0.000000138 0.000001472 -0.000002680 37 1 0.000000119 0.000000655 -0.000004019 38 1 -0.000000418 0.000001537 0.000001868 39 1 -0.000000689 0.000002904 0.000000816 40 1 0.000000319 -0.000001597 0.000000087 41 1 -0.000000781 0.000003487 0.000001018 42 1 0.000000475 -0.000003149 0.000003448 43 1 0.000000873 -0.000003766 -0.000002070 44 1 -0.000000588 0.000001068 0.000006262 45 1 0.000000659 -0.000002348 -0.000002475 46 1 -0.000000375 0.000001930 -0.000000786 47 1 0.000000346 -0.000000967 -0.000002214 48 1 -0.000000659 0.000003346 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000054 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -3.82D-11 DEPred=-1.86D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.81595448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 -0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11463 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 0.00000 0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00611 D4 3.12663 0.00000 0.00000 0.00001 0.00001 3.12663 D5 -2.90048 0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30042 -0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02897 -0.00000 0.00000 -0.00002 -0.00002 3.02895 D9 0.01399 -0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01983 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.531466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550223 2.613106 2 9 0 -3.555637 -0.925056 1.740159 3 9 0 -6.938567 -0.986891 -1.491870 4 8 0 -0.783423 0.307281 -1.221401 5 7 0 -2.204355 2.004699 0.784784 6 7 0 1.569344 -1.036720 0.238606 7 7 0 -1.995098 2.742742 -0.324936 8 7 0 -3.830430 3.466167 0.764842 9 7 0 8.697227 0.779567 -1.731505 10 6 0 -1.506735 -0.179290 -0.116402 11 6 0 -0.867492 -1.537581 0.291260 12 6 0 -1.388219 0.834171 1.047347 13 6 0 -2.976244 -0.397450 -0.489806 14 6 0 -0.783596 -2.491033 -0.903359 15 6 0 0.498883 -1.349174 0.899715 16 6 0 -3.934662 -0.764742 0.452949 17 6 0 -3.420153 -0.237131 -1.803062 18 6 0 2.669324 -0.932465 1.066500 19 6 0 -5.270032 -0.968937 0.152491 20 6 0 -4.751856 -0.432983 -2.158328 21 6 0 -3.307308 2.438460 1.413060 22 6 0 2.416520 -1.173448 2.389558 23 6 0 -5.651663 -0.795622 -1.169322 24 6 0 3.974133 -0.574150 0.479260 25 6 0 -2.994021 3.608049 -0.292406 26 6 0 5.158276 -0.666237 1.223032 27 6 0 4.034631 -0.132324 -0.848734 28 6 0 6.375585 -0.316922 0.660467 29 6 0 5.247479 0.218000 -1.422702 30 6 0 6.421308 0.127360 -0.666630 31 6 0 7.681998 0.488613 -1.256377 32 1 0 -1.519271 -1.969133 1.058043 33 1 0 -0.343971 1.144543 1.132545 34 1 0 -1.719492 0.407363 1.993878 35 1 0 -0.125533 -2.073272 -1.665985 36 1 0 -1.773747 -2.651107 -1.336018 37 1 0 -0.383476 -3.455177 -0.582687 38 1 0 -1.026868 1.242023 -1.341403 39 1 0 -2.694948 0.040106 -2.559030 40 1 0 -5.980306 -1.249790 0.919846 41 1 0 -5.093314 -0.309547 -3.178868 42 1 0 -3.675441 1.985356 2.323081 43 1 0 3.095858 -1.143152 3.228500 44 1 0 -3.115512 4.364837 -1.053991 45 1 0 5.135488 -1.024466 2.246403 46 1 0 3.117845 -0.065199 -1.422363 47 1 0 7.289723 -0.391387 1.238457 48 1 0 5.291189 0.562089 -2.449925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531031 4.239653 6.295540 0.000000 5 N 4.975613 3.364843 6.045290 2.987482 0.000000 6 N 2.561240 5.341587 8.682256 3.077901 4.877432 7 N 5.885751 4.489169 6.301570 2.864135 1.349064 8 N 7.045239 4.506616 5.880730 4.817464 2.186414 9 N 9.345177 12.848769 15.737085 9.506103 11.255094 10 C 3.802554 2.863736 5.661177 1.407464 2.463456 11 C 2.834409 3.114581 6.351437 2.387200 3.818182 12 C 3.569857 2.876207 6.369477 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826784 14 C 3.953183 4.138198 6.363368 2.816330 5.007992 15 C 1.744521 4.162373 7.820907 2.981155 4.309195 16 C 5.225499 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611926 3.610847 2.754461 3.633306 18 C 2.534987 6.261311 9.942826 4.323532 5.697284 19 C 6.536942 2.337042 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592817 21 C 5.820458 3.388496 5.775612 4.225199 1.341412 22 C 1.715252 6.012494 10.130051 5.046902 5.833387 23 C 7.480776 3.588196 1.340426 4.991880 4.852243 24 C 3.981017 7.642672 11.096969 5.128695 6.702053 25 C 7.009181 4.999577 6.173461 4.079809 2.086778 26 C 4.698378 8.733080 12.401900 6.498213 7.844379 27 C 4.972930 8.058719 11.025197 4.852399 6.794129 28 C 6.073655 10.008233 13.503631 7.428489 8.889361 29 C 6.290337 9.423647 12.245663 6.034921 7.974654 30 C 6.755901 10.316959 13.431636 7.228299 8.946120 31 C 8.189584 11.715892 14.696717 8.467435 10.208077 32 H 2.789337 2.387921 6.069235 3.304451 4.041701 33 H 3.266269 3.868751 7.410753 2.536766 2.078903 34 H 3.217817 2.282793 6.429084 3.350262 2.061184 35 H 4.400581 4.968483 6.901302 2.509484 5.192072 36 H 4.818514 3.951866 5.428560 3.121849 5.134175 37 H 3.891693 4.675439 7.063162 3.837187 5.915726 38 H 5.159564 4.537282 6.319722 0.973349 2.547317 39 H 6.419041 4.489471 4.494647 2.348311 3.909143 40 H 6.954446 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590312 4.773606 5.423316 42 H 5.678138 2.970631 5.834046 4.872684 2.128573 43 H 2.451377 6.819466 11.090356 6.078997 6.631212 44 H 7.964977 5.998662 6.591546 4.682993 3.127547 45 H 4.424013 8.706424 12.639576 6.988041 8.073751 46 H 4.904938 7.434801 10.098800 3.924159 6.122237 47 H 6.774502 10.870067 14.500122 8.468455 9.802274 48 H 7.116494 9.901249 12.364632 6.202831 8.290213 6 7 8 9 10 6 N 0.000000 7 N 5.225625 0.000000 8 N 7.050565 2.253753 0.000000 9 N 7.614917 10.961674 13.053419 0.000000 10 C 3.213017 2.969891 4.411973 10.375394 0.000000 11 C 2.488334 4.469043 5.834446 10.047119 1.555562 12 C 3.591862 2.427778 3.601611 10.461416 1.547727 13 C 4.647754 3.294029 4.151061 11.798182 1.531822 14 C 2.992563 5.403213 6.895964 10.063233 2.546838 15 C 1.296372 4.946057 6.476777 8.869482 2.534487 16 C 5.514888 4.082824 4.243669 12.912062 2.561590 17 C 5.450030 3.618740 4.525138 12.160168 2.551340 18 C 1.380665 6.099186 7.854028 6.862616 4.405224 19 C 6.840254 4.972896 4.702932 14.201797 3.854640 20 C 6.787294 4.587621 4.959569 13.510377 3.842477 21 C 6.102291 2.198889 1.322884 12.519947 3.526179 22 C 2.315815 6.493643 7.949221 7.761746 4.760265 23 C 7.360932 5.157855 5.022024 14.446034 4.320756 24 C 2.460670 6.876061 8.793004 5.387731 5.527264 25 C 6.533005 1.321992 1.355538 12.114314 4.072706 26 C 3.739891 8.073914 9.903712 4.831544 6.815686 27 C 2.842161 6.700597 8.798405 4.832249 5.589745 28 C 4.878117 8.966654 10.885099 3.509108 7.921706 29 C 4.226458 7.748182 9.886575 3.508771 6.890839 30 C 5.071104 8.820027 10.876345 2.595985 7.953028 31 C 6.475041 9.979723 12.061805 1.158054 9.283235 32 H 3.328725 4.933640 5.913535 10.941378 2.140798 33 H 3.036084 2.721160 4.204823 9.491008 2.159727 34 H 3.997849 3.302552 3.914443 11.069103 2.200615 35 H 2.752184 5.337384 7.093698 9.272760 2.809999 36 H 4.032610 5.492257 6.787090 11.025753 2.769231 37 H 3.215114 6.409208 7.848714 10.085236 3.494362 38 H 3.798607 2.054952 4.152474 9.742898 1.936758 39 H 5.212534 3.575641 4.906663 11.446102 2.725145 40 H 7.583317 5.776822 5.185194 15.052506 4.715147 41 H 7.523225 5.201955 5.603904 13.908992 4.717967 42 H 6.402011 3.226326 2.155210 13.075798 3.916638 43 H 3.358726 7.324269 8.676917 7.724884 5.770725 44 H 7.266051 2.101914 2.151016 12.363413 4.910838 45 H 4.092527 8.464567 10.136493 5.635980 7.100444 46 H 2.469925 5.935576 8.095241 5.651433 4.806797 47 H 5.842850 9.923450 11.779764 3.488964 8.902714 48 H 4.861741 7.896885 10.098134 3.487767 7.225423 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507546 2.889627 3.861742 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840426 4.494161 17 C 3.548722 3.660775 1.395492 3.583430 4.888812 18 C 3.670999 4.425497 5.880542 4.269911 2.216366 19 C 4.441280 4.372692 2.449614 4.853834 5.829520 20 C 4.723229 4.816231 2.436807 4.643017 6.145021 21 C 4.797920 2.527923 3.431165 6.002902 5.394144 22 C 3.914101 4.506452 6.162371 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512798 24 C 4.940130 5.573232 7.019833 5.312444 3.585360 25 C 5.598240 3.473893 4.010399 6.515984 6.180258 26 C 6.159328 6.718533 8.317239 6.569419 4.720263 27 C 5.225432 5.825508 7.025061 5.364867 4.127870 28 C 7.354487 7.858202 9.422649 7.643701 5.971466 29 C 6.588824 7.107271 8.299319 6.631926 5.513513 30 C 7.537652 8.026582 9.413856 7.669594 6.301485 31 C 8.921571 9.364582 10.722447 8.981603 7.721615 32 H 1.094993 2.806386 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455231 4.189938 2.642581 34 H 2.721694 1.089874 2.897557 4.203639 3.033777 35 H 2.160619 4.172501 3.509748 1.090490 2.738071 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685732 3.766534 3.750311 39 H 3.735350 3.917146 2.133605 3.577873 4.908520 40 H 5.159342 5.044443 3.426075 5.645401 6.479982 41 H 5.604232 5.735565 3.423560 5.339522 6.999166 42 H 4.942060 2.860787 3.752195 6.229826 5.529017 43 H 4.948849 5.364158 7.159071 5.825736 3.494276 44 H 6.457695 4.456990 4.797611 7.243167 7.037808 45 H 6.334165 6.888470 8.583716 6.863481 4.839123 46 H 4.581193 5.216603 6.173975 4.623341 3.728217 47 H 8.291629 8.766140 10.410428 8.612454 6.866412 48 H 7.060599 7.544497 8.550627 6.972549 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767541 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402336 4.185089 6.870471 4.129368 4.804865 22 C 6.652444 7.247172 1.368381 8.008082 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911135 7.745840 1.475048 9.258360 9.116999 25 C 4.534496 4.153201 7.384874 5.130980 4.785560 26 C 9.126020 9.106636 2.508039 10.487482 10.473715 27 C 8.099627 7.516350 2.484433 9.395697 8.888632 28 C 10.322054 10.101080 3.778905 11.674911 11.479504 29 C 9.423140 8.687903 3.763852 10.700845 10.047468 30 C 10.454445 9.913561 4.266656 11.771162 11.286219 31 C 11.808450 11.139269 5.704570 13.109708 12.500543 32 H 2.766010 3.846960 4.314984 3.986053 4.811902 33 H 4.123140 4.470985 3.660364 5.449163 5.722577 34 H 2.941984 4.210032 4.681546 4.229804 5.209820 35 H 4.550999 3.774218 4.071750 5.567071 4.933134 36 H 3.380581 2.959064 5.335420 4.155642 3.803340 37 H 4.574047 4.589830 4.289928 5.531754 5.540671 38 H 3.962584 2.851112 4.918154 5.012436 4.165159 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335810 4.693578 7.095683 3.997753 5.204811 43 H 7.568031 8.282264 2.213722 8.915172 9.545097 44 H 5.408738 4.672475 8.125406 5.877644 5.188088 45 H 9.249408 9.498266 2.735434 10.614254 10.840252 46 H 7.331031 6.551328 2.673530 8.582155 7.912591 47 H 11.258030 11.134454 4.655150 12.619839 12.511575 48 H 9.762350 8.771810 4.633909 10.984352 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756468 8.826322 0.000000 24 C 7.935187 2.536643 9.768460 0.000000 25 C 2.091578 7.702571 5.217697 8.163420 0.000000 26 C 9.018945 3.022461 11.072257 1.401382 9.328773 27 C 8.101155 3.766797 9.714269 1.400870 7.981343 28 C 10.095392 4.404269 12.175055 2.421977 10.203082 29 C 9.282046 4.948109 10.949106 2.422059 8.982891 30 C 10.213338 5.202953 12.118631 2.791746 10.045082 31 C 11.475742 6.616688 13.395647 4.229677 11.164117 32 H 4.769695 4.230426 4.838898 5.697233 5.924825 33 H 3.245656 3.817522 6.102002 4.693262 3.888716 34 H 2.642700 4.445461 5.187964 5.972838 4.134719 35 H 6.321387 4.870231 5.693608 4.863816 6.510941 36 H 5.984391 5.798425 4.302190 6.375509 6.461829 37 H 6.875083 4.677660 5.930528 5.330741 7.535805 38 H 3.770801 5.622410 5.056712 5.623461 3.250871 39 H 4.680234 7.217226 3.372224 7.354261 4.237599 40 H 4.581634 8.524821 2.163075 9.987065 5.829755 41 H 5.641557 9.388893 2.141564 9.781131 5.299646 42 H 1.081186 6.862539 4.882230 8.274462 3.152496 43 H 7.558062 1.079927 9.796976 2.941675 8.488658 44 H 3.135929 8.551842 5.751148 8.775393 1.080509 45 H 9.163358 2.726807 11.317339 2.162019 9.695084 46 H 7.455905 4.031231 8.803511 2.146726 7.219727 47 H 10.969758 5.068014 13.169673 3.406306 11.139768 48 H 9.611325 5.890366 11.100870 3.406729 9.087214 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805468 6.152682 8.075681 7.531703 8.391817 33 H 5.793257 4.972726 6.892834 6.217079 7.073944 34 H 7.003607 6.440623 8.236069 7.761930 8.569091 35 H 6.184239 4.662847 7.124723 5.846227 6.978727 36 H 7.651235 6.349722 8.708960 7.585309 8.679107 37 H 6.461410 5.534600 7.555063 6.775360 7.690689 38 H 6.962312 5.267858 7.825222 6.357882 7.561291 39 H 8.745058 6.945652 9.631573 8.025275 9.311011 40 H 11.157978 10.231108 12.393771 11.563092 12.578294 41 H 11.162394 9.422331 12.094469 10.502115 11.793590 42 H 9.288466 8.601754 10.444514 9.837323 10.692748 43 H 2.915977 4.304289 4.246653 5.302443 5.276823 44 H 9.947467 8.449327 10.720968 9.341939 10.443046 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399605 3.328942 0.000000 34 H 9.947802 2.561954 1.782522 0.000000 35 H 8.227307 3.061646 4.270107 4.699878 0.000000 36 H 9.963700 2.502274 4.748160 4.521658 1.777465 37 H 9.003289 2.488042 4.909277 4.831443 1.774747 38 H 8.741808 4.038728 2.568320 3.507204 3.450933 39 H 10.468002 4.301450 4.513823 4.670692 3.444675 40 H 13.943334 4.520773 6.127507 4.696194 6.453139 41 H 12.943788 5.786140 6.577151 6.217229 5.484377 42 H 12.001840 4.678394 3.636349 2.534595 6.707231 43 H 6.618872 5.166483 4.632386 5.207301 5.932830 44 H 11.473983 6.864972 4.778355 5.186518 7.124869 45 H 4.587330 6.825717 5.997478 7.007471 6.639662 46 H 4.600625 5.592873 4.469362 5.940862 3.822462 47 H 2.674412 8.950990 7.787399 9.076047 8.139444 48 H 2.673186 8.068165 6.702862 8.301865 6.074584 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964130 4.801384 0.000000 39 H 3.096287 4.633123 2.389501 0.000000 40 H 4.974711 6.200471 5.988233 4.955803 0.000000 41 H 4.460776 6.230386 4.724366 2.501723 4.297704 42 H 6.205017 6.991417 4.582131 5.346061 4.212795 43 H 6.842647 5.654765 6.600754 8.272185 9.365789 44 H 7.148660 8.296912 3.767891 4.598404 6.605082 45 H 7.950926 6.661161 7.482243 9.248850 11.196937 46 H 5.533720 4.945326 4.346726 5.923822 9.469190 47 H 9.689208 8.460577 8.859424 10.691153 13.301581 48 H 7.840838 7.199085 6.450502 8.003921 11.903145 41 42 43 44 45 41 H 0.000000 42 H 6.127673 0.000000 43 H 10.431290 7.513843 0.000000 44 H 5.502424 4.168940 9.341241 0.000000 45 H 11.600563 9.311142 2.266868 10.393083 0.000000 46 H 8.400485 8.023830 4.774202 7.656086 4.295454 47 H 13.147588 11.272095 4.702545 11.668158 2.461194 48 H 10.446483 10.257081 6.322329 9.331781 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6310122504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000753 -0.000003410 -0.000002065 2 9 0.000000429 -0.000002418 -0.000000106 3 9 -0.000000286 0.000001281 0.000000675 4 8 -0.000000439 0.000001411 0.000000675 5 7 0.000000035 -0.000001131 0.000003074 6 7 0.000000299 -0.000000393 -0.000001541 7 7 -0.000000656 -0.000000348 0.000003615 8 7 -0.000000535 -0.000001647 0.000004763 9 7 -0.000000401 0.000002729 -0.000001239 10 6 0.000000123 -0.000000014 0.000000347 11 6 0.000000136 -0.000000517 -0.000001529 12 6 0.000000180 -0.000001212 0.000001455 13 6 -0.000000132 0.000000373 0.000000247 14 6 -0.000000043 0.000000955 -0.000002783 15 6 0.000000190 -0.000000866 -0.000001571 16 6 0.000000184 -0.000000903 0.000000217 17 6 -0.000000457 0.000001959 0.000000712 18 6 0.000000281 -0.000001169 -0.000001752 19 6 0.000000125 -0.000000603 0.000000291 20 6 -0.000000502 0.000002251 0.000000818 21 6 0.000000593 -0.000001816 0.000004197 22 6 0.000000770 -0.000002536 -0.000001914 23 6 -0.000000272 0.000000989 0.000000494 24 6 0.000000178 -0.000000348 -0.000001623 25 6 0.000000107 0.000000860 0.000005971 26 6 0.000000392 -0.000001106 -0.000002021 27 6 -0.000000241 0.000001333 -0.000001091 28 6 0.000000202 -0.000000361 -0.000001886 29 6 -0.000000368 0.000002097 -0.000000889 30 6 -0.000000115 0.000001256 -0.000001456 31 6 -0.000000527 0.000002139 -0.000001108 32 1 0.000000498 -0.000001433 -0.000001979 33 1 0.000000171 -0.000001421 0.000001620 34 1 0.000000469 -0.000002594 0.000001009 35 1 -0.000000261 0.000002024 -0.000002379 36 1 -0.000000138 0.000001487 -0.000002680 37 1 0.000000106 0.000000671 -0.000004016 38 1 -0.000000444 0.000001551 0.000001900 39 1 -0.000000616 0.000002896 0.000000865 40 1 0.000000328 -0.000001598 0.000000105 41 1 -0.000000801 0.000003473 0.000001030 42 1 0.000000412 -0.000003127 0.000003481 43 1 0.000000938 -0.000003696 -0.000002107 44 1 -0.000000606 0.000000990 0.000006193 45 1 0.000000624 -0.000002408 -0.000002461 46 1 -0.000000352 0.000001959 -0.000000745 47 1 0.000000335 -0.000000991 -0.000002259 48 1 -0.000000668 0.000003380 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000068 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -3.00D-11 DEPred=-2.53D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-9.39602326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.310393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550219 2.613109 2 9 0 -3.555641 -0.925044 1.740162 3 9 0 -6.938569 -0.986907 -1.491868 4 8 0 -0.783427 0.307271 -1.221408 5 7 0 -2.204355 2.004701 0.784769 6 7 0 1.569343 -1.036723 0.238608 7 7 0 -1.995108 2.742731 -0.324962 8 7 0 -3.830410 3.466191 0.764843 9 7 0 8.697224 0.779576 -1.731500 10 6 0 -1.506737 -0.179295 -0.116405 11 6 0 -0.867494 -1.537583 0.291263 12 6 0 -1.388221 0.834174 1.047337 13 6 0 -2.976246 -0.397457 -0.489807 14 6 0 -0.783596 -2.491041 -0.903350 15 6 0 0.498881 -1.349173 0.899719 16 6 0 -3.934665 -0.764740 0.452951 17 6 0 -3.420154 -0.237150 -1.803065 18 6 0 2.669323 -0.932464 1.066502 19 6 0 -5.270035 -0.968939 0.152494 20 6 0 -4.751857 -0.433005 -2.158330 21 6 0 -3.307289 2.438486 1.413063 22 6 0 2.416519 -1.173441 2.389561 23 6 0 -5.651665 -0.795636 -1.169321 24 6 0 3.974132 -0.574149 0.479262 25 6 0 -2.994014 3.608057 -0.292417 26 6 0 5.158280 -0.666285 1.223018 27 6 0 4.034623 -0.132272 -0.848715 28 6 0 6.375589 -0.316968 0.660455 29 6 0 5.247471 0.218056 -1.422682 30 6 0 6.421306 0.127367 -0.666625 31 6 0 7.681996 0.488623 -1.256371 32 1 0 -1.519272 -1.969132 1.058048 33 1 0 -0.343971 1.144545 1.132534 34 1 0 -1.719494 0.407372 1.993870 35 1 0 -0.125530 -2.073284 -1.665976 36 1 0 -1.773746 -2.651115 -1.336012 37 1 0 -0.383479 -3.455184 -0.582673 38 1 0 -1.026875 1.242011 -1.341417 39 1 0 -2.694949 0.040080 -2.559034 40 1 0 -5.980309 -1.249784 0.919850 41 1 0 -5.093315 -0.309579 -3.178871 42 1 0 -3.675412 1.985394 2.323093 43 1 0 3.095858 -1.143137 3.228502 44 1 0 -3.115508 4.364840 -1.054007 45 1 0 5.135496 -1.024559 2.246374 46 1 0 3.117832 -0.065108 -1.422333 47 1 0 7.289733 -0.391471 1.238432 48 1 0 5.291176 0.562186 -2.449892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531035 4.239654 6.295539 0.000000 5 N 4.975619 3.364842 6.045294 2.987483 0.000000 6 N 2.561240 5.341592 8.682257 3.077904 4.877432 7 N 5.885759 4.489162 6.301561 2.864132 1.349064 8 N 7.045242 4.506628 5.880772 4.817476 2.186414 9 N 9.345176 12.848770 15.737087 9.506104 11.255086 10 C 3.802557 2.863738 5.661177 1.407464 2.463458 11 C 2.834409 3.114587 6.351437 2.387201 3.818183 12 C 3.569863 2.876207 6.369479 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826787 14 C 3.953181 4.138205 6.363369 2.816329 5.007994 15 C 1.744520 4.162377 7.820907 2.981157 4.309196 16 C 5.225502 1.351396 3.585403 3.725988 3.282360 17 C 6.219731 3.611927 3.610847 2.754460 3.633311 18 C 2.534987 6.261314 9.942826 4.323535 5.697284 19 C 6.536945 2.337041 2.342702 4.862712 4.317488 20 C 7.373946 4.107466 2.352166 4.144185 4.592822 21 C 5.820460 3.388511 5.775650 4.225209 1.341412 22 C 1.715253 6.012497 10.130052 5.046906 5.833389 23 C 7.480777 3.588196 1.340426 4.991879 4.852247 24 C 3.981016 7.642675 11.096970 5.128698 6.702052 25 C 7.009187 4.999581 6.173483 4.079818 2.086778 26 C 4.698377 8.733088 12.401901 6.498224 7.844401 27 C 4.972928 8.058715 11.025197 4.852392 6.794098 28 C 6.073654 10.008240 13.503633 7.428499 8.889378 29 C 6.290335 9.423643 12.245664 6.034915 7.974625 30 C 6.755899 10.316961 13.431638 7.228301 8.946114 31 C 8.189582 11.715893 14.696719 8.467438 10.208069 32 H 2.789337 2.387928 6.069235 3.304451 4.041704 33 H 3.266274 3.868751 7.410755 2.536768 2.078903 34 H 3.217824 2.282792 6.429084 3.350262 2.061183 35 H 4.400577 4.968491 6.901306 2.509484 5.192074 36 H 4.818514 3.951875 5.428560 3.121845 5.134176 37 H 3.891690 4.675445 7.063160 3.837187 5.915728 38 H 5.159571 4.537281 6.319717 0.973349 2.547317 39 H 6.419040 4.489470 4.494648 2.348307 3.909148 40 H 6.954449 2.580190 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773604 5.423322 42 H 5.678136 2.970657 5.834097 4.872696 2.128573 43 H 2.451378 6.819469 11.090357 6.079000 6.631212 44 H 7.964984 5.998664 6.591563 4.683000 3.127547 45 H 4.424012 8.706436 12.639577 6.988056 8.073792 46 H 4.904936 7.434791 10.098799 3.924138 6.122180 47 H 6.774502 10.870077 14.500126 8.468469 9.802304 48 H 7.116492 9.901241 12.364633 6.202818 8.290167 6 7 8 9 10 6 N 0.000000 7 N 5.225628 0.000000 8 N 7.050566 2.253753 0.000000 9 N 7.614917 10.961674 13.053400 0.000000 10 C 3.213018 2.969888 4.411986 10.375394 0.000000 11 C 2.488334 4.469042 5.834459 10.047120 1.555562 12 C 3.591863 2.427778 3.601612 10.461411 1.547727 13 C 4.647755 3.294023 4.151086 11.798183 1.531823 14 C 2.992563 5.403209 6.895982 10.063236 2.546839 15 C 1.296372 4.946059 6.476781 8.869482 2.534488 16 C 5.514891 4.082816 4.243693 12.912063 2.561591 17 C 5.450030 3.618734 4.525174 12.160169 2.551339 18 C 1.380664 6.099192 7.854024 6.862615 4.405225 19 C 6.840256 4.972887 4.702964 14.201798 3.854641 20 C 6.787294 4.587615 4.959611 13.510379 3.842477 21 C 6.102291 2.198889 1.322885 12.519928 3.526192 22 C 2.315815 6.493650 7.949215 7.761744 4.760266 23 C 7.360933 5.157847 5.022064 14.446036 4.320756 24 C 2.460670 6.876066 8.792996 5.387731 5.527264 25 C 6.533008 1.321992 1.355537 12.114303 4.072715 26 C 3.739888 8.073945 9.903728 4.831544 6.815693 27 C 2.842166 6.700568 8.798366 4.832249 5.589737 28 C 4.878115 8.966681 10.885109 3.509109 7.921713 29 C 4.226462 7.748156 9.886535 3.508771 6.890832 30 C 5.071105 8.820028 10.876329 2.595985 7.953028 31 C 6.475042 9.979723 12.061787 1.158054 9.283235 32 H 3.328725 4.933638 5.913549 10.941379 2.140798 33 H 3.036083 2.721166 4.204818 9.491001 2.159728 34 H 3.997849 3.302551 3.914441 11.069098 2.200615 35 H 2.752180 5.337382 7.093716 9.272761 2.810000 36 H 4.032609 5.492249 6.787112 11.025755 2.769229 37 H 3.215116 6.409205 7.848730 10.085245 3.494362 38 H 3.798612 2.054949 4.152483 9.742901 1.936758 39 H 5.212532 3.575637 4.906697 11.446103 2.725143 40 H 7.583320 5.776813 5.185222 15.052507 4.715148 41 H 7.523225 5.201950 5.603949 13.908994 4.717967 42 H 6.402009 3.226325 2.155210 13.075774 3.916654 43 H 3.358726 7.324275 8.676907 7.724879 5.770726 44 H 7.266055 2.101914 2.151016 12.363404 4.910845 45 H 4.092520 8.464617 10.136530 5.635982 7.100455 46 H 2.469935 5.935515 8.095176 5.651433 4.806779 47 H 5.842847 9.923492 11.779789 3.488965 8.902724 48 H 4.861747 7.896837 10.098074 3.487766 7.225412 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840430 4.494163 17 C 3.548720 3.660776 1.395492 3.583427 4.888811 18 C 3.670999 4.425498 5.880543 4.269910 2.216366 19 C 4.441282 4.372692 2.449614 4.853837 5.829521 20 C 4.723228 4.816232 2.436807 4.643014 6.145021 21 C 4.797932 2.527923 3.431191 6.002918 5.394146 22 C 3.914102 4.506454 6.162372 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161708 6.512799 24 C 4.940130 5.573231 7.019834 5.312444 3.585361 25 C 5.598248 3.473895 4.010414 6.515995 6.180262 26 C 6.159325 6.718550 8.317245 6.569404 4.720260 27 C 5.225437 5.825484 7.025057 5.364887 4.127873 28 C 7.354485 7.858215 9.422654 7.643691 5.971464 29 C 6.588829 7.107250 8.299315 6.631944 5.513515 30 C 7.537653 8.026578 9.413857 7.669597 6.301486 31 C 8.921572 9.364577 10.722448 8.981607 7.721616 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642580 34 H 2.721695 1.089874 2.897555 4.203640 3.033777 35 H 2.160619 4.172502 3.509751 1.090490 2.738068 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685729 3.766532 3.750314 39 H 3.735345 3.917146 2.133604 3.577867 4.908517 40 H 5.159344 5.044444 3.426075 5.645406 6.479984 41 H 5.604230 5.735567 3.423561 5.339518 6.999165 42 H 4.942075 2.860788 3.752228 6.229848 5.529020 43 H 4.948850 5.364159 7.159072 5.825737 3.494277 44 H 6.457702 4.456991 4.797623 7.243177 7.037812 45 H 6.334156 6.888502 8.583723 6.863453 4.839117 46 H 4.581202 5.216559 6.173966 4.623379 3.728223 47 H 8.291625 8.766162 10.410436 8.612436 6.866410 48 H 7.060607 7.544463 8.550621 6.972577 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767541 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402363 4.185121 6.870465 4.129400 4.804902 22 C 6.652446 7.247173 1.368380 8.008084 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745841 1.475048 9.258361 9.117000 25 C 4.534507 4.153224 7.384875 5.130995 4.785586 26 C 9.126026 9.106639 2.508039 10.487487 10.473717 27 C 8.099623 7.516348 2.484433 9.395695 8.888631 28 C 10.322059 10.101083 3.778904 11.674915 11.479506 29 C 9.423137 8.687901 3.763851 10.700844 10.047468 30 C 10.454446 9.913562 4.266656 11.771164 11.286221 31 C 11.808451 11.139271 5.704570 13.109710 12.500545 32 H 2.766012 3.846958 4.314983 3.986055 4.811900 33 H 4.123140 4.470987 3.660364 5.449164 5.722579 34 H 2.941983 4.210032 4.681547 4.229803 5.209820 35 H 4.551005 3.774219 4.071746 5.567077 4.933136 36 H 3.380587 2.959058 5.335419 4.155647 3.803336 37 H 4.574049 4.589825 4.289929 5.531755 5.540666 38 H 3.962581 2.851108 4.918160 5.012432 4.165155 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839241 2.167384 8.869595 3.400585 1.083204 42 H 3.335848 4.693617 7.095673 3.997800 5.204858 43 H 7.568033 8.282264 2.213721 8.915174 9.545097 44 H 5.408746 4.672494 8.125408 5.877654 5.188110 45 H 9.249416 9.498269 2.735432 10.614259 10.840254 46 H 7.331022 6.551322 2.673530 8.582150 7.912588 47 H 11.258038 11.134460 4.655150 12.619845 12.511579 48 H 9.762344 8.771807 4.633909 10.984349 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838241 0.000000 23 C 4.756505 8.826323 0.000000 24 C 7.935177 2.536642 9.768461 0.000000 25 C 2.091578 7.702571 5.217718 8.163418 0.000000 26 C 9.018956 3.022463 11.072259 1.401382 9.328797 27 C 8.101117 3.766792 9.714268 1.400870 7.981308 28 C 10.095398 4.404269 12.175058 2.421977 10.203100 29 C 9.282008 4.948105 10.949106 2.422059 8.982855 30 C 10.213321 5.202950 12.118633 2.791746 10.045074 31 C 11.475723 6.616685 13.395649 4.229676 11.164107 32 H 4.769710 4.230426 4.838898 5.697233 5.924834 33 H 3.245648 3.817523 6.102003 4.693260 3.888715 34 H 2.642698 4.445463 5.187964 5.972838 4.134718 35 H 6.321403 4.870228 5.693612 4.863813 6.510953 36 H 5.984413 5.798426 4.302190 6.375509 6.461841 37 H 6.875098 4.677662 5.930526 5.330744 7.535816 38 H 3.770808 5.622417 5.056708 5.623467 3.250879 39 H 4.680263 7.217224 3.372224 7.354261 4.237624 40 H 4.581663 8.524823 2.163075 9.987067 5.829766 41 H 5.641595 9.388893 2.141564 9.781131 5.299675 42 H 1.081186 6.862528 4.882280 8.274448 3.152496 43 H 7.558050 1.079927 9.796977 2.941672 8.488655 44 H 3.135929 8.551844 5.751164 8.775392 1.080509 45 H 9.163389 2.726812 11.317341 2.162018 9.695129 46 H 7.455845 4.031225 8.803508 2.146726 7.219662 47 H 10.969778 5.068016 13.169677 3.406306 11.139802 48 H 9.611270 5.890361 11.100869 3.406729 9.087156 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805463 6.152687 8.075677 7.531708 8.391817 33 H 5.793277 4.972695 6.892849 6.217052 7.073939 34 H 7.003622 6.440603 8.236081 7.761911 8.569088 35 H 6.184221 4.662866 7.124709 5.846244 6.978728 36 H 7.651221 6.349739 8.708949 7.585324 8.679109 37 H 6.461391 5.534631 7.555049 6.775389 7.690697 38 H 6.962332 5.267843 7.825240 6.357870 7.561295 39 H 8.745060 6.945648 9.631575 8.025272 9.311012 40 H 11.157982 10.231106 12.393775 11.563090 12.578296 41 H 11.162396 9.422331 12.094471 10.502117 11.793592 42 H 9.288471 8.601716 10.444513 9.837284 10.692727 43 H 2.915980 4.304281 4.246653 5.302433 5.276817 44 H 9.947494 8.449292 10.720990 9.341903 10.443039 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399598 3.328943 0.000000 34 H 9.947798 2.561957 1.782522 0.000000 35 H 8.227309 3.061646 4.270105 4.699878 0.000000 36 H 9.963702 2.502275 4.748158 4.521659 1.777465 37 H 9.003297 2.488040 4.909277 4.831444 1.774747 38 H 8.741811 4.038729 2.568325 3.507204 3.450934 39 H 10.468004 4.301445 4.513824 4.670690 3.444673 40 H 13.943335 4.520776 6.127508 4.696194 6.453146 41 H 12.943790 5.786137 6.577154 6.217229 5.484377 42 H 12.001817 4.678414 3.636338 2.534592 6.707250 43 H 6.618866 5.166485 4.632385 5.207303 5.932827 44 H 11.473975 6.864980 4.778355 5.186517 7.124880 45 H 4.587331 6.825707 5.997517 7.007501 6.639631 46 H 4.600625 5.592882 4.469305 5.940825 3.822503 47 H 2.674411 8.950984 7.787426 9.076068 8.139423 48 H 2.673186 8.068173 6.702820 8.301836 6.074614 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096276 4.633116 2.389497 0.000000 40 H 4.974717 6.200474 5.988229 4.955803 0.000000 41 H 4.460769 6.230380 4.724362 2.501724 4.297704 42 H 6.205046 6.991437 4.582139 5.346094 4.212840 43 H 6.842648 5.654768 6.600759 8.272183 9.365792 44 H 7.148669 8.296921 3.767897 4.598426 6.605089 45 H 7.950900 6.661121 7.482273 9.248852 11.196942 46 H 5.533753 4.945383 4.346689 5.923814 9.469185 47 H 9.689190 8.460552 8.859450 10.691157 13.301587 48 H 7.840865 7.199130 6.450477 8.003917 11.903141 41 42 43 44 45 41 H 0.000000 42 H 6.127720 0.000000 43 H 10.431290 7.513825 0.000000 44 H 5.502450 4.168940 9.341240 0.000000 45 H 11.600563 9.311166 2.266883 10.393132 0.000000 46 H 8.400484 8.023774 4.774190 7.656019 4.295453 47 H 13.147591 11.272107 4.702549 11.668197 2.461196 48 H 10.446484 10.257027 6.322318 9.331720 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6299694669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3011. 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 3.11D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2278 86. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000838 -0.000002962 -0.000001871 2 9 0.000000582 -0.000002421 -0.000000147 3 9 -0.000000322 0.000001280 0.000000656 4 8 -0.000000252 0.000001428 0.000000717 5 7 0.000000054 -0.000001178 0.000003121 6 7 0.000000008 -0.000000026 -0.000001630 7 7 0.000000045 0.000000748 0.000004275 8 7 0.000000333 -0.000000912 0.000005820 9 7 -0.000000568 0.000002768 -0.000001093 10 6 -0.000000177 0.000000052 0.000000197 11 6 0.000000237 -0.000000416 -0.000001578 12 6 0.000000206 -0.000001588 0.000001484 13 6 -0.000000051 0.000000350 0.000000527 14 6 -0.000000048 0.000001119 -0.000002702 15 6 0.000000425 -0.000001259 -0.000001760 16 6 0.000000158 -0.000000833 0.000000128 17 6 -0.000000433 0.000001897 0.000000666 18 6 0.000000409 -0.000001132 -0.000001682 19 6 0.000000112 -0.000000612 0.000000250 20 6 -0.000000524 0.000002274 0.000000762 21 6 -0.000000225 -0.000002171 0.000003732 22 6 0.000000598 -0.000002915 -0.000001963 23 6 -0.000000221 0.000000964 0.000000639 24 6 0.000000147 -0.000000262 -0.000001600 25 6 -0.000000716 -0.000000558 0.000004630 26 6 0.000000309 -0.000001165 -0.000002001 27 6 -0.000000191 0.000001297 -0.000001034 28 6 0.000000220 -0.000000317 -0.000001941 29 6 -0.000000378 0.000002131 -0.000001054 30 6 -0.000000236 0.000001284 -0.000001287 31 6 -0.000000241 0.000002048 -0.000001356 32 1 0.000000343 -0.000001435 -0.000001872 33 1 0.000000227 -0.000001433 0.000001564 34 1 0.000000485 -0.000002586 0.000001071 35 1 -0.000000279 0.000001984 -0.000002415 36 1 -0.000000142 0.000001471 -0.000002681 37 1 0.000000118 0.000000654 -0.000004019 38 1 -0.000000415 0.000001530 0.000001874 39 1 -0.000000700 0.000002904 0.000000811 40 1 0.000000321 -0.000001596 0.000000088 41 1 -0.000000776 0.000003488 0.000001019 42 1 0.000000469 -0.000003157 0.000003456 43 1 0.000000868 -0.000003763 -0.000002062 44 1 -0.000000589 0.000001068 0.000006268 45 1 0.000000664 -0.000002351 -0.000002462 46 1 -0.000000375 0.000001934 -0.000000792 47 1 0.000000347 -0.000000973 -0.000002206 48 1 -0.000000663 0.000003350 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006268 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000064 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 4.55D-13 DEPred=-2.31D-11 R=-1.97D-02 Trust test=-1.97D-02 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-8.68253175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 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2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92744 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-0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 0.00000 -0.00001 -0.00001 0.02102 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 -0.00001 -0.00001 -3.12063 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00349 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.741478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550219 2.613106 2 9 0 -3.555638 -0.925060 1.740157 3 9 0 -6.938565 -0.986890 -1.491874 4 8 0 -0.783422 0.307286 -1.221397 5 7 0 -2.204358 2.004698 0.784789 6 7 0 1.569345 -1.036720 0.238606 7 7 0 -1.995100 2.742743 -0.324930 8 7 0 -3.830436 3.466162 0.764845 9 7 0 8.697229 0.779559 -1.731509 10 6 0 -1.506735 -0.179288 -0.116400 11 6 0 -0.867492 -1.537579 0.291259 12 6 0 -1.388221 0.834170 1.047350 13 6 0 -2.976243 -0.397448 -0.489806 14 6 0 -0.783595 -2.491030 -0.903360 15 6 0 0.498883 -1.349173 0.899715 16 6 0 -3.934662 -0.764743 0.452947 17 6 0 -3.420151 -0.237127 -1.803062 18 6 0 2.669325 -0.932464 1.066500 19 6 0 -5.270031 -0.968939 0.152488 20 6 0 -4.751854 -0.432979 -2.158330 21 6 0 -3.307313 2.438456 1.413063 22 6 0 2.416520 -1.173445 2.389558 23 6 0 -5.651661 -0.795621 -1.169325 24 6 0 3.974134 -0.574151 0.479259 25 6 0 -2.994025 3.608048 -0.292400 26 6 0 5.158276 -0.666227 1.223035 27 6 0 4.034633 -0.132337 -0.848739 28 6 0 6.375584 -0.316914 0.660469 29 6 0 5.247482 0.217985 -1.422708 30 6 0 6.421310 0.127356 -0.666632 31 6 0 7.682000 0.488607 -1.256380 32 1 0 -1.519271 -1.969133 1.058042 33 1 0 -0.343973 1.144543 1.132550 34 1 0 -1.719494 0.407361 1.993880 35 1 0 -0.125533 -2.073267 -1.665986 36 1 0 -1.773747 -2.651104 -1.336019 37 1 0 -0.383474 -3.455173 -0.582691 38 1 0 -1.026867 1.242028 -1.341398 39 1 0 -2.694946 0.040112 -2.559029 40 1 0 -5.980306 -1.249794 0.919841 41 1 0 -5.093312 -0.309541 -3.178869 42 1 0 -3.675447 1.985350 2.323082 43 1 0 3.095858 -1.143148 3.228501 44 1 0 -3.115516 4.364837 -1.053985 45 1 0 5.135487 -1.024447 2.246409 46 1 0 3.117848 -0.065219 -1.422371 47 1 0 7.289722 -0.391371 1.238461 48 1 0 5.291193 0.562065 -2.449934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531028 4.239653 6.295541 0.000000 5 N 4.975610 3.364843 6.045289 2.987482 0.000000 6 N 2.561240 5.341588 8.682256 3.077901 4.877435 7 N 5.885747 4.489170 6.301569 2.864135 1.349064 8 N 7.045237 4.506615 5.880725 4.817463 2.186414 9 N 9.345178 12.848771 15.737084 9.506103 11.255101 10 C 3.802553 2.863736 5.661177 1.407464 2.463456 11 C 2.834409 3.114580 6.351437 2.387200 3.818182 12 C 3.569854 2.876207 6.369477 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826784 14 C 3.953184 4.138196 6.363367 2.816330 5.007992 15 C 1.744521 4.162373 7.820907 2.981154 4.309196 16 C 5.225499 1.351396 3.585403 3.725988 3.282358 17 C 6.219730 3.611926 3.610847 2.754462 3.633305 18 C 2.534987 6.261312 9.942826 4.323531 5.697286 19 C 6.536943 2.337042 2.342702 4.862713 4.317485 20 C 7.373946 4.107466 2.352166 4.144187 4.592815 21 C 5.820457 3.388495 5.775608 4.225198 1.341412 22 C 1.715252 6.012494 10.130051 5.046900 5.833386 23 C 7.480776 3.588196 1.340426 4.991880 4.852242 24 C 3.981017 7.642674 11.096969 5.128694 6.702057 25 C 7.009179 4.999577 6.173458 4.079808 2.086778 26 C 4.698378 8.733080 12.401899 6.498211 7.844378 27 C 4.972930 8.058722 11.025197 4.852402 6.794140 28 C 6.073655 10.008234 13.503630 7.428487 8.889361 29 C 6.290337 9.423650 12.245662 6.034924 7.974666 30 C 6.755901 10.316961 13.431635 7.228299 8.946126 31 C 8.189584 11.715894 14.696716 8.467436 10.208083 32 H 2.789338 2.387919 6.069236 3.304451 4.041701 33 H 3.266266 3.868751 7.410753 2.536766 2.078902 34 H 3.217815 2.282793 6.429084 3.350262 2.061184 35 H 4.400582 4.968481 6.901299 2.509484 5.192072 36 H 4.818515 3.951863 5.428559 3.121851 5.134175 37 H 3.891695 4.675437 7.063162 3.837187 5.915726 38 H 5.159561 4.537282 6.319722 0.973349 2.547316 39 H 6.419040 4.489471 4.494647 2.348311 3.909142 40 H 6.954447 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590312 4.773606 5.423314 42 H 5.678137 2.970630 5.834041 4.872683 2.128573 43 H 2.451376 6.819466 11.090356 6.078994 6.631210 44 H 7.964974 5.998662 6.591543 4.682991 3.127547 45 H 4.424013 8.706423 12.639576 6.988038 8.073745 46 H 4.904939 7.434805 10.098800 3.924164 6.122253 47 H 6.774502 10.870067 14.500122 8.468452 9.802271 48 H 7.116495 9.901253 12.364632 6.202835 8.290229 6 7 8 9 10 6 N 0.000000 7 N 5.225627 0.000000 8 N 7.050568 2.253753 0.000000 9 N 7.614916 10.961681 13.053428 0.000000 10 C 3.213018 2.969891 4.411971 10.375396 0.000000 11 C 2.488334 4.469043 5.834445 10.047119 1.555562 12 C 3.591865 2.427778 3.601611 10.461422 1.547727 13 C 4.647755 3.294029 4.151058 11.798183 1.531822 14 C 2.992562 5.403212 6.895961 10.063230 2.546838 15 C 1.296372 4.946057 6.476777 8.869482 2.534487 16 C 5.514889 4.082824 4.243666 12.912063 2.561590 17 C 5.450030 3.618739 4.525134 12.160167 2.551340 18 C 1.380665 6.099187 7.854030 6.862616 4.405225 19 C 6.840254 4.972896 4.702929 14.201797 3.854640 20 C 6.787294 4.587620 4.959563 13.510375 3.842477 21 C 6.102294 2.198889 1.322884 12.519956 3.526178 22 C 2.315815 6.493640 7.949220 7.761747 4.760264 23 C 7.360932 5.157855 5.022019 14.446034 4.320756 24 C 2.460670 6.876064 8.793008 5.387731 5.527265 25 C 6.533007 1.321992 1.355538 12.114322 4.072705 26 C 3.739892 8.073912 9.903712 4.831544 6.815685 27 C 2.842160 6.700608 8.798418 4.832249 5.589749 28 C 4.878117 8.966653 10.885100 3.509108 7.921706 29 C 4.226457 7.748194 9.886588 3.508771 6.890843 30 C 5.071104 8.820032 10.876352 2.595985 7.953030 31 C 6.475041 9.979729 12.061814 1.158054 9.283237 32 H 3.328725 4.933640 5.913534 10.941378 2.140798 33 H 3.036088 2.721159 4.204824 9.491015 2.159727 34 H 3.997852 3.302552 3.914443 11.069109 2.200616 35 H 2.752183 5.337384 7.093696 9.272758 2.809998 36 H 4.032609 5.492257 6.787087 11.025751 2.769231 37 H 3.215112 6.409208 7.848712 10.085232 3.494362 38 H 3.798608 2.054952 4.152473 9.742900 1.936758 39 H 5.212534 3.575639 4.906658 11.446101 2.725145 40 H 7.583318 5.776822 5.185192 15.052507 4.715147 41 H 7.523225 5.201954 5.603898 13.908990 4.717967 42 H 6.402014 3.226326 2.155210 13.075807 3.916636 43 H 3.358726 7.324266 8.676916 7.724885 5.770724 44 H 7.266053 2.101914 2.151016 12.363421 4.910837 45 H 4.092529 8.464559 10.136487 5.635980 7.100442 46 H 2.469923 5.935593 8.095259 5.651433 4.806802 47 H 5.842851 9.923446 11.779762 3.488964 8.902713 48 H 4.861740 7.896902 10.098153 3.487767 7.225428 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507546 2.889628 3.861742 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840424 4.494161 17 C 3.548722 3.660774 1.395492 3.583430 4.888812 18 C 3.670999 4.425499 5.880542 4.269910 2.216367 19 C 4.441280 4.372692 2.449614 4.853832 5.829520 20 C 4.723229 4.816230 2.436807 4.643016 6.145022 21 C 4.797920 2.527923 3.431162 6.002900 5.394144 22 C 3.914101 4.506451 6.162370 4.777037 2.434717 23 C 5.056885 5.074129 2.788933 5.161707 6.512798 24 C 4.940129 5.573235 7.019833 5.312443 3.585361 25 C 5.598239 3.473893 4.010397 6.515982 6.180258 26 C 6.159329 6.718533 8.317239 6.569421 4.720263 27 C 5.225431 5.825517 7.025063 5.364862 4.127870 28 C 7.354488 7.858203 9.422648 7.643703 5.971467 29 C 6.588823 7.107280 8.299320 6.631921 5.513512 30 C 7.537652 8.026587 9.413856 7.669592 6.301485 31 C 8.921571 9.364588 10.722447 8.981601 7.721615 32 H 1.094993 2.806385 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189939 2.642582 34 H 2.721694 1.089874 2.897557 4.203639 3.033778 35 H 2.160619 4.172502 3.509746 1.090490 2.738071 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685732 3.766534 3.750310 39 H 3.735351 3.917146 2.133605 3.577874 4.908520 40 H 5.159341 5.044443 3.426075 5.645399 6.479983 41 H 5.604233 5.735565 3.423560 5.339522 6.999166 42 H 4.942058 2.860787 3.752193 6.229824 5.529018 43 H 4.948849 5.364156 7.159070 5.825737 3.494276 44 H 6.457694 4.456990 4.797609 7.243166 7.037807 45 H 6.334166 6.888466 8.583715 6.863486 4.839124 46 H 4.581191 5.216617 6.173978 4.623331 3.728216 47 H 8.291630 8.766138 10.410427 8.612457 6.866413 48 H 7.060598 7.544509 8.550629 6.972541 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767540 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402334 4.185085 6.870474 4.129365 4.804861 22 C 6.652444 7.247171 1.368381 8.008082 8.521570 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745840 1.475048 9.258360 9.116999 25 C 4.534495 4.153198 7.384876 5.130978 4.785557 26 C 9.126021 9.106635 2.508039 10.487483 10.473714 27 C 8.099629 7.516351 2.484433 9.395698 8.888632 28 C 10.322054 10.101078 3.778905 11.674911 11.479503 29 C 9.423141 8.687903 3.763852 10.700846 10.047468 30 C 10.454446 9.913560 4.266656 11.771163 11.286218 31 C 11.808451 11.139269 5.704570 13.109709 12.500542 32 H 2.766010 3.846961 4.314984 3.986054 4.811903 33 H 4.123140 4.470984 3.660367 5.449163 5.722576 34 H 2.941984 4.210032 4.681549 4.229804 5.209820 35 H 4.550997 3.774216 4.071750 5.567068 4.933132 36 H 3.380579 2.959065 5.335420 4.155640 3.803340 37 H 4.574046 4.589830 4.289927 5.531753 5.540671 38 H 3.962584 2.851112 4.918153 5.012436 4.165159 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335807 4.693575 7.095686 3.997749 5.204807 43 H 7.568031 8.282263 2.213722 8.915173 9.545096 44 H 5.408737 4.672472 8.125407 5.877643 5.188085 45 H 9.249408 9.498264 2.735434 10.614254 10.840252 46 H 7.331033 6.551329 2.673530 8.582157 7.912591 47 H 11.258030 11.134453 4.655150 12.619839 12.511574 48 H 9.762353 8.771811 4.633909 10.984354 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838249 0.000000 23 C 4.756464 8.826322 0.000000 24 C 7.935192 2.536643 9.768460 0.000000 25 C 2.091578 7.702569 5.217694 8.163424 0.000000 26 C 9.018945 3.022461 11.072256 1.401382 9.328771 27 C 8.101167 3.766797 9.714269 1.400870 7.981355 28 C 10.095394 4.404269 12.175054 2.421977 10.203082 29 C 9.282058 4.948110 10.949106 2.422060 8.982903 30 C 10.213346 5.202953 12.118631 2.791746 10.045088 31 C 11.475750 6.616688 13.395646 4.229677 11.164125 32 H 4.769694 4.230426 4.838899 5.697233 5.924824 33 H 3.245656 3.817520 6.102001 4.693266 3.888716 34 H 2.642700 4.445461 5.187964 5.972842 4.134719 35 H 6.321386 4.870232 5.693605 4.863815 6.510939 36 H 5.984389 5.798426 4.302189 6.375508 6.461827 37 H 6.875081 4.677662 5.930527 5.330739 7.535804 38 H 3.770800 5.622407 5.056713 5.623461 3.250870 39 H 4.680231 7.217224 3.372224 7.354261 4.237596 40 H 4.581632 8.524822 2.163075 9.987066 5.829754 41 H 5.641553 9.388892 2.141564 9.781130 5.299642 42 H 1.081186 6.862541 4.882225 8.274468 3.152496 43 H 7.558062 1.079927 9.796976 2.941676 8.488656 44 H 3.135929 8.551840 5.751145 8.775396 1.080509 45 H 9.163353 2.726806 11.317339 2.162019 9.695077 46 H 7.455922 4.031232 8.803512 2.146726 7.219745 47 H 10.969757 5.068014 13.169672 3.406306 11.139764 48 H 9.611342 5.890367 11.100871 3.406729 9.087233 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805469 6.152681 8.075681 7.531702 8.391816 33 H 5.793256 4.972737 6.892835 6.217090 7.073950 34 H 7.003607 6.440632 8.236071 7.761939 8.569097 35 H 6.184241 4.662842 7.124724 5.846222 6.978725 36 H 7.651237 6.349717 8.708961 7.585304 8.679105 37 H 6.461413 5.534591 7.555063 6.775351 7.690685 38 H 6.962309 5.267863 7.825220 6.357887 7.561293 39 H 8.745057 6.945652 9.631571 8.025274 9.311010 40 H 11.157978 10.231109 12.393771 11.563093 12.578295 41 H 11.162393 9.422329 12.094468 10.502114 11.793588 42 H 9.288467 8.601766 10.444517 9.837336 10.692756 43 H 2.915976 4.304291 4.246653 5.302444 5.276824 44 H 9.947464 8.449339 10.720967 9.341952 10.443052 45 H 1.084498 3.404067 2.133929 3.875384 3.386118 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399612 3.328942 0.000000 34 H 9.947808 2.561954 1.782523 0.000000 35 H 8.227305 3.061646 4.270108 4.699878 0.000000 36 H 9.963697 2.502273 4.748160 4.521657 1.777465 37 H 9.003284 2.488042 4.909277 4.831443 1.774747 38 H 8.741810 4.038728 2.568319 3.507204 3.450933 39 H 10.468001 4.301451 4.513823 4.670692 3.444674 40 H 13.943334 4.520773 6.127507 4.696194 6.453137 41 H 12.943786 5.786141 6.577151 6.217228 5.484375 42 H 12.001849 4.678392 3.636350 2.534595 6.707229 43 H 6.618873 5.166483 4.632384 5.207301 5.932831 44 H 11.473991 6.864971 4.778355 5.186518 7.124867 45 H 4.587330 6.825719 5.997472 7.007468 6.639668 46 H 4.600625 5.592871 4.469379 5.940874 3.822451 47 H 2.674412 8.950991 7.787397 9.076046 8.139447 48 H 2.673186 8.068164 6.702877 8.301876 6.074576 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964131 4.801384 0.000000 39 H 3.096289 4.633124 2.389501 0.000000 40 H 4.974708 6.200470 5.988233 4.955803 0.000000 41 H 4.460777 6.230387 4.724366 2.501722 4.297704 42 H 6.205013 6.991415 4.582130 5.346058 4.212792 43 H 6.842647 5.654767 6.600750 8.272183 9.365790 44 H 7.148659 8.296911 3.767890 4.598400 6.605081 45 H 7.950931 6.661168 7.482237 9.248848 11.196937 46 H 5.533711 4.945312 4.346737 5.923822 9.469192 47 H 9.689211 8.460580 8.859420 10.691151 13.301581 48 H 7.840831 7.199073 6.450510 8.003921 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127669 0.000000 43 H 10.431289 7.513844 0.000000 44 H 5.502419 4.168940 9.341239 0.000000 45 H 11.600562 9.311139 2.266866 10.393075 0.000000 46 H 8.400484 8.023846 4.774203 7.656104 4.295454 47 H 13.147587 11.272096 4.702545 11.668153 2.461194 48 H 10.446482 10.257097 6.322331 9.331800 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6310703400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2044 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3382 455. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000725 -0.000003356 -0.000002076 2 9 0.000000410 -0.000002407 -0.000000095 3 9 -0.000000287 0.000001282 0.000000677 4 8 -0.000000457 0.000001373 0.000000656 5 7 0.000000029 -0.000001094 0.000003106 6 7 0.000000310 -0.000000409 -0.000001529 7 7 -0.000000692 -0.000000388 0.000003620 8 7 -0.000000546 -0.000001628 0.000004730 9 7 -0.000000388 0.000002733 -0.000001245 10 6 0.000000172 -0.000000042 0.000000361 11 6 0.000000127 -0.000000527 -0.000001531 12 6 0.000000185 -0.000001183 0.000001466 13 6 -0.000000144 0.000000363 0.000000203 14 6 -0.000000042 0.000000928 -0.000002796 15 6 0.000000189 -0.000000881 -0.000001568 16 6 0.000000191 -0.000000922 0.000000221 17 6 -0.000000454 0.000001969 0.000000727 18 6 0.000000246 -0.000001101 -0.000001752 19 6 0.000000119 -0.000000600 0.000000292 20 6 -0.000000502 0.000002248 0.000000825 21 6 0.000000638 -0.000001831 0.000004172 22 6 0.000000808 -0.000002600 -0.000001909 23 6 -0.000000269 0.000000991 0.000000483 24 6 0.000000177 -0.000000346 -0.000001623 25 6 0.000000092 0.000000907 0.000006019 26 6 0.000000399 -0.000001109 -0.000002018 27 6 -0.000000251 0.000001333 -0.000001101 28 6 0.000000197 -0.000000366 -0.000001869 29 6 -0.000000368 0.000002095 -0.000000878 30 6 -0.000000098 0.000001264 -0.000001471 31 6 -0.000000543 0.000002134 -0.000001105 32 1 0.000000515 -0.000001427 -0.000001989 33 1 0.000000172 -0.000001430 0.000001631 34 1 0.000000467 -0.000002595 0.000001002 35 1 -0.000000260 0.000002028 -0.000002375 36 1 -0.000000136 0.000001486 -0.000002681 37 1 0.000000106 0.000000671 -0.000004018 38 1 -0.000000450 0.000001558 0.000001895 39 1 -0.000000603 0.000002898 0.000000872 40 1 0.000000329 -0.000001599 0.000000108 41 1 -0.000000803 0.000003471 0.000001031 42 1 0.000000410 -0.000003119 0.000003478 43 1 0.000000946 -0.000003703 -0.000002111 44 1 -0.000000605 0.000000989 0.000006190 45 1 0.000000621 -0.000002409 -0.000002465 46 1 -0.000000349 0.000001960 -0.000000739 47 1 0.000000336 -0.000000993 -0.000002262 48 1 -0.000000669 0.000003382 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000074 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 2.32D-11 DEPred=-2.74D-11 R=-8.46D-01 Trust test=-8.46D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.08649542D-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= 2.06676509D-03 Quartic linear search produced a step of -0.74130. Iteration 1 RMS(Cart)= 0.00002961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 0.00000 2.93959 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91861 0.00000 -0.00000 0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 0.00000 1.89553 A36 1.98878 -0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 0.00000 -0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 -0.00000 0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06351 -0.00000 -0.00000 0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 -0.00000 0.00000 2.07644 A47 2.20326 -0.00000 -0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 A49 2.11464 -0.00000 -0.00000 0.00000 -0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 0.00000 2.12642 A51 2.06685 0.00000 -0.00000 0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A53 2.09171 -0.00000 -0.00000 0.00000 -0.00000 2.09171 A54 1.92501 0.00000 -0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 -0.00000 0.00000 2.13965 A56 2.21850 -0.00000 -0.00000 0.00000 -0.00000 2.21850 A57 1.92124 -0.00000 -0.00000 0.00000 -0.00000 1.92124 A58 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0.00000 -0.00000 0.00000 2.10246 A77 2.09389 -0.00000 -0.00000 0.00000 -0.00000 2.09389 A78 2.08713 0.00000 0.00000 -0.00000 0.00000 2.08713 A79 2.10315 -0.00000 -0.00000 0.00000 0.00000 2.10315 A80 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A81 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09166 0.00000 -0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13846 0.00000 -0.00000 0.00000 0.00000 -3.13846 D3 -0.00611 -0.00000 -0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 -0.00000 -0.00000 -0.00000 -0.00001 3.12663 D5 -2.90048 -0.00000 -0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 0.00000 -0.00000 -0.00000 -0.00000 -0.82162 D7 1.30043 0.00000 -0.00000 -0.00000 -0.00000 1.30042 D8 3.02895 0.00000 0.00002 0.00000 0.00002 3.02897 D9 0.01399 0.00000 0.00000 -0.00000 0.00000 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-3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.324222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550211 2.613110 2 9 0 -3.555641 -0.925048 1.740160 3 9 0 -6.938566 -0.986904 -1.491873 4 8 0 -0.783425 0.307275 -1.221404 5 7 0 -2.204357 2.004700 0.784774 6 7 0 1.569344 -1.036723 0.238608 7 7 0 -1.995109 2.742733 -0.324954 8 7 0 -3.830418 3.466184 0.764845 9 7 0 8.697226 0.779568 -1.731504 10 6 0 -1.506736 -0.179293 -0.116403 11 6 0 -0.867493 -1.537581 0.291264 12 6 0 -1.388222 0.834173 1.047341 13 6 0 -2.976245 -0.397455 -0.489807 14 6 0 -0.783595 -2.491038 -0.903351 15 6 0 0.498882 -1.349171 0.899719 16 6 0 -3.934664 -0.764741 0.452949 17 6 0 -3.420152 -0.237145 -1.803065 18 6 0 2.669324 -0.932462 1.066502 19 6 0 -5.270033 -0.968939 0.152491 20 6 0 -4.751854 -0.433000 -2.158332 21 6 0 -3.307296 2.438478 1.413064 22 6 0 2.416519 -1.173434 2.389562 23 6 0 -5.651662 -0.795633 -1.169324 24 6 0 3.974133 -0.574149 0.479261 25 6 0 -2.994021 3.608053 -0.292413 26 6 0 5.158280 -0.666277 1.223020 27 6 0 4.034625 -0.132281 -0.848719 28 6 0 6.375589 -0.316962 0.660455 29 6 0 5.247473 0.218043 -1.422687 30 6 0 6.421308 0.127362 -0.666628 31 6 0 7.681997 0.488615 -1.256375 32 1 0 -1.519272 -1.969131 1.058048 33 1 0 -0.343973 1.144545 1.132540 34 1 0 -1.719495 0.407369 1.993873 35 1 0 -0.125531 -2.073281 -1.665977 36 1 0 -1.773746 -2.651113 -1.336012 37 1 0 -0.383478 -3.455181 -0.582675 38 1 0 -1.026873 1.242016 -1.341412 39 1 0 -2.694946 0.040087 -2.559033 40 1 0 -5.980308 -1.249788 0.919846 41 1 0 -5.093312 -0.309570 -3.178872 42 1 0 -3.675421 1.985383 2.323092 43 1 0 3.095857 -1.143128 3.228503 44 1 0 -3.115515 4.364836 -1.054002 45 1 0 5.135495 -1.024543 2.246378 46 1 0 3.117835 -0.065124 -1.422339 47 1 0 7.289732 -0.391460 1.238434 48 1 0 5.291179 0.562165 -2.449900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531030 4.239654 6.295540 0.000000 5 N 4.975612 3.364841 6.045291 2.987482 0.000000 6 N 2.561240 5.341591 8.682256 3.077902 4.877435 7 N 5.885752 4.489162 6.301560 2.864132 1.349064 8 N 7.045236 4.506624 5.880761 4.817474 2.186414 9 N 9.345176 12.848771 15.737085 9.506103 11.255094 10 C 3.802554 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569856 2.876206 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826785 14 C 3.953184 4.138201 6.363367 2.816330 5.007993 15 C 1.744520 4.162376 7.820907 2.981155 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282358 17 C 6.219729 3.611926 3.610847 2.754461 3.633309 18 C 2.534987 6.261314 9.942826 4.323532 5.697285 19 C 6.536944 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592820 21 C 5.820454 3.388507 5.775641 4.225207 1.341412 22 C 1.715252 6.012496 10.130051 5.046901 5.833385 23 C 7.480776 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642675 11.096969 5.128695 6.702055 25 C 7.009180 4.999577 6.173473 4.079815 2.086778 26 C 4.698378 8.733087 12.401900 6.498220 7.844400 27 C 4.972928 8.058716 11.025196 4.852391 6.794107 28 C 6.073655 10.008240 13.503632 7.428495 8.889379 29 C 6.290335 9.423644 12.245662 6.034915 7.974635 30 C 6.755900 10.316961 13.431636 7.228299 8.946120 31 C 8.189582 11.715894 14.696717 8.467436 10.208076 32 H 2.789337 2.387925 6.069235 3.304451 4.041702 33 H 3.266267 3.868750 7.410754 2.536767 2.078903 34 H 3.217818 2.282791 6.429084 3.350262 2.061183 35 H 4.400579 4.968487 6.901303 2.509486 5.192074 36 H 4.818516 3.951870 5.428558 3.121847 5.134175 37 H 3.891695 4.675442 7.063159 3.837188 5.915727 38 H 5.159566 4.537281 6.319718 0.973349 2.547317 39 H 6.419039 4.489471 4.494647 2.348309 3.909147 40 H 6.954448 2.580191 2.608400 5.832409 4.986756 41 H 8.326222 5.190388 2.590311 4.773605 5.423320 42 H 5.678131 2.970651 5.834087 4.872694 2.128573 43 H 2.451378 6.819468 11.090356 6.078994 6.631207 44 H 7.964977 5.998661 6.591554 4.682998 3.127547 45 H 4.424013 8.706435 12.639576 6.988052 8.073787 46 H 4.904936 7.434793 10.098797 3.924141 6.122193 47 H 6.774502 10.870076 14.500124 8.468465 9.802302 48 H 7.116493 9.901243 12.364631 6.202820 8.290180 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050569 2.253753 0.000000 9 N 7.614917 10.961680 13.053411 0.000000 10 C 3.213019 2.969888 4.411983 10.375395 0.000000 11 C 2.488334 4.469041 5.834455 10.047120 1.555562 12 C 3.591865 2.427778 3.601612 10.461416 1.547727 13 C 4.647755 3.294022 4.151080 11.798183 1.531822 14 C 2.992562 5.403209 6.895977 10.063234 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514890 4.082815 4.243686 12.912063 2.561590 17 C 5.450029 3.618733 4.525166 12.160167 2.551339 18 C 1.380664 6.099191 7.854025 6.862615 4.405225 19 C 6.840255 4.972886 4.702955 14.201797 3.854640 20 C 6.787293 4.587613 4.959601 13.510376 3.842477 21 C 6.102294 2.198889 1.322884 12.519938 3.526189 22 C 2.315815 6.493644 7.949212 7.761744 4.760264 23 C 7.360932 5.157846 5.022054 14.446034 4.320756 24 C 2.460670 6.876068 8.793000 5.387731 5.527264 25 C 6.533010 1.321992 1.355537 12.114312 4.072711 26 C 3.739888 8.073942 9.903729 4.831544 6.815692 27 C 2.842166 6.700576 8.798377 4.832249 5.589739 28 C 4.878115 8.966680 10.885112 3.509109 7.921712 29 C 4.226461 7.748165 9.886547 3.508771 6.890834 30 C 5.071104 8.820032 10.876338 2.595985 7.953029 31 C 6.475042 9.979728 12.061797 1.158054 9.283236 32 H 3.328725 4.933637 5.913545 10.941379 2.140798 33 H 3.036087 2.721165 4.204819 9.491008 2.159728 34 H 3.997852 3.302551 3.914441 11.069104 2.200615 35 H 2.752180 5.337383 7.093712 9.272760 2.810000 36 H 4.032608 5.492250 6.787106 11.025754 2.769230 37 H 3.215114 6.409205 7.848726 10.085241 3.494362 38 H 3.798612 2.054950 4.152482 9.742902 1.936758 39 H 5.212531 3.575636 4.906689 11.446101 2.725144 40 H 7.583319 5.776812 5.185213 15.052507 4.715148 41 H 7.523224 5.201948 5.603938 13.908991 4.717967 42 H 6.402012 3.226326 2.155210 13.075785 3.916651 43 H 3.358726 7.324268 8.676903 7.724880 5.770723 44 H 7.266057 2.101914 2.151016 12.363414 4.910842 45 H 4.092521 8.464611 10.136527 5.635981 7.100453 46 H 2.469933 5.935529 8.095191 5.651433 4.806783 47 H 5.842847 9.923488 11.779790 3.488965 8.902722 48 H 4.861746 7.896851 10.098091 3.487766 7.225415 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889627 3.861742 2.489913 0.000000 16 C 3.167169 3.064995 1.393648 3.840427 4.494162 17 C 3.548720 3.660776 1.395492 3.583427 4.888811 18 C 3.670999 4.425499 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723228 4.816232 2.436807 4.643014 6.145020 21 C 4.797929 2.527923 3.431185 6.002914 5.394146 22 C 3.914102 4.506450 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512798 24 C 4.940130 5.573233 7.019833 5.312443 3.585360 25 C 5.598245 3.473894 4.010408 6.515991 6.180261 26 C 6.159325 6.718549 8.317243 6.569406 4.720260 27 C 5.225436 5.825491 7.025057 5.364882 4.127873 28 C 7.354485 7.858216 9.422653 7.643691 5.971464 29 C 6.588828 7.107257 8.299315 6.631939 5.513515 30 C 7.537652 8.026582 9.413856 7.669595 6.301485 31 C 8.921572 9.364582 10.722447 8.981605 7.721616 32 H 1.094993 2.806386 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189939 2.642581 34 H 2.721694 1.089874 2.897556 4.203639 3.033778 35 H 2.160619 4.172502 3.509749 1.090490 2.738069 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722375 38 H 3.227567 2.450112 2.685729 3.766533 3.750313 39 H 3.735347 3.917147 2.133605 3.577868 4.908518 40 H 5.159343 5.044443 3.426075 5.645403 6.479984 41 H 5.604230 5.735566 3.423561 5.339518 6.999165 42 H 4.942071 2.860788 3.752222 6.229843 5.529019 43 H 4.948849 5.364154 7.159070 5.825739 3.494277 44 H 6.457699 4.456991 4.797617 7.243173 7.037810 45 H 6.334157 6.888498 8.583722 6.863457 4.839117 46 H 4.581201 5.216570 6.173967 4.623371 3.728222 47 H 8.291625 8.766161 10.410434 8.612438 6.866410 48 H 7.060605 7.544473 8.550621 6.972571 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767539 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402356 4.185114 6.870467 4.129392 4.804894 22 C 6.652445 7.247171 1.368380 8.008083 8.521570 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745839 1.475048 9.258361 9.116998 25 C 4.534501 4.153216 7.384876 5.130987 4.785576 26 C 9.126025 9.106637 2.508039 10.487486 10.473716 27 C 8.099624 7.516346 2.484433 9.395695 8.888629 28 C 10.322058 10.101081 3.778904 11.674914 11.479504 29 C 9.423137 8.687900 3.763852 10.700843 10.047466 30 C 10.454446 9.913560 4.266656 11.771163 11.286219 31 C 11.808451 11.139269 5.704570 13.109709 12.500543 32 H 2.766012 3.846959 4.314984 3.986055 4.811901 33 H 4.123139 4.470986 3.660365 5.449164 5.722578 34 H 2.941983 4.210032 4.681548 4.229803 5.209820 35 H 4.551002 3.774217 4.071746 5.567073 4.933133 36 H 3.380583 2.959059 5.335419 4.155643 3.803336 37 H 4.574047 4.589826 4.289929 5.531753 5.540667 38 H 3.962581 2.851109 4.918157 5.012432 4.165155 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335840 4.693609 7.095676 3.997790 5.204848 43 H 7.568032 8.282261 2.213721 8.915173 9.545095 44 H 5.408740 4.672486 8.125408 5.877647 5.188100 45 H 9.249415 9.498267 2.735432 10.614259 10.840252 46 H 7.331023 6.551321 2.673530 8.582150 7.912586 47 H 11.258037 11.134458 4.655150 12.619844 12.511577 48 H 9.762345 8.771806 4.633909 10.984349 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838239 0.000000 23 C 4.756496 8.826322 0.000000 24 C 7.935182 2.536642 9.768460 0.000000 25 C 2.091578 7.702567 5.217708 8.163421 0.000000 26 C 9.018958 3.022463 11.072258 1.401382 9.328797 27 C 8.101128 3.766793 9.714267 1.400870 7.981318 28 C 10.095402 4.404269 12.175056 2.421977 10.203102 29 C 9.282020 4.948106 10.949104 2.422059 8.982867 30 C 10.213330 5.202951 12.118632 2.791746 10.045081 31 C 11.475733 6.616685 13.395647 4.229676 11.164116 32 H 4.769705 4.230427 4.838899 5.697233 5.924830 33 H 3.245649 3.817519 6.102003 4.693263 3.888716 34 H 2.642698 4.445461 5.187964 5.972841 4.134718 35 H 6.321400 4.870229 5.693609 4.863813 6.510950 36 H 5.984407 5.798427 4.302188 6.375508 6.461835 37 H 6.875093 4.677664 5.930525 5.330743 7.535812 38 H 3.770807 5.622411 5.056708 5.623465 3.250877 39 H 4.680257 7.217223 3.372224 7.354259 4.237616 40 H 4.581655 8.524823 2.163075 9.987066 5.829760 41 H 5.641587 9.388891 2.141564 9.781129 5.299664 42 H 1.081186 6.862527 4.882269 8.274454 3.152496 43 H 7.558048 1.079927 9.796976 2.941673 8.488650 44 H 3.135929 8.551840 5.751155 8.775395 1.080509 45 H 9.163387 2.726812 11.317340 2.162018 9.695125 46 H 7.455860 4.031225 8.803507 2.146726 7.219677 47 H 10.969779 5.068016 13.169676 3.406306 11.139801 48 H 9.611286 5.890362 11.100868 3.406729 9.087173 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805464 6.152686 8.075678 7.531707 8.391817 33 H 5.793277 4.972705 6.892850 6.217062 7.073944 34 H 7.003623 6.440610 8.236083 7.761919 8.569093 35 H 6.184223 4.662862 7.124710 5.846240 6.978726 36 H 7.651222 6.349735 8.708950 7.585320 8.679107 37 H 6.461393 5.534625 7.555050 6.775382 7.690693 38 H 6.962328 5.267846 7.825237 6.357873 7.561295 39 H 8.745058 6.945647 9.631573 8.025271 9.311009 40 H 11.157982 10.231106 12.393775 11.563090 12.578296 41 H 11.162394 9.422328 12.094469 10.502113 11.793589 42 H 9.288474 8.601727 10.444518 9.837296 10.692736 43 H 2.915980 4.304282 4.246654 5.302435 5.276819 44 H 9.947493 8.449302 10.720991 9.341915 10.443047 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399605 3.328942 0.000000 34 H 9.947803 2.561954 1.782522 0.000000 35 H 8.227307 3.061646 4.270108 4.699878 0.000000 36 H 9.963700 2.502275 4.748159 4.521657 1.777465 37 H 9.003293 2.488041 4.909277 4.831443 1.774747 38 H 8.741812 4.038728 2.568324 3.507205 3.450935 39 H 10.468001 4.301447 4.513825 4.670691 3.444673 40 H 13.943335 4.520775 6.127507 4.696193 6.453142 41 H 12.943787 5.786139 6.577153 6.217229 5.484376 42 H 12.001827 4.678408 3.636340 2.534593 6.707246 43 H 6.618868 5.166485 4.632380 5.207300 5.932829 44 H 11.473984 6.864976 4.778356 5.186517 7.124877 45 H 4.587330 6.825709 5.997512 7.007498 6.639636 46 H 4.600625 5.592881 4.469320 5.940835 3.822495 47 H 2.674411 8.950985 7.787425 9.076068 8.139426 48 H 2.673186 8.068172 6.702833 8.301845 6.074607 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801385 0.000000 39 H 3.096280 4.633118 2.389498 0.000000 40 H 4.974713 6.200471 5.988229 4.955803 0.000000 41 H 4.460770 6.230381 4.724362 2.501723 4.297704 42 H 6.205038 6.991432 4.582138 5.346088 4.212830 43 H 6.842649 5.654771 6.600753 8.272181 9.365791 44 H 7.148665 8.296918 3.767895 4.598418 6.605083 45 H 7.950903 6.661126 7.482267 9.248850 11.196942 46 H 5.533747 4.945372 4.346696 5.923813 9.469185 47 H 9.689192 8.460554 8.859446 10.691155 13.301587 48 H 7.840859 7.199120 6.450483 8.003916 11.903142 41 42 43 44 45 41 H 0.000000 42 H 6.127711 0.000000 43 H 10.431288 7.513824 0.000000 44 H 5.502439 4.168940 9.341234 0.000000 45 H 11.600561 9.311165 2.266883 10.393127 0.000000 46 H 8.400481 8.023787 4.774192 7.656035 4.295454 47 H 13.147588 11.272110 4.702550 11.668195 2.461195 48 H 10.446481 10.257042 6.322320 9.331738 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304263797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3209 2913. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000793 -0.000003065 -0.000001985 2 9 0.000000476 -0.000002404 -0.000000161 3 9 -0.000000358 0.000001272 0.000000649 4 8 -0.000000360 0.000001393 0.000000695 5 7 0.000000049 -0.000000992 0.000003223 6 7 0.000000021 -0.000000171 -0.000001583 7 7 -0.000000257 0.000000145 0.000004148 8 7 -0.000000133 -0.000001185 0.000005371 9 7 -0.000000567 0.000002728 -0.000001121 10 6 -0.000000068 -0.000000027 0.000000314 11 6 0.000000175 -0.000000479 -0.000001557 12 6 0.000000112 -0.000001354 0.000001446 13 6 -0.000000182 0.000000317 0.000000346 14 6 -0.000000048 0.000001033 -0.000002749 15 6 0.000000384 -0.000001120 -0.000001702 16 6 0.000000251 -0.000000871 0.000000099 17 6 -0.000000348 0.000001944 0.000000832 18 6 0.000000288 -0.000001045 -0.000001716 19 6 0.000000163 -0.000000607 0.000000317 20 6 -0.000000524 0.000002271 0.000000745 21 6 0.000000296 -0.000002209 0.000003795 22 6 0.000000728 -0.000002902 -0.000001858 23 6 -0.000000237 0.000000973 0.000000597 24 6 0.000000232 -0.000000294 -0.000001620 25 6 -0.000000376 0.000000149 0.000005165 26 6 0.000000346 -0.000001074 -0.000001964 27 6 -0.000000249 0.000001231 -0.000001102 28 6 0.000000173 -0.000000377 -0.000001752 29 6 -0.000000477 0.000002103 -0.000001045 30 6 -0.000000308 0.000001241 -0.000001317 31 6 -0.000000043 0.000002182 -0.000001404 32 1 0.000000444 -0.000001435 -0.000001943 33 1 0.000000179 -0.000001436 0.000001569 34 1 0.000000519 -0.000002564 0.000001022 35 1 -0.000000281 0.000002001 -0.000002393 36 1 -0.000000125 0.000001470 -0.000002677 37 1 0.000000118 0.000000663 -0.000004025 38 1 -0.000000403 0.000001538 0.000001871 39 1 -0.000000672 0.000002897 0.000000832 40 1 0.000000315 -0.000001602 0.000000094 41 1 -0.000000799 0.000003482 0.000001007 42 1 0.000000440 -0.000003107 0.000003457 43 1 0.000000914 -0.000003755 -0.000002092 44 1 -0.000000605 0.000001059 0.000006218 45 1 0.000000639 -0.000002338 -0.000002469 46 1 -0.000000356 0.000001925 -0.000000769 47 1 0.000000369 -0.000000948 -0.000002228 48 1 -0.000000645 0.000003344 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000054 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -2.50D-11 DEPred=-2.32D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-7.02607642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36991 0.63009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.042531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550217 2.613106 2 9 0 -3.555642 -0.925057 1.740157 3 9 0 -6.938566 -0.986900 -1.491876 4 8 0 -0.783426 0.307281 -1.221401 5 7 0 -2.204359 2.004699 0.784783 6 7 0 1.569344 -1.036721 0.238606 7 7 0 -1.995107 2.742738 -0.324940 8 7 0 -3.830421 3.466181 0.764856 9 7 0 8.697228 0.779561 -1.731507 10 6 0 -1.506737 -0.179291 -0.116403 11 6 0 -0.867492 -1.537581 0.291259 12 6 0 -1.388224 0.834170 1.047346 13 6 0 -2.976246 -0.397453 -0.489807 14 6 0 -0.783594 -2.491033 -0.903360 15 6 0 0.498882 -1.349172 0.899715 16 6 0 -3.934665 -0.764745 0.452946 17 6 0 -3.420153 -0.237136 -1.803064 18 6 0 2.669324 -0.932462 1.066500 19 6 0 -5.270034 -0.968942 0.152487 20 6 0 -4.751855 -0.432990 -2.158332 21 6 0 -3.307301 2.438472 1.413071 22 6 0 2.416519 -1.173441 2.389559 23 6 0 -5.651663 -0.795629 -1.169326 24 6 0 3.974133 -0.574150 0.479259 25 6 0 -2.994020 3.608057 -0.292398 26 6 0 5.158276 -0.666238 1.223032 27 6 0 4.034631 -0.132323 -0.848734 28 6 0 6.375585 -0.316925 0.660466 29 6 0 5.247480 0.218000 -1.422702 30 6 0 6.421309 0.127358 -0.666630 31 6 0 7.681999 0.488610 -1.256378 32 1 0 -1.519271 -1.969135 1.058042 33 1 0 -0.343975 1.144542 1.132546 34 1 0 -1.719497 0.407363 1.993876 35 1 0 -0.125530 -2.073271 -1.665984 36 1 0 -1.773744 -2.651107 -1.336021 37 1 0 -0.383474 -3.455176 -0.582688 38 1 0 -1.026873 1.242022 -1.341405 39 1 0 -2.694947 0.040100 -2.559031 40 1 0 -5.980309 -1.249795 0.919841 41 1 0 -5.093312 -0.309556 -3.178872 42 1 0 -3.675428 1.985372 2.323096 43 1 0 3.095857 -1.143141 3.228501 44 1 0 -3.115512 4.364845 -1.053983 45 1 0 5.135487 -1.024470 2.246402 46 1 0 3.117845 -0.065196 -1.422363 47 1 0 7.289724 -0.391392 1.238456 48 1 0 5.291190 0.562090 -2.449925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531030 4.239654 6.295539 0.000000 5 N 4.975610 3.364844 6.045293 2.987483 0.000000 6 N 2.561240 5.341592 8.682257 3.077904 4.877436 7 N 5.885750 4.489167 6.301566 2.864134 1.349064 8 N 7.045235 4.506627 5.880760 4.817473 2.186414 9 N 9.345177 12.848774 15.737086 9.506107 11.255100 10 C 3.802553 2.863737 5.661177 1.407464 2.463458 11 C 2.834409 3.114585 6.351438 2.387200 3.818183 12 C 3.569855 2.876208 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826787 14 C 3.953184 4.138201 6.363368 2.816329 5.007994 15 C 1.744520 4.162377 7.820907 2.981155 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282361 17 C 6.219729 3.611926 3.610847 2.754460 3.633309 18 C 2.534987 6.261315 9.942827 4.323533 5.697285 19 C 6.536944 2.337041 2.342702 4.862712 4.317488 20 C 7.373946 4.107466 2.352166 4.144185 4.592820 21 C 5.820454 3.388508 5.775637 4.225206 1.341412 22 C 1.715252 6.012497 10.130052 5.046902 5.833386 23 C 7.480777 3.588196 1.340426 4.991879 4.852246 24 C 3.981017 7.642677 11.096970 5.128697 6.702057 25 C 7.009179 4.999582 6.173477 4.079816 2.086778 26 C 4.698377 8.733085 12.401901 6.498216 7.844384 27 C 4.972929 8.058724 11.025199 4.852402 6.794133 28 C 6.073655 10.008238 13.503632 7.428492 8.889366 29 C 6.290337 9.423652 12.245664 6.034925 7.974659 30 C 6.755901 10.316964 13.431637 7.228302 8.946126 31 C 8.189584 11.715898 14.696719 8.467440 10.208082 32 H 2.789338 2.387925 6.069237 3.304451 4.041704 33 H 3.266264 3.868751 7.410754 2.536768 2.078903 34 H 3.217817 2.282793 6.429084 3.350262 2.061184 35 H 4.400580 4.968487 6.901303 2.509484 5.192074 36 H 4.818516 3.951870 5.428560 3.121847 5.134176 37 H 3.891696 4.675442 7.063161 3.837187 5.915728 38 H 5.159564 4.537282 6.319719 0.973349 2.547317 39 H 6.419038 4.489470 4.494647 2.348308 3.909146 40 H 6.954448 2.580191 2.608400 5.832409 4.986759 41 H 8.326222 5.190388 2.590311 4.773605 5.423319 42 H 5.678132 2.970650 5.834079 4.872692 2.128573 43 H 2.451377 6.819469 11.090357 6.078996 6.631210 44 H 7.964975 5.998666 6.591560 4.682999 3.127547 45 H 4.424012 8.706428 12.639577 6.988044 8.073756 46 H 4.904938 7.434805 10.098801 3.924161 6.122240 47 H 6.774502 10.870072 14.500124 8.468459 9.802279 48 H 7.116494 9.901254 12.364634 6.202835 8.290218 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050569 2.253753 0.000000 9 N 7.614917 10.961685 13.053419 0.000000 10 C 3.213019 2.969890 4.411982 10.375398 0.000000 11 C 2.488334 4.469043 5.834455 10.047120 1.555562 12 C 3.591866 2.427778 3.601612 10.461422 1.547728 13 C 4.647756 3.294027 4.151079 11.798185 1.531823 14 C 2.992561 5.403211 6.895977 10.063230 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534488 16 C 5.514891 4.082821 4.243687 12.912065 2.561590 17 C 5.450030 3.618737 4.525162 12.160169 2.551339 18 C 1.380664 6.099190 7.854027 6.862616 4.405225 19 C 6.840256 4.972892 4.702956 14.201800 3.854640 20 C 6.787294 4.587618 4.959597 13.510378 3.842477 21 C 6.102295 2.198889 1.322884 12.519947 3.526188 22 C 2.315815 6.493644 7.949215 7.761746 4.760265 23 C 7.360933 5.157852 5.022052 14.446036 4.320756 24 C 2.460670 6.876068 8.793003 5.387731 5.527266 25 C 6.533010 1.321992 1.355537 12.114319 4.072713 26 C 3.739891 8.073922 9.903711 4.831544 6.815688 27 C 2.842162 6.700603 8.798406 4.832249 5.589748 28 C 4.878117 8.966663 10.885098 3.509109 7.921709 29 C 4.226459 7.748190 9.886576 3.508771 6.890842 30 C 5.071104 8.820036 10.876345 2.595985 7.953031 31 C 6.475042 9.979733 12.061805 1.158054 9.283239 32 H 3.328725 4.933640 5.913546 10.941378 2.140798 33 H 3.036088 2.721164 4.204820 9.491015 2.159728 34 H 3.997853 3.302551 3.914442 11.069109 2.200615 35 H 2.752180 5.337383 7.093711 9.272756 2.810000 36 H 4.032608 5.492254 6.787106 11.025750 2.769230 37 H 3.215112 6.409207 7.848726 10.085234 3.494362 38 H 3.798612 2.054951 4.152481 9.742905 1.936758 39 H 5.212533 3.575638 4.906684 11.446102 2.725144 40 H 7.583320 5.776818 5.185215 15.052509 4.715148 41 H 7.523225 5.201952 5.603934 13.908992 4.717967 42 H 6.402014 3.226325 2.155210 13.075795 3.916649 43 H 3.358726 7.324269 8.676907 7.724883 5.770724 44 H 7.266057 2.101914 2.151016 12.363419 4.910843 45 H 4.092526 8.464575 10.136490 5.635981 7.100445 46 H 2.469926 5.935580 8.095243 5.651433 4.806799 47 H 5.842850 9.923460 11.779762 3.488965 8.902716 48 H 4.861742 7.896893 10.098136 3.487767 7.225427 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840428 4.494162 17 C 3.548721 3.660775 1.395492 3.583429 4.888811 18 C 3.670999 4.425500 5.880543 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723229 4.816231 2.436807 4.643016 6.145021 21 C 4.797929 2.527923 3.431182 6.002913 5.394146 22 C 3.914102 4.506452 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512799 24 C 4.940130 5.573236 7.019835 5.312442 3.585361 25 C 5.598246 3.473894 4.010411 6.515992 6.180261 26 C 6.159328 6.718538 8.317241 6.569416 4.720263 27 C 5.225433 5.825512 7.025064 5.364866 4.127871 28 C 7.354487 7.858207 9.422651 7.643699 5.971466 29 C 6.588825 7.107276 8.299321 6.631925 5.513513 30 C 7.537652 8.026587 9.413859 7.669592 6.301486 31 C 8.921572 9.364588 10.722450 8.981601 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642580 34 H 2.721695 1.089874 2.897555 4.203640 3.033778 35 H 2.160619 4.172502 3.509749 1.090490 2.738069 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685731 3.766533 3.750312 39 H 3.735348 3.917145 2.133604 3.577870 4.908518 40 H 5.159344 5.044444 3.426075 5.645403 6.479984 41 H 5.604232 5.735566 3.423561 5.339520 6.999166 42 H 4.942070 2.860788 3.752217 6.229841 5.529020 43 H 4.948849 5.364157 7.159071 5.825738 3.494277 44 H 6.457701 4.456991 4.797621 7.243175 7.037810 45 H 6.334164 6.888475 8.583717 6.863477 4.839122 46 H 4.581194 5.216606 6.173978 4.623341 3.728218 47 H 8.291629 8.766145 10.410431 8.612452 6.866412 48 H 7.060600 7.544501 8.550630 6.972548 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402355 4.185109 6.870469 4.129390 4.804889 22 C 6.652446 7.247172 1.368381 8.008084 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745840 1.475048 9.258362 9.117000 25 C 4.534506 4.153217 7.384875 5.130992 4.785578 26 C 9.126023 9.106636 2.508039 10.487485 10.473716 27 C 8.099630 7.516351 2.484433 9.395700 8.888633 28 C 10.322057 10.101081 3.778905 11.674914 11.479504 29 C 9.423143 8.687904 3.763852 10.700848 10.047469 30 C 10.454449 9.913562 4.266656 11.771165 11.286220 31 C 11.808453 11.139271 5.704570 13.109711 12.500544 32 H 2.766012 3.846960 4.314984 3.986056 4.811902 33 H 4.123140 4.470986 3.660366 5.449164 5.722578 34 H 2.941983 4.210031 4.681550 4.229803 5.209819 35 H 4.551002 3.774218 4.071747 5.567073 4.933134 36 H 3.380583 2.959062 5.335419 4.155644 3.803338 37 H 4.574048 4.589828 4.289928 5.531755 5.540669 38 H 3.962582 2.851110 4.918156 5.012433 4.165156 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839241 2.167384 8.869595 3.400585 1.083204 42 H 3.335836 4.693602 7.095679 3.997784 5.204840 43 H 7.568033 8.282263 2.213722 8.915174 9.545097 44 H 5.408746 4.672489 8.125407 5.877654 5.188104 45 H 9.249410 9.498265 2.735433 10.614256 10.840252 46 H 7.331033 6.551329 2.673530 8.582158 7.912592 47 H 11.258033 11.134456 4.655150 12.619842 12.511576 48 H 9.762354 8.771812 4.633909 10.984355 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756493 8.826323 0.000000 24 C 7.935186 2.536642 9.768462 0.000000 25 C 2.091578 7.702568 5.217712 8.163423 0.000000 26 C 9.018943 3.022461 11.072258 1.401382 9.328776 27 C 8.101155 3.766796 9.714271 1.400870 7.981347 28 C 10.095390 4.404268 12.175056 2.421977 10.203085 29 C 9.282046 4.948109 10.949108 2.422059 8.982895 30 C 10.213337 5.202952 12.118633 2.791746 10.045086 31 C 11.475741 6.616687 13.395649 4.229677 11.164121 32 H 4.769705 4.230426 4.838900 5.697232 5.924832 33 H 3.245650 3.817520 6.102003 4.693266 3.888715 34 H 2.642699 4.445463 5.187963 5.972844 4.134719 35 H 6.321398 4.870230 5.693609 4.863812 6.510950 36 H 5.984406 5.798426 4.302190 6.375507 6.461838 37 H 6.875093 4.677663 5.930527 5.330740 7.535813 38 H 3.770806 5.622411 5.056710 5.623466 3.250877 39 H 4.680252 7.217223 3.372224 7.354260 4.237616 40 H 4.581654 8.524824 2.163075 9.987068 5.829765 41 H 5.641581 9.388892 2.141564 9.781130 5.299665 42 H 1.081186 6.862532 4.882262 8.274459 3.152496 43 H 7.558053 1.079927 9.796977 2.941675 8.488652 44 H 3.135929 8.551840 5.751161 8.775396 1.080509 45 H 9.163355 2.726806 11.317340 2.162018 9.695086 46 H 7.455906 4.031230 8.803513 2.146726 7.219730 47 H 10.969756 5.068014 13.169674 3.406306 11.139771 48 H 9.611326 5.890365 11.100872 3.406729 9.087219 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152682 8.075680 7.531704 8.391817 33 H 5.793261 4.972730 6.892839 6.217085 7.073950 34 H 7.003612 6.440628 8.236075 7.761935 8.569098 35 H 6.184234 4.662844 7.124719 5.846224 6.978723 36 H 7.651232 6.349720 8.708957 7.585307 8.679104 37 H 6.461408 5.534599 7.555060 6.775359 7.690687 38 H 6.962317 5.267863 7.825228 6.357888 7.561298 39 H 8.745057 6.945651 9.631572 8.025275 9.311011 40 H 11.157981 10.231111 12.393774 11.563095 12.578298 41 H 11.162394 9.422331 12.094469 10.502116 11.793590 42 H 9.288461 8.601753 10.444509 9.837322 10.692745 43 H 2.915976 4.304288 4.246652 5.302441 5.276822 44 H 9.947470 8.449331 10.720972 9.341943 10.443050 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399611 3.328942 0.000000 34 H 9.947809 2.561955 1.782522 0.000000 35 H 8.227304 3.061646 4.270107 4.699878 0.000000 36 H 9.963697 2.502275 4.748159 4.521658 1.777465 37 H 9.003287 2.488041 4.909277 4.831444 1.774747 38 H 8.741815 4.038729 2.568323 3.507204 3.450934 39 H 10.468003 4.301448 4.513824 4.670690 3.444674 40 H 13.943337 4.520775 6.127508 4.696194 6.453142 41 H 12.943788 5.786140 6.577152 6.217228 5.484377 42 H 12.001837 4.678407 3.636342 2.534593 6.707244 43 H 6.618871 5.166484 4.632382 5.207303 5.932829 44 H 11.473989 6.864978 4.778355 5.186518 7.124877 45 H 4.587330 6.825716 5.997482 7.007477 6.639657 46 H 4.600625 5.592874 4.469365 5.940866 3.822460 47 H 2.674412 8.950989 7.787405 9.076053 8.139440 48 H 2.673186 8.068166 6.702868 8.301870 6.074582 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801384 0.000000 39 H 3.096283 4.633120 2.389498 0.000000 40 H 4.974713 6.200473 5.988231 4.955803 0.000000 41 H 4.460773 6.230384 4.724363 2.501723 4.297704 42 H 6.205036 6.991431 4.582137 5.346081 4.212825 43 H 6.842648 5.654769 6.600754 8.272182 9.365793 44 H 7.148669 8.296920 3.767896 4.598419 6.605090 45 H 7.950923 6.661157 7.482248 9.248848 11.196940 46 H 5.533719 4.945327 4.346731 5.923821 9.469192 47 H 9.689205 8.460574 8.859431 10.691153 13.301584 48 H 7.840836 7.199084 6.450508 8.003922 11.903148 41 42 43 44 45 41 H 0.000000 42 H 6.127702 0.000000 43 H 10.431289 7.513831 0.000000 44 H 5.502442 4.168940 9.341236 0.000000 45 H 11.600562 9.311136 2.266869 10.393086 0.000000 46 H 8.400485 8.023830 4.774200 7.656089 4.295454 47 H 13.147588 11.272090 4.702545 11.668162 2.461195 48 H 10.446484 10.257081 6.322327 9.331786 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301059801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1447 732. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000805 -0.000003261 -0.000001919 2 9 0.000000560 -0.000002440 -0.000000086 3 9 -0.000000257 0.000001286 0.000000681 4 8 -0.000000307 0.000001462 0.000000710 5 7 0.000000102 -0.000001221 0.000003013 6 7 0.000000269 -0.000000156 -0.000001567 7 7 -0.000000232 0.000000410 0.000003897 8 7 0.000000037 -0.000001237 0.000005389 9 7 -0.000000470 0.000002760 -0.000001171 10 6 -0.000000060 0.000000071 0.000000223 11 6 0.000000218 -0.000000448 -0.000001552 12 6 0.000000208 -0.000001503 0.000001462 13 6 0.000000009 0.000000403 0.000000452 14 6 -0.000000046 0.000001077 -0.000002717 15 6 0.000000252 -0.000001063 -0.000001644 16 6 0.000000092 -0.000000856 0.000000211 17 6 -0.000000523 0.000001908 0.000000562 18 6 0.000000450 -0.000001244 -0.000001721 19 6 0.000000074 -0.000000612 0.000000232 20 6 -0.000000511 0.000002259 0.000000821 21 6 -0.000000064 -0.000001940 0.000004012 22 6 0.000000640 -0.000002611 -0.000002074 23 6 -0.000000250 0.000000978 0.000000547 24 6 0.000000090 -0.000000316 -0.000001610 25 6 -0.000000334 -0.000000089 0.000005181 26 6 0.000000264 -0.000001143 -0.000002067 27 6 -0.000000185 0.000001303 -0.000000962 28 6 0.000000239 -0.000000350 -0.000001917 29 6 -0.000000435 0.000002132 -0.000001007 30 6 -0.000000195 0.000001264 -0.000001335 31 6 -0.000000379 0.000002081 -0.000001237 32 1 0.000000375 -0.000001442 -0.000001896 33 1 0.000000218 -0.000001416 0.000001570 34 1 0.000000466 -0.000002601 0.000001080 35 1 -0.000000266 0.000002003 -0.000002409 36 1 -0.000000157 0.000001479 -0.000002680 37 1 0.000000113 0.000000662 -0.000004010 38 1 -0.000000438 0.000001536 0.000001905 39 1 -0.000000667 0.000002899 0.000000834 40 1 0.000000331 -0.000001593 0.000000097 41 1 -0.000000774 0.000003479 0.000001041 42 1 0.000000448 -0.000003166 0.000003488 43 1 0.000000880 -0.000003720 -0.000002067 44 1 -0.000000593 0.000001016 0.000006253 45 1 0.000000664 -0.000002390 -0.000002457 46 1 -0.000000351 0.000001964 -0.000000777 47 1 0.000000346 -0.000000997 -0.000002235 48 1 -0.000000656 0.000003382 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001715 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 0.000000042 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -1.73D-11 DEPred=-3.04D-11 R= 5.68D-01 Trust test= 5.68D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.01966996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 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2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.873775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550214 2.613109 2 9 0 -3.555640 -0.925052 1.740160 3 9 0 -6.938566 -0.986903 -1.491872 4 8 0 -0.783424 0.307279 -1.221401 5 7 0 -2.204359 2.004700 0.784777 6 7 0 1.569345 -1.036722 0.238608 7 7 0 -1.995108 2.742735 -0.324950 8 7 0 -3.830425 3.466177 0.764842 9 7 0 8.697228 0.779564 -1.731505 10 6 0 -1.506736 -0.179291 -0.116402 11 6 0 -0.867492 -1.537580 0.291263 12 6 0 -1.388222 0.834174 1.047344 13 6 0 -2.976244 -0.397453 -0.489806 14 6 0 -0.783595 -2.491035 -0.903353 15 6 0 0.498883 -1.349171 0.899719 16 6 0 -3.934663 -0.764742 0.452949 17 6 0 -3.420152 -0.237140 -1.803064 18 6 0 2.669325 -0.932462 1.066501 19 6 0 -5.270033 -0.968940 0.152491 20 6 0 -4.751854 -0.432995 -2.158330 21 6 0 -3.307303 2.438473 1.413062 22 6 0 2.416520 -1.173435 2.389561 23 6 0 -5.651662 -0.795631 -1.169324 24 6 0 3.974134 -0.574150 0.479260 25 6 0 -2.994023 3.608051 -0.292412 26 6 0 5.158280 -0.666270 1.223022 27 6 0 4.034627 -0.132291 -0.848723 28 6 0 6.375589 -0.316956 0.660457 29 6 0 5.247475 0.218033 -1.422691 30 6 0 6.421309 0.127359 -0.666629 31 6 0 7.681999 0.488612 -1.256376 32 1 0 -1.519271 -1.969131 1.058047 33 1 0 -0.343974 1.144547 1.132542 34 1 0 -1.719495 0.407369 1.993875 35 1 0 -0.125531 -2.073275 -1.665979 36 1 0 -1.773746 -2.651110 -1.336013 37 1 0 -0.383475 -3.455178 -0.582679 38 1 0 -1.026872 1.242020 -1.341407 39 1 0 -2.694946 0.040094 -2.559032 40 1 0 -5.980307 -1.249791 0.919845 41 1 0 -5.093312 -0.309564 -3.178871 42 1 0 -3.675430 1.985375 2.323088 43 1 0 3.095858 -1.143130 3.228503 44 1 0 -3.115517 4.364835 -1.054001 45 1 0 5.135495 -1.024529 2.246383 46 1 0 3.117838 -0.065140 -1.422344 47 1 0 7.289732 -0.391447 1.238438 48 1 0 5.291182 0.562148 -2.449905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531030 4.239654 6.295540 0.000000 5 N 4.975614 3.364842 6.045290 2.987481 0.000000 6 N 2.561240 5.341591 8.682256 3.077903 4.877437 7 N 5.885753 4.489164 6.301562 2.864132 1.349064 8 N 7.045239 4.506622 5.880749 4.817470 2.186414 9 N 9.345176 12.848772 15.737085 9.506104 11.255098 10 C 3.802554 2.863737 5.661177 1.407464 2.463456 11 C 2.834409 3.114583 6.351437 2.387200 3.818182 12 C 3.569858 2.876207 6.369478 2.406367 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826784 14 C 3.953184 4.138200 6.363366 2.816330 5.007992 15 C 1.744521 4.162376 7.820907 2.981155 4.309197 16 C 5.225501 1.351396 3.585403 3.725988 3.282358 17 C 6.219730 3.611927 3.610847 2.754461 3.633307 18 C 2.534987 6.261314 9.942826 4.323532 5.697287 19 C 6.536944 2.337042 2.342702 4.862712 4.317485 20 C 7.373946 4.107466 2.352166 4.144186 4.592818 21 C 5.820458 3.388504 5.775631 4.225204 1.341412 22 C 1.715252 6.012496 10.130052 5.046901 5.833386 23 C 7.480777 3.588196 1.340426 4.991880 4.852243 24 C 3.981017 7.642675 11.096969 5.128696 6.702058 25 C 7.009182 4.999578 6.173469 4.079812 2.086778 26 C 4.698377 8.733087 12.401900 6.498220 7.844399 27 C 4.972928 8.058718 11.025196 4.852394 6.794115 28 C 6.073654 10.008239 13.503632 7.428495 8.889379 29 C 6.290336 9.423646 12.245662 6.034918 7.974643 30 C 6.755900 10.316962 13.431636 7.228300 8.946124 31 C 8.189583 11.715895 14.696718 8.467437 10.208080 32 H 2.789338 2.387923 6.069235 3.304451 4.041702 33 H 3.266269 3.868751 7.410753 2.536766 2.078903 34 H 3.217819 2.282793 6.429084 3.350262 2.061184 35 H 4.400580 4.968485 6.901301 2.509484 5.192072 36 H 4.818515 3.951868 5.428558 3.121848 5.134174 37 H 3.891694 4.675441 7.063159 3.837187 5.915726 38 H 5.159565 4.537281 6.319719 0.973349 2.547315 39 H 6.419040 4.489471 4.494647 2.348310 3.909144 40 H 6.954448 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773606 5.423317 42 H 5.678136 2.970646 5.834074 4.872690 2.128573 43 H 2.451378 6.819468 11.090356 6.078994 6.631209 44 H 7.964978 5.998662 6.591550 4.682995 3.127547 45 H 4.424012 8.706433 12.639577 6.988050 8.073783 46 H 4.904937 7.434795 10.098798 3.924146 6.122205 47 H 6.774502 10.870075 14.500124 8.468464 9.802300 48 H 7.116493 9.901246 12.364632 6.202824 8.290191 6 7 8 9 10 6 N 0.000000 7 N 5.225631 0.000000 8 N 7.050570 2.253753 0.000000 9 N 7.614917 10.961682 13.053418 0.000000 10 C 3.213019 2.969888 4.411979 10.375396 0.000000 11 C 2.488334 4.469041 5.834452 10.047120 1.555562 12 C 3.591867 2.427778 3.601611 10.461419 1.547727 13 C 4.647756 3.294023 4.151072 11.798184 1.531822 14 C 2.992561 5.403209 6.895971 10.063232 2.546838 15 C 1.296372 4.946059 6.476780 8.869482 2.534488 16 C 5.514891 4.082817 4.243680 12.912064 2.561590 17 C 5.450030 3.618733 4.525154 12.160168 2.551340 18 C 1.380664 6.099192 7.854029 6.862615 4.405225 19 C 6.840255 4.972888 4.702947 14.201798 3.854640 20 C 6.787294 4.587614 4.959588 13.510377 3.842477 21 C 6.102296 2.198889 1.322884 12.519945 3.526186 22 C 2.315815 6.493644 7.949216 7.761745 4.760264 23 C 7.360933 5.157848 5.022042 14.446035 4.320756 24 C 2.460670 6.876069 8.793005 5.387731 5.527265 25 C 6.533011 1.321992 1.355537 12.114317 4.072709 26 C 3.739888 8.073939 9.903730 4.831544 6.815691 27 C 2.842165 6.700584 8.798387 4.832249 5.589741 28 C 4.878115 8.966678 10.885115 3.509109 7.921712 29 C 4.226460 7.748172 9.886557 3.508771 6.890837 30 C 5.071104 8.820034 10.876344 2.595985 7.953030 31 C 6.475042 9.979731 12.061804 1.158054 9.283237 32 H 3.328725 4.933638 5.913542 10.941379 2.140798 33 H 3.036090 2.721163 4.204820 9.491012 2.159727 34 H 3.997854 3.302552 3.914442 11.069106 2.200615 35 H 2.752181 5.337381 7.093706 9.272759 2.809999 36 H 4.032608 5.492250 6.787099 11.025753 2.769230 37 H 3.215112 6.409205 7.848721 10.085237 3.494362 38 H 3.798612 2.054948 4.152478 9.742903 1.936758 39 H 5.212533 3.575635 4.906678 11.446102 2.725144 40 H 7.583319 5.776815 5.185207 15.052507 4.715148 41 H 7.523225 5.201948 5.603924 13.908992 4.717967 42 H 6.402015 3.226326 2.155210 13.075793 3.916647 43 H 3.358726 7.324268 8.676908 7.724880 5.770723 44 H 7.266057 2.101914 2.151016 12.363418 4.910840 45 H 4.092522 8.464604 10.136524 5.635981 7.100451 46 H 2.469932 5.935542 8.095205 5.651433 4.806787 47 H 5.842848 9.923484 11.779790 3.488965 8.902721 48 H 4.861745 7.896861 10.098104 3.487766 7.225418 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840426 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425501 5.880542 4.269909 2.216366 19 C 4.441280 4.372692 2.449614 4.853834 5.829521 20 C 4.723228 4.816231 2.436807 4.643014 6.145021 21 C 4.797927 2.527923 3.431178 6.002910 5.394146 22 C 3.914102 4.506452 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161706 6.512798 24 C 4.940130 5.573236 7.019834 5.312443 3.585360 25 C 5.598244 3.473894 4.010404 6.515988 6.180260 26 C 6.159325 6.718548 8.317243 6.569408 4.720261 27 C 5.225436 5.825497 7.025059 5.364878 4.127872 28 C 7.354485 7.858216 9.422653 7.643693 5.971465 29 C 6.588827 7.107263 8.299317 6.631935 5.513514 30 C 7.537652 8.026585 9.413857 7.669594 6.301485 31 C 8.921572 9.364585 10.722448 8.981603 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642583 34 H 2.721695 1.089874 2.897556 4.203640 3.033779 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685730 3.766533 3.750312 39 H 3.735348 3.917146 2.133605 3.577869 4.908518 40 H 5.159343 5.044443 3.426075 5.645402 6.479984 41 H 5.604231 5.735566 3.423560 5.339519 6.999165 42 H 4.942068 2.860788 3.752213 6.229838 5.529020 43 H 4.948849 5.364155 7.159070 5.825739 3.494276 44 H 6.457697 4.456991 4.797614 7.243170 7.037810 45 H 6.334159 6.888494 8.583721 6.863461 4.839118 46 H 4.581199 5.216580 6.173969 4.623364 3.728221 47 H 8.291626 8.766160 10.410434 8.612441 6.866410 48 H 7.060604 7.544481 8.550624 6.972565 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402350 4.185105 6.870472 4.129384 4.804883 22 C 6.652445 7.247171 1.368380 8.008083 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745840 1.475048 9.258361 9.116999 25 C 4.534500 4.153210 7.384878 5.130985 4.785570 26 C 9.126025 9.106637 2.508039 10.487486 10.473716 27 C 8.099625 7.516348 2.484433 9.395696 8.888630 28 C 10.322058 10.101082 3.778904 11.674914 11.479505 29 C 9.423138 8.687901 3.763851 10.700845 10.047467 30 C 10.454447 9.913561 4.266655 11.771164 11.286219 31 C 11.808452 11.139270 5.704570 13.109710 12.500543 32 H 2.766011 3.846959 4.314984 3.986054 4.811901 33 H 4.123140 4.470985 3.660368 5.449164 5.722577 34 H 2.941984 4.210032 4.681550 4.229804 5.209820 35 H 4.551000 3.774216 4.071747 5.567071 4.933132 36 H 3.380581 2.959060 5.335419 4.155642 3.803336 37 H 4.574047 4.589826 4.289927 5.531753 5.540668 38 H 3.962582 2.851110 4.918157 5.012433 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335831 4.693599 7.095681 3.997778 5.204836 43 H 7.568032 8.282262 2.213721 8.915173 9.545095 44 H 5.408739 4.672481 8.125410 5.877646 5.188094 45 H 9.249414 9.498267 2.735433 10.614258 10.840253 46 H 7.331026 6.551324 2.673530 8.582152 7.912588 47 H 11.258036 11.134458 4.655150 12.619844 12.511577 48 H 9.762347 8.771807 4.633909 10.984350 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756487 8.826322 0.000000 24 C 7.935187 2.536642 9.768461 0.000000 25 C 2.091578 7.702569 5.217704 8.163424 0.000000 26 C 9.018960 3.022462 11.072258 1.401382 9.328795 27 C 8.101137 3.766793 9.714268 1.400870 7.981326 28 C 10.095405 4.404269 12.175057 2.421977 10.203102 29 C 9.282029 4.948106 10.949105 2.422059 8.982876 30 C 10.213336 5.202951 12.118632 2.791746 10.045085 31 C 11.475740 6.616686 13.395648 4.229676 11.164120 32 H 4.769703 4.230427 4.838899 5.697232 5.924829 33 H 3.245651 3.817521 6.102002 4.693266 3.888716 34 H 2.642699 4.445462 5.187964 5.972843 4.134719 35 H 6.321395 4.870231 5.693607 4.863814 6.510945 36 H 5.984401 5.798427 4.302188 6.375508 6.461832 37 H 6.875090 4.677663 5.930525 5.330740 7.535809 38 H 3.770804 5.622410 5.056710 5.623465 3.250874 39 H 4.680249 7.217223 3.372224 7.354260 4.237609 40 H 4.581649 8.524823 2.163075 9.987067 5.829759 41 H 5.641576 9.388891 2.141564 9.781130 5.299657 42 H 1.081186 6.862533 4.882257 8.274460 3.152496 43 H 7.558053 1.079927 9.796976 2.941673 8.488652 44 H 3.135929 8.551841 5.751152 8.775398 1.080509 45 H 9.163385 2.726811 11.317340 2.162018 9.695119 46 H 7.455872 4.031226 8.803509 2.146726 7.219690 47 H 10.969780 5.068015 13.169676 3.406306 11.139798 48 H 9.611298 5.890362 11.100869 3.406729 9.087185 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152685 8.075678 7.531706 8.391817 33 H 5.793276 4.972713 6.892850 6.217069 7.073948 34 H 7.003622 6.440615 8.236082 7.761923 8.569095 35 H 6.184227 4.662858 7.124713 5.846237 6.978726 36 H 7.651224 6.349732 8.708951 7.585317 8.679107 37 H 6.461394 5.534617 7.555050 6.775374 7.690690 38 H 6.962326 5.267850 7.825235 6.357876 7.561296 39 H 8.745059 6.945648 9.631574 8.025272 9.311011 40 H 11.157981 10.231107 12.393775 11.563091 12.578296 41 H 11.162394 9.422329 12.094469 10.502114 11.793590 42 H 9.288477 8.601737 10.444523 9.837306 10.692743 43 H 2.915979 4.304283 4.246653 5.302436 5.276819 44 H 9.947491 8.449310 10.720990 9.341924 10.443050 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399608 3.328943 0.000000 34 H 9.947805 2.561956 1.782523 0.000000 35 H 8.227307 3.061646 4.270107 4.699878 0.000000 36 H 9.963700 2.502274 4.748160 4.521658 1.777465 37 H 9.003289 2.488041 4.909278 4.831444 1.774747 38 H 8.741813 4.038729 2.568321 3.507204 3.450934 39 H 10.468002 4.301448 4.513823 4.670691 3.444672 40 H 13.943335 4.520774 6.127508 4.696194 6.453140 41 H 12.943788 5.786139 6.577152 6.217229 5.484374 42 H 12.001835 4.678405 3.636343 2.534593 6.707241 43 H 6.618868 5.166485 4.632382 5.207301 5.932830 44 H 11.473988 6.864975 4.778355 5.186518 7.124872 45 H 4.587330 6.825710 5.997508 7.007495 6.639642 46 H 4.600625 5.592879 4.469332 5.940843 3.822487 47 H 2.674411 8.950986 7.787423 9.076066 8.139430 48 H 2.673186 8.068170 6.702843 8.301852 6.074601 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096282 4.633119 2.389499 0.000000 40 H 4.974711 6.200471 5.988230 4.955803 0.000000 41 H 4.460771 6.230382 4.724364 2.501723 4.297704 42 H 6.205031 6.991428 4.582135 5.346079 4.212820 43 H 6.842649 5.654770 6.600752 8.272181 9.365792 44 H 7.148662 8.296915 3.767893 4.598411 6.605083 45 H 7.950907 6.661132 7.482262 9.248851 11.196942 46 H 5.533741 4.945360 4.346704 5.923816 9.469187 47 H 9.689195 8.460557 8.859442 10.691155 13.301586 48 H 7.840854 7.199110 6.450489 8.003918 11.903143 41 42 43 44 45 41 H 0.000000 42 H 6.127698 0.000000 43 H 10.431288 7.513831 0.000000 44 H 5.502432 4.168940 9.341236 0.000000 45 H 11.600562 9.311165 2.266880 10.393121 0.000000 46 H 8.400483 8.023800 4.774193 7.656048 4.295454 47 H 13.147589 11.272112 4.702549 11.668192 2.461195 48 H 10.446482 10.257055 6.322321 9.331750 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305166653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 4.92D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2308 2046. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000765 -0.000002884 -0.000002013 2 9 0.000000470 -0.000002387 -0.000000171 3 9 -0.000000369 0.000001275 0.000000644 4 8 -0.000000351 0.000001339 0.000000658 5 7 -0.000000033 -0.000001098 0.000003285 6 7 -0.000000121 -0.000000174 -0.000001599 7 7 -0.000000224 0.000000203 0.000004174 8 7 0.000000025 -0.000001089 0.000005438 9 7 -0.000000507 0.000002760 -0.000001136 10 6 -0.000000015 -0.000000069 0.000000310 11 6 0.000000190 -0.000000453 -0.000001533 12 6 0.000000193 -0.000001370 0.000001489 13 6 -0.000000210 0.000000295 0.000000339 14 6 -0.000000046 0.000001000 -0.000002762 15 6 0.000000453 -0.000001210 -0.000001759 16 6 0.000000268 -0.000000878 0.000000098 17 6 -0.000000346 0.000001940 0.000000840 18 6 0.000000188 -0.000000946 -0.000001695 19 6 0.000000162 -0.000000604 0.000000309 20 6 -0.000000520 0.000002270 0.000000744 21 6 0.000000287 -0.000002152 0.000003714 22 6 0.000000736 -0.000003073 -0.000001755 23 6 -0.000000234 0.000000971 0.000000612 24 6 0.000000214 -0.000000267 -0.000001616 25 6 -0.000000584 0.000000115 0.000005140 26 6 0.000000541 -0.000001104 -0.000001926 27 6 -0.000000200 0.000001325 -0.000001263 28 6 0.000000184 -0.000000238 -0.000002047 29 6 -0.000000163 0.000002056 -0.000000892 30 6 -0.000000118 0.000001308 -0.000001402 31 6 -0.000000559 0.000002006 -0.000001191 32 1 0.000000451 -0.000001413 -0.000001943 33 1 0.000000194 -0.000001454 0.000001612 34 1 0.000000490 -0.000002569 0.000001000 35 1 -0.000000278 0.000001996 -0.000002391 36 1 -0.000000120 0.000001470 -0.000002683 37 1 0.000000112 0.000000659 -0.000004032 38 1 -0.000000419 0.000001548 0.000001849 39 1 -0.000000654 0.000002909 0.000000838 40 1 0.000000318 -0.000001602 0.000000098 41 1 -0.000000802 0.000003484 0.000001002 42 1 0.000000453 -0.000003109 0.000003427 43 1 0.000000932 -0.000003772 -0.000002078 44 1 -0.000000588 0.000001063 0.000006227 45 1 0.000000616 -0.000002334 -0.000002435 46 1 -0.000000392 0.000001895 -0.000000775 47 1 0.000000300 -0.000000940 -0.000002211 48 1 -0.000000690 0.000003304 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000092 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 2.68D-11 DEPred=-5.87D-12 R=-4.57D+00 Trust test=-4.57D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.65713168D-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: 0.17607 0.82393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92106 0.00000 -0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 0.00000 1.91095 A20 1.88191 0.00000 -0.00000 0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A22 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11380 0.00000 -0.00000 0.00000 -0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 -0.00000 0.00000 0.00000 2.15989 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 -0.00000 -0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 0.00000 -0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 -0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 -0.00000 0.00000 -0.00000 2.11464 A50 2.12642 -0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 -0.00000 0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 -0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 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D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.224070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550215 2.613107 2 9 0 -3.555640 -0.925057 1.740158 3 9 0 -6.938566 -0.986899 -1.491875 4 8 0 -0.783424 0.307283 -1.221400 5 7 0 -2.204359 2.004699 0.784783 6 7 0 1.569345 -1.036722 0.238606 7 7 0 -1.995107 2.742738 -0.324940 8 7 0 -3.830426 3.466175 0.764851 9 7 0 8.697229 0.779560 -1.731507 10 6 0 -1.506736 -0.179290 -0.116402 11 6 0 -0.867492 -1.537580 0.291260 12 6 0 -1.388223 0.834171 1.047347 13 6 0 -2.976245 -0.397451 -0.489807 14 6 0 -0.783594 -2.491032 -0.903358 15 6 0 0.498883 -1.349172 0.899716 16 6 0 -3.934663 -0.764744 0.452947 17 6 0 -3.420152 -0.237134 -1.803064 18 6 0 2.669324 -0.932462 1.066500 19 6 0 -5.270033 -0.968941 0.152488 20 6 0 -4.751854 -0.432988 -2.158331 21 6 0 -3.307304 2.438468 1.413068 22 6 0 2.416519 -1.173438 2.389559 23 6 0 -5.651662 -0.795628 -1.169326 24 6 0 3.974134 -0.574150 0.479259 25 6 0 -2.994024 3.608052 -0.292402 26 6 0 5.158277 -0.666244 1.223030 27 6 0 4.034631 -0.132319 -0.848732 28 6 0 6.375586 -0.316931 0.660465 29 6 0 5.247480 0.218004 -1.422701 30 6 0 6.421310 0.127357 -0.666630 31 6 0 7.682000 0.488608 -1.256378 32 1 0 -1.519271 -1.969133 1.058043 33 1 0 -0.343975 1.144544 1.132546 34 1 0 -1.719496 0.407364 1.993877 35 1 0 -0.125531 -2.073270 -1.665984 36 1 0 -1.773745 -2.651106 -1.336019 37 1 0 -0.383474 -3.455175 -0.582687 38 1 0 -1.026872 1.242024 -1.341403 39 1 0 -2.694947 0.040102 -2.559031 40 1 0 -5.980307 -1.249794 0.919842 41 1 0 -5.093312 -0.309554 -3.178871 42 1 0 -3.675433 1.985367 2.323092 43 1 0 3.095857 -1.143136 3.228502 44 1 0 -3.115516 4.364839 -1.053988 45 1 0 5.135489 -1.024479 2.246399 46 1 0 3.117845 -0.065188 -1.422361 47 1 0 7.289726 -0.391401 1.238453 48 1 0 5.291189 0.562097 -2.449923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531029 4.239654 6.295540 0.000000 5 N 4.975610 3.364843 6.045290 2.987482 0.000000 6 N 2.561240 5.341591 8.682257 3.077903 4.877437 7 N 5.885749 4.489166 6.301564 2.864133 1.349064 8 N 7.045235 4.506623 5.880748 4.817469 2.186414 9 N 9.345177 12.848773 15.737086 9.506105 11.255101 10 C 3.802553 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114583 6.351437 2.387200 3.818182 12 C 3.569855 2.876207 6.369477 2.406367 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953185 4.138199 6.363367 2.816330 5.007993 15 C 1.744520 4.162375 7.820907 2.981155 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219729 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261314 9.942826 4.323532 5.697286 19 C 6.536943 2.337042 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592817 21 C 5.820454 3.388504 5.775629 4.225203 1.341412 22 C 1.715252 6.012495 10.130051 5.046900 5.833385 23 C 7.480776 3.588196 1.340426 4.991880 4.852243 24 C 3.981017 7.642676 11.096970 5.128696 6.702058 25 C 7.009179 4.999580 6.173469 4.079812 2.086778 26 C 4.698377 8.733084 12.401900 6.498216 7.844387 27 C 4.972929 8.058722 11.025198 4.852400 6.794131 28 C 6.073655 10.008237 13.503631 7.428492 8.889369 29 C 6.290337 9.423650 12.245663 6.034923 7.974658 30 C 6.755900 10.316963 13.431637 7.228301 8.946126 31 C 8.189583 11.715896 14.696718 8.467438 10.208083 32 H 2.789338 2.387923 6.069236 3.304451 4.041702 33 H 3.266265 3.868751 7.410753 2.536767 2.078903 34 H 3.217816 2.282793 6.429084 3.350262 2.061184 35 H 4.400581 4.968485 6.901301 2.509484 5.192072 36 H 4.818516 3.951867 5.428559 3.121849 5.134175 37 H 3.891696 4.675440 7.063161 3.837187 5.915727 38 H 5.159563 4.537282 6.319720 0.973349 2.547316 39 H 6.419039 4.489471 4.494647 2.348310 3.909144 40 H 6.954448 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773606 5.423317 42 H 5.678133 2.970645 5.834070 4.872689 2.128573 43 H 2.451377 6.819467 11.090356 6.078993 6.631207 44 H 7.964975 5.998664 6.591552 4.682995 3.127547 45 H 4.424012 8.706428 12.639576 6.988043 8.073760 46 H 4.904938 7.434803 10.098800 3.924159 6.122236 47 H 6.774502 10.870071 14.500123 8.468458 9.802283 48 H 7.116494 9.901252 12.364633 6.202832 8.290215 6 7 8 9 10 6 N 0.000000 7 N 5.225631 0.000000 8 N 7.050570 2.253753 0.000000 9 N 7.614917 10.961685 13.053423 0.000000 10 C 3.213020 2.969889 4.411979 10.375397 0.000000 11 C 2.488334 4.469042 5.834452 10.047119 1.555562 12 C 3.591867 2.427778 3.601611 10.461422 1.547727 13 C 4.647756 3.294025 4.151072 11.798184 1.531822 14 C 2.992561 5.403210 6.895971 10.063230 2.546838 15 C 1.296372 4.946058 6.476779 8.869482 2.534488 16 C 5.514891 4.082819 4.243680 12.912065 2.561590 17 C 5.450031 3.618735 4.525153 12.160169 2.551340 18 C 1.380664 6.099190 7.854028 6.862616 4.405225 19 C 6.840255 4.972890 4.702947 14.201799 3.854640 20 C 6.787294 4.587616 4.959586 13.510377 3.842477 21 C 6.102296 2.198889 1.322884 12.519950 3.526185 22 C 2.315814 6.493642 7.949215 7.761746 4.760263 23 C 7.360933 5.157850 5.022041 14.446035 4.320756 24 C 2.460670 6.876068 8.793006 5.387731 5.527265 25 C 6.533011 1.321992 1.355537 12.114321 4.072709 26 C 3.739890 8.073925 9.903716 4.831544 6.815688 27 C 2.842162 6.700601 8.798405 4.832249 5.589747 28 C 4.878117 8.966666 10.885103 3.509109 7.921709 29 C 4.226459 7.748188 9.886576 3.508771 6.890841 30 C 5.071104 8.820036 10.876348 2.595985 7.953031 31 C 6.475042 9.979733 12.061809 1.158054 9.283238 32 H 3.328725 4.933639 5.913542 10.941378 2.140798 33 H 3.036090 2.721163 4.204820 9.491015 2.159728 34 H 3.997854 3.302552 3.914442 11.069109 2.200615 35 H 2.752181 5.337382 7.093705 9.272757 2.809999 36 H 4.032608 5.492252 6.787099 11.025751 2.769230 37 H 3.215111 6.409206 7.848721 10.085233 3.494362 38 H 3.798612 2.054950 4.152478 9.742904 1.936758 39 H 5.212533 3.575636 4.906676 11.446102 2.725145 40 H 7.583319 5.776817 5.185207 15.052508 4.715148 41 H 7.523225 5.201949 5.603922 13.908991 4.717967 42 H 6.402015 3.226326 2.155210 13.075798 3.916646 43 H 3.358726 7.324266 8.676907 7.724883 5.770723 44 H 7.266057 2.101914 2.151016 12.363422 4.910840 45 H 4.092526 8.464579 10.136498 5.635981 7.100446 46 H 2.469927 5.935575 8.095239 5.651433 4.806797 47 H 5.842850 9.923464 11.779770 3.488965 8.902717 48 H 4.861742 7.896889 10.098134 3.487767 7.225425 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840426 4.494162 17 C 3.548721 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425500 5.880542 4.269910 2.216366 19 C 4.441280 4.372692 2.449614 4.853834 5.829521 20 C 4.723229 4.816231 2.436807 4.643015 6.145021 21 C 4.797926 2.527923 3.431177 6.002909 5.394146 22 C 3.914102 4.506450 6.162370 4.777038 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573236 7.019834 5.312442 3.585361 25 C 5.598244 3.473894 4.010405 6.515988 6.180260 26 C 6.159327 6.718539 8.317241 6.569415 4.720262 27 C 5.225433 5.825510 7.025062 5.364868 4.127871 28 C 7.354487 7.858209 9.422651 7.643698 5.971466 29 C 6.588825 7.107274 8.299320 6.631926 5.513513 30 C 7.537652 8.026587 9.413858 7.669592 6.301485 31 C 8.921571 9.364588 10.722449 8.981601 7.721616 32 H 1.094993 2.806386 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897556 4.203639 3.033778 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766533 3.750311 39 H 3.735349 3.917146 2.133605 3.577871 4.908519 40 H 5.159343 5.044443 3.426075 5.645402 6.479984 41 H 5.604232 5.735565 3.423560 5.339520 6.999166 42 H 4.942067 2.860788 3.752211 6.229836 5.529020 43 H 4.948849 5.364154 7.159070 5.825739 3.494276 44 H 6.457698 4.456991 4.797615 7.243171 7.037809 45 H 6.334163 6.888478 8.583717 6.863475 4.839121 46 H 4.581194 5.216603 6.173976 4.623344 3.728219 47 H 8.291628 8.766148 10.410431 8.612450 6.866412 48 H 7.060601 7.544499 8.550629 6.972550 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402349 4.185103 6.870471 4.129383 4.804881 22 C 6.652445 7.247171 1.368380 8.008083 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745840 1.475048 9.258361 9.116999 25 C 4.534501 4.153209 7.384876 5.130986 4.785569 26 C 9.126023 9.106636 2.508039 10.487484 10.473715 27 C 8.099629 7.516351 2.484433 9.395698 8.888632 28 C 10.322056 10.101080 3.778905 11.674913 11.479504 29 C 9.423142 8.687903 3.763852 10.700847 10.047468 30 C 10.454448 9.913562 4.266656 11.771164 11.286220 31 C 11.808452 11.139270 5.704570 13.109710 12.500544 32 H 2.766011 3.846960 4.314984 3.986054 4.811902 33 H 4.123140 4.470985 3.660367 5.449164 5.722577 34 H 2.941984 4.210032 4.681550 4.229804 5.209820 35 H 4.551000 3.774217 4.071748 5.567071 4.933133 36 H 3.380581 2.959062 5.335420 4.155642 3.803338 37 H 4.574047 4.589828 4.289927 5.531754 5.540669 38 H 3.962583 2.851110 4.918156 5.012434 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335829 4.693596 7.095682 3.997775 5.204832 43 H 7.568031 8.282262 2.213722 8.915173 9.545095 44 H 5.408741 4.672481 8.125408 5.877648 5.188095 45 H 9.249410 9.498266 2.735433 10.614256 10.840252 46 H 7.331032 6.551328 2.673530 8.582156 7.912591 47 H 11.258033 11.134456 4.655150 12.619842 12.511575 48 H 9.762352 8.771811 4.633909 10.984354 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756485 8.826322 0.000000 24 C 7.935188 2.536642 9.768461 0.000000 25 C 2.091578 7.702567 5.217704 8.163424 0.000000 26 C 9.018948 3.022461 11.072258 1.401382 9.328780 27 C 8.101155 3.766795 9.714270 1.400870 7.981345 28 C 10.095395 4.404269 12.175056 2.421977 10.203089 29 C 9.282046 4.948108 10.949107 2.422059 8.982894 30 C 10.213340 5.202952 12.118632 2.791746 10.045088 31 C 11.475744 6.616687 13.395648 4.229677 11.164124 32 H 4.769702 4.230427 4.838899 5.697232 5.924829 33 H 3.245652 3.817519 6.102002 4.693267 3.888716 34 H 2.642699 4.445461 5.187964 5.972843 4.134719 35 H 6.321394 4.870231 5.693607 4.863813 6.510945 36 H 5.984401 5.798427 4.302189 6.375507 6.461833 37 H 6.875089 4.677664 5.930526 5.330739 7.535809 38 H 3.770804 5.622409 5.056711 5.623465 3.250874 39 H 4.680246 7.217223 3.372224 7.354260 4.237608 40 H 4.581648 8.524823 2.163075 9.987067 5.829760 41 H 5.641573 9.388891 2.141564 9.781130 5.299656 42 H 1.081186 6.862532 4.882253 8.274462 3.152496 43 H 7.558053 1.079927 9.796976 2.941674 8.488651 44 H 3.135929 8.551839 5.751153 8.775397 1.080509 45 H 9.163362 2.726807 11.317339 2.162018 9.695093 46 H 7.455903 4.031229 8.803512 2.146726 7.219725 47 H 10.969763 5.068014 13.169674 3.406306 11.139777 48 H 9.611324 5.890365 11.100871 3.406729 9.087216 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152683 8.075680 7.531704 8.391816 33 H 5.793264 4.972729 6.892842 6.217083 7.073951 34 H 7.003614 6.440626 8.236076 7.761934 8.569097 35 H 6.184234 4.662847 7.124719 5.846227 6.978724 36 H 7.651231 6.349722 8.708956 7.585308 8.679105 37 H 6.461405 5.534601 7.555058 6.775360 7.690687 38 H 6.962318 5.267860 7.825228 6.357886 7.561297 39 H 8.745057 6.945651 9.631573 8.025274 9.311011 40 H 11.157980 10.231109 12.393773 11.563094 12.578297 41 H 11.162394 9.422330 12.094469 10.502115 11.793590 42 H 9.288466 8.601753 10.444515 9.837322 10.692748 43 H 2.915977 4.304287 4.246652 5.302440 5.276821 44 H 9.947475 8.449329 10.720977 9.341943 10.443053 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399612 3.328943 0.000000 34 H 9.947808 2.561955 1.782522 0.000000 35 H 8.227304 3.061646 4.270107 4.699878 0.000000 36 H 9.963697 2.502274 4.748160 4.521658 1.777465 37 H 9.003286 2.488041 4.909277 4.831444 1.774747 38 H 8.741814 4.038729 2.568321 3.507204 3.450934 39 H 10.468003 4.301449 4.513823 4.670691 3.444673 40 H 13.943336 4.520774 6.127508 4.696194 6.453140 41 H 12.943787 5.786140 6.577152 6.217228 5.484375 42 H 12.001840 4.678403 3.636344 2.534594 6.707240 43 H 6.618870 5.166484 4.632381 5.207300 5.932830 44 H 11.473991 6.864975 4.778355 5.186518 7.124872 45 H 4.587330 6.825715 5.997487 7.007479 6.639656 46 H 4.600625 5.592875 4.469362 5.940863 3.822464 47 H 2.674412 8.950989 7.787408 9.076055 8.139439 48 H 2.673186 8.068167 6.702865 8.301868 6.074585 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096284 4.633121 2.389499 0.000000 40 H 4.974711 6.200471 5.988231 4.955803 0.000000 41 H 4.460773 6.230384 4.724364 2.501723 4.297704 42 H 6.205030 6.991427 4.582135 5.346076 4.212817 43 H 6.842649 5.654770 6.600751 8.272182 9.365791 44 H 7.148663 8.296915 3.767893 4.598411 6.605085 45 H 7.950921 6.661153 7.482249 9.248849 11.196939 46 H 5.533722 4.945331 4.346727 5.923820 9.469191 47 H 9.689204 8.460571 8.859432 10.691153 13.301584 48 H 7.840839 7.199087 6.450505 8.003921 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127694 0.000000 43 H 10.431288 7.513831 0.000000 44 H 5.502432 4.168940 9.341234 0.000000 45 H 11.600562 9.311144 2.266871 10.393093 0.000000 46 H 8.400484 8.023828 4.774199 7.656084 4.295454 47 H 13.147588 11.272097 4.702546 11.668169 2.461195 48 H 10.446483 10.257079 6.322326 9.331783 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305064702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000760 -0.000003078 -0.000001975 2 9 0.000000484 -0.000002401 -0.000000123 3 9 -0.000000305 0.000001281 0.000000668 4 8 -0.000000361 0.000001356 0.000000669 5 7 0.000000097 -0.000001118 0.000003141 6 7 0.000000176 -0.000000208 -0.000001583 7 7 -0.000000386 0.000000169 0.000003954 8 7 -0.000000143 -0.000001260 0.000005226 9 7 -0.000000461 0.000002756 -0.000001175 10 6 0.000000039 -0.000000011 0.000000294 11 6 0.000000177 -0.000000485 -0.000001571 12 6 0.000000199 -0.000001377 0.000001492 13 6 -0.000000096 0.000000342 0.000000340 14 6 -0.000000045 0.000001003 -0.000002757 15 6 0.000000283 -0.000001114 -0.000001661 16 6 0.000000163 -0.000000901 0.000000191 17 6 -0.000000453 0.000001940 0.000000691 18 6 0.000000310 -0.000001045 -0.000001706 19 6 0.000000115 -0.000000600 0.000000262 20 6 -0.000000520 0.000002255 0.000000806 21 6 0.000000217 -0.000001990 0.000003936 22 6 0.000000741 -0.000002839 -0.000001937 23 6 -0.000000236 0.000000983 0.000000556 24 6 0.000000158 -0.000000301 -0.000001607 25 6 -0.000000290 0.000000206 0.000005369 26 6 0.000000341 -0.000001149 -0.000002014 27 6 -0.000000226 0.000001318 -0.000001061 28 6 0.000000214 -0.000000344 -0.000001917 29 6 -0.000000355 0.000002120 -0.000000953 30 6 -0.000000116 0.000001291 -0.000001405 31 6 -0.000000460 0.000002070 -0.000001204 32 1 0.000000439 -0.000001424 -0.000001932 33 1 0.000000201 -0.000001439 0.000001604 34 1 0.000000474 -0.000002588 0.000001034 35 1 -0.000000269 0.000002008 -0.000002393 36 1 -0.000000137 0.000001478 -0.000002681 37 1 0.000000111 0.000000662 -0.000004020 38 1 -0.000000438 0.000001555 0.000001877 39 1 -0.000000639 0.000002902 0.000000848 40 1 0.000000328 -0.000001597 0.000000100 41 1 -0.000000789 0.000003478 0.000001024 42 1 0.000000440 -0.000003139 0.000003472 43 1 0.000000908 -0.000003744 -0.000002089 44 1 -0.000000601 0.000001031 0.000006224 45 1 0.000000645 -0.000002389 -0.000002467 46 1 -0.000000361 0.000001958 -0.000000764 47 1 0.000000340 -0.000000994 -0.000002235 48 1 -0.000000671 0.000003375 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000020 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 1.27D-11 DEPred=-3.22D-11 R=-3.95D-01 Trust test=-3.95D-01 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-8.83972038D-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: 0.86842 0.13158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 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0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.326528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550212 2.613108 2 9 0 -3.555641 -0.925056 1.740158 3 9 0 -6.938566 -0.986900 -1.491875 4 8 0 -0.783425 0.307281 -1.221401 5 7 0 -2.204359 2.004699 0.784783 6 7 0 1.569345 -1.036721 0.238606 7 7 0 -1.995107 2.742738 -0.324941 8 7 0 -3.830425 3.466177 0.764851 9 7 0 8.697229 0.779559 -1.731507 10 6 0 -1.506737 -0.179291 -0.116402 11 6 0 -0.867492 -1.537580 0.291260 12 6 0 -1.388224 0.834171 1.047346 13 6 0 -2.976245 -0.397453 -0.489807 14 6 0 -0.783593 -2.491033 -0.903358 15 6 0 0.498883 -1.349171 0.899716 16 6 0 -3.934664 -0.764744 0.452947 17 6 0 -3.420152 -0.237137 -1.803064 18 6 0 2.669324 -0.932461 1.066501 19 6 0 -5.270033 -0.968942 0.152488 20 6 0 -4.751854 -0.432991 -2.158332 21 6 0 -3.307304 2.438470 1.413068 22 6 0 2.416520 -1.173437 2.389560 23 6 0 -5.651662 -0.795630 -1.169326 24 6 0 3.974134 -0.574149 0.479260 25 6 0 -2.994022 3.608055 -0.292401 26 6 0 5.158277 -0.666247 1.223029 27 6 0 4.034630 -0.132314 -0.848731 28 6 0 6.375587 -0.316935 0.660463 29 6 0 5.247479 0.218008 -1.422700 30 6 0 6.421310 0.127357 -0.666630 31 6 0 7.682000 0.488608 -1.256378 32 1 0 -1.519270 -1.969134 1.058043 33 1 0 -0.343975 1.144544 1.132546 34 1 0 -1.719497 0.407364 1.993876 35 1 0 -0.125530 -2.073271 -1.665983 36 1 0 -1.773744 -2.651108 -1.336018 37 1 0 -0.383473 -3.455176 -0.582686 38 1 0 -1.026873 1.242022 -1.341405 39 1 0 -2.694947 0.040100 -2.559031 40 1 0 -5.980308 -1.249794 0.919842 41 1 0 -5.093312 -0.309557 -3.178872 42 1 0 -3.675432 1.985369 2.323091 43 1 0 3.095857 -1.143136 3.228502 44 1 0 -3.115514 4.364842 -1.053987 45 1 0 5.135490 -1.024486 2.246396 46 1 0 3.117844 -0.065180 -1.422358 47 1 0 7.289727 -0.391408 1.238450 48 1 0 5.291188 0.562105 -2.449920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531028 4.239654 6.295539 0.000000 5 N 4.975609 3.364843 6.045292 2.987483 0.000000 6 N 2.561240 5.341592 8.682257 3.077903 4.877436 7 N 5.885748 4.489167 6.301566 2.864134 1.349064 8 N 7.045234 4.506624 5.880753 4.817471 2.186414 9 N 9.345177 12.848774 15.737086 9.506106 11.255101 10 C 3.802552 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351438 2.387200 3.818183 12 C 3.569853 2.876207 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826786 14 C 3.953185 4.138201 6.363368 2.816329 5.007993 15 C 1.744521 4.162377 7.820907 2.981155 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282360 17 C 6.219729 3.611927 3.610847 2.754460 3.633308 18 C 2.534987 6.261315 9.942827 4.323532 5.697286 19 C 6.536944 2.337041 2.342702 4.862712 4.317487 20 C 7.373945 4.107466 2.352166 4.144185 4.592819 21 C 5.820453 3.388505 5.775631 4.225204 1.341412 22 C 1.715252 6.012497 10.130052 5.046901 5.833385 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642677 11.096970 5.128697 6.702058 25 C 7.009177 4.999581 6.173474 4.079814 2.086778 26 C 4.698377 8.733085 12.401901 6.498217 7.844389 27 C 4.972929 8.058723 11.025198 4.852400 6.794129 28 C 6.073655 10.008238 13.503632 7.428493 8.889371 29 C 6.290336 9.423650 12.245664 6.034923 7.974656 30 C 6.755900 10.316964 13.431637 7.228302 8.946126 31 C 8.189583 11.715897 14.696718 8.467439 10.208083 32 H 2.789338 2.387925 6.069236 3.304451 4.041703 33 H 3.266263 3.868751 7.410754 2.536767 2.078903 34 H 3.217815 2.282793 6.429084 3.350262 2.061184 35 H 4.400581 4.968486 6.901302 2.509483 5.192073 36 H 4.818517 3.951869 5.428560 3.121848 5.134176 37 H 3.891697 4.675442 7.063162 3.837186 5.915727 38 H 5.159562 4.537282 6.319719 0.973349 2.547317 39 H 6.419038 4.489471 4.494647 2.348309 3.909145 40 H 6.954448 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423318 42 H 5.678132 2.970646 5.834072 4.872690 2.128573 43 H 2.451377 6.819469 11.090357 6.078994 6.631208 44 H 7.964973 5.998665 6.591557 4.682998 3.127547 45 H 4.424012 8.706430 12.639577 6.988045 8.073763 46 H 4.904937 7.434803 10.098801 3.924157 6.122231 47 H 6.774502 10.870073 14.500124 8.468460 9.802286 48 H 7.116494 9.901252 12.364633 6.202832 8.290212 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050570 2.253753 0.000000 9 N 7.614917 10.961685 13.053422 0.000000 10 C 3.213020 2.969890 4.411980 10.375397 0.000000 11 C 2.488334 4.469043 5.834454 10.047119 1.555562 12 C 3.591867 2.427778 3.601612 10.461422 1.547728 13 C 4.647756 3.294027 4.151075 11.798185 1.531823 14 C 2.992561 5.403211 6.895974 10.063230 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514891 4.082821 4.243683 12.912065 2.561590 17 C 5.450030 3.618737 4.525157 12.160169 2.551339 18 C 1.380664 6.099190 7.854028 6.862616 4.405225 19 C 6.840256 4.972892 4.702950 14.201799 3.854640 20 C 6.787294 4.587618 4.959591 13.510377 3.842477 21 C 6.102296 2.198889 1.322884 12.519950 3.526186 22 C 2.315815 6.493643 7.949215 7.761746 4.760264 23 C 7.360933 5.157852 5.022045 14.446036 4.320756 24 C 2.460670 6.876068 8.793005 5.387731 5.527266 25 C 6.533011 1.321992 1.355537 12.114320 4.072712 26 C 3.739890 8.073927 9.903718 4.831544 6.815689 27 C 2.842163 6.700598 8.798402 4.832249 5.589746 28 C 4.878116 8.966668 10.885105 3.509109 7.921710 29 C 4.226459 7.748186 9.886573 3.508771 6.890841 30 C 5.071104 8.820036 10.876347 2.595985 7.953031 31 C 6.475042 9.979733 12.061808 1.158054 9.283238 32 H 3.328725 4.933640 5.913544 10.941378 2.140798 33 H 3.036089 2.721163 4.204820 9.491016 2.159728 34 H 3.997854 3.302552 3.914442 11.069110 2.200615 35 H 2.752180 5.337383 7.093707 9.272756 2.809999 36 H 4.032608 5.492254 6.787103 11.025750 2.769230 37 H 3.215111 6.409207 7.848723 10.085232 3.494362 38 H 3.798612 2.054951 4.152479 9.742905 1.936758 39 H 5.212533 3.575638 4.906680 11.446102 2.725144 40 H 7.583320 5.776818 5.185210 15.052509 4.715148 41 H 7.523225 5.201952 5.603927 13.908992 4.717967 42 H 6.402015 3.226326 2.155210 13.075798 3.916646 43 H 3.358726 7.324267 8.676908 7.724882 5.770723 44 H 7.266057 2.101914 2.151016 12.363421 4.910842 45 H 4.092525 8.464583 10.136501 5.635981 7.100447 46 H 2.469928 5.935570 8.095233 5.651433 4.806796 47 H 5.842849 9.923467 11.779772 3.488965 8.902718 48 H 4.861743 7.896885 10.098130 3.487766 7.225425 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548721 3.660775 1.395492 3.583429 4.888811 18 C 3.670999 4.425500 5.880542 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723229 4.816231 2.436807 4.643015 6.145021 21 C 4.797927 2.527923 3.431179 6.002911 5.394146 22 C 3.914102 4.506451 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512799 24 C 4.940130 5.573236 7.019834 5.312442 3.585361 25 C 5.598245 3.473894 4.010408 6.515991 6.180260 26 C 6.159327 6.718541 8.317242 6.569413 4.720262 27 C 5.225434 5.825508 7.025062 5.364869 4.127871 28 C 7.354487 7.858211 9.422652 7.643697 5.971466 29 C 6.588825 7.107273 8.299320 6.631927 5.513514 30 C 7.537652 8.026588 9.413858 7.669591 6.301485 31 C 8.921571 9.364588 10.722449 8.981601 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642581 34 H 2.721695 1.089874 2.897556 4.203640 3.033778 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685731 3.766533 3.750311 39 H 3.735348 3.917146 2.133605 3.577870 4.908518 40 H 5.159344 5.044444 3.426075 5.645403 6.479984 41 H 5.604232 5.735565 3.423560 5.339520 6.999165 42 H 4.942068 2.860788 3.752212 6.229838 5.529020 43 H 4.948849 5.364155 7.159070 5.825738 3.494276 44 H 6.457700 4.456991 4.797619 7.243174 7.037810 45 H 6.334162 6.888480 8.583718 6.863473 4.839121 46 H 4.581195 5.216600 6.173976 4.623347 3.728219 47 H 8.291628 8.766150 10.410432 8.612448 6.866412 48 H 7.060601 7.544497 8.550629 6.972552 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402351 4.185105 6.870471 4.129385 4.804883 22 C 6.652446 7.247171 1.368380 8.008084 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745840 1.475048 9.258362 9.117000 25 C 4.534504 4.153214 7.384876 5.130990 4.785575 26 C 9.126024 9.106636 2.508039 10.487485 10.473716 27 C 8.099629 7.516350 2.484433 9.395699 8.888632 28 C 10.322057 10.101081 3.778905 11.674914 11.479504 29 C 9.423142 8.687903 3.763852 10.700847 10.047469 30 C 10.454448 9.913562 4.266656 11.771165 11.286220 31 C 11.808453 11.139271 5.704570 13.109711 12.500544 32 H 2.766012 3.846960 4.314984 3.986055 4.811902 33 H 4.123140 4.470986 3.660367 5.449164 5.722577 34 H 2.941983 4.210032 4.681550 4.229803 5.209820 35 H 4.551001 3.774217 4.071747 5.567072 4.933133 36 H 3.380583 2.959062 5.335419 4.155643 3.803338 37 H 4.574048 4.589828 4.289927 5.531755 5.540670 38 H 3.962583 2.851110 4.918156 5.012434 4.165156 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335830 4.693597 7.095681 3.997777 5.204834 43 H 7.568032 8.282262 2.213722 8.915174 9.545096 44 H 5.408744 4.672487 8.125407 5.877652 5.188101 45 H 9.249412 9.498266 2.735433 10.614257 10.840252 46 H 7.331032 6.551328 2.673530 8.582156 7.912591 47 H 11.258035 11.134456 4.655150 12.619843 12.511576 48 H 9.762352 8.771811 4.633909 10.984354 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756487 8.826322 0.000000 24 C 7.935188 2.536642 9.768461 0.000000 25 C 2.091578 7.702567 5.217709 8.163424 0.000000 26 C 9.018949 3.022461 11.072258 1.401382 9.328782 27 C 8.101152 3.766795 9.714270 1.400870 7.981342 28 C 10.095397 4.404269 12.175056 2.421977 10.203091 29 C 9.282044 4.948108 10.949107 2.422059 8.982891 30 C 10.213340 5.202952 12.118633 2.791746 10.045087 31 C 11.475744 6.616686 13.395648 4.229677 11.164123 32 H 4.769704 4.230427 4.838900 5.697232 5.924831 33 H 3.245652 3.817519 6.102002 4.693266 3.888716 34 H 2.642699 4.445462 5.187964 5.972844 4.134719 35 H 6.321395 4.870231 5.693608 4.863813 6.510947 36 H 5.984403 5.798427 4.302190 6.375507 6.461837 37 H 6.875091 4.677663 5.930527 5.330739 7.535812 38 H 3.770805 5.622410 5.056710 5.623465 3.250876 39 H 4.680248 7.217223 3.372224 7.354260 4.237613 40 H 4.581650 8.524824 2.163075 9.987068 5.829763 41 H 5.641576 9.388892 2.141564 9.781130 5.299662 42 H 1.081186 6.862533 4.882255 8.274461 3.152496 43 H 7.558053 1.079927 9.796976 2.941674 8.488651 44 H 3.135929 8.551839 5.751158 8.775396 1.080509 45 H 9.163365 2.726808 11.317340 2.162018 9.695096 46 H 7.455898 4.031229 8.803512 2.146726 7.219720 47 H 10.969765 5.068014 13.169675 3.406306 11.139780 48 H 9.611321 5.890364 11.100872 3.406729 9.087211 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805467 6.152683 8.075679 7.531704 8.391816 33 H 5.793266 4.972726 6.892843 6.217082 7.073951 34 H 7.003615 6.440625 8.236078 7.761933 8.569098 35 H 6.184232 4.662848 7.124717 5.846227 6.978724 36 H 7.651230 6.349723 8.708955 7.585309 8.679105 37 H 6.461403 5.534602 7.555055 6.775361 7.690686 38 H 6.962320 5.267859 7.825230 6.357885 7.561298 39 H 8.745057 6.945651 9.631573 8.025274 9.311011 40 H 11.157981 10.231110 12.393774 11.563094 12.578297 41 H 11.162394 9.422330 12.094469 10.502115 11.793590 42 H 9.288468 8.601750 10.444516 9.837320 10.692747 43 H 2.915977 4.304286 4.246652 5.302439 5.276821 44 H 9.947476 8.449326 10.720978 9.341939 10.443052 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399612 3.328942 0.000000 34 H 9.947809 2.561956 1.782522 0.000000 35 H 8.227304 3.061646 4.270107 4.699878 0.000000 36 H 9.963697 2.502274 4.748160 4.521658 1.777465 37 H 9.003285 2.488041 4.909277 4.831444 1.774747 38 H 8.741815 4.038729 2.568323 3.507204 3.450933 39 H 10.468003 4.301448 4.513823 4.670691 3.444673 40 H 13.943337 4.520775 6.127508 4.696194 6.453141 41 H 12.943788 5.786140 6.577152 6.217228 5.484375 42 H 12.001840 4.678405 3.636344 2.534593 6.707241 43 H 6.618870 5.166484 4.632381 5.207301 5.932830 44 H 11.473990 6.864977 4.778355 5.186518 7.124875 45 H 4.587330 6.825714 5.997490 7.007482 6.639653 46 H 4.600625 5.592875 4.469357 5.940860 3.822467 47 H 2.674411 8.950988 7.787411 9.076057 8.139437 48 H 2.673186 8.068167 6.702862 8.301866 6.074587 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096284 4.633120 2.389498 0.000000 40 H 4.974713 6.200473 5.988231 4.955803 0.000000 41 H 4.460774 6.230384 4.724363 2.501723 4.297704 42 H 6.205032 6.991428 4.582135 5.346077 4.212819 43 H 6.842648 5.654769 6.600752 8.272182 9.365792 44 H 7.148667 8.296918 3.767895 4.598416 6.605088 45 H 7.950919 6.661149 7.482251 9.248849 11.196940 46 H 5.533725 4.945335 4.346724 5.923820 9.469191 47 H 9.689202 8.460567 8.859434 10.691154 13.301585 48 H 7.840841 7.199089 6.450503 8.003921 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127696 0.000000 43 H 10.431288 7.513832 0.000000 44 H 5.502438 4.168940 9.341234 0.000000 45 H 11.600562 9.311147 2.266872 10.393096 0.000000 46 H 8.400484 8.023823 4.774198 7.656079 4.295454 47 H 13.147588 11.272099 4.702546 11.668171 2.461195 48 H 10.446483 10.257076 6.322326 9.331778 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303251354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2336 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2402 727. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000810 -0.000003333 -0.000001991 2 9 0.000000544 -0.000002447 -0.000000103 3 9 -0.000000283 0.000001281 0.000000675 4 8 -0.000000328 0.000001471 0.000000699 5 7 0.000000052 -0.000001176 0.000003006 6 7 0.000000235 -0.000000201 -0.000001561 7 7 -0.000000176 0.000000360 0.000003954 8 7 -0.000000003 -0.000001222 0.000005366 9 7 -0.000000473 0.000002767 -0.000001167 10 6 -0.000000019 0.000000032 0.000000248 11 6 0.000000194 -0.000000420 -0.000001555 12 6 0.000000209 -0.000001432 0.000001465 13 6 -0.000000054 0.000000389 0.000000399 14 6 -0.000000041 0.000001033 -0.000002732 15 6 0.000000262 -0.000001003 -0.000001610 16 6 0.000000114 -0.000000862 0.000000216 17 6 -0.000000491 0.000001922 0.000000611 18 6 0.000000407 -0.000001229 -0.000001721 19 6 0.000000086 -0.000000611 0.000000226 20 6 -0.000000534 0.000002256 0.000000813 21 6 0.000000061 -0.000001967 0.000003990 22 6 0.000000662 -0.000002593 -0.000001993 23 6 -0.000000226 0.000000989 0.000000556 24 6 0.000000128 -0.000000331 -0.000001609 25 6 -0.000000395 -0.000000095 0.000005208 26 6 0.000000313 -0.000001099 -0.000002034 27 6 -0.000000206 0.000001280 -0.000001043 28 6 0.000000188 -0.000000320 -0.000001930 29 6 -0.000000356 0.000002089 -0.000000952 30 6 -0.000000108 0.000001299 -0.000001411 31 6 -0.000000471 0.000002050 -0.000001199 32 1 0.000000393 -0.000001443 -0.000001897 33 1 0.000000198 -0.000001416 0.000001581 34 1 0.000000465 -0.000002602 0.000001057 35 1 -0.000000268 0.000002006 -0.000002397 36 1 -0.000000152 0.000001482 -0.000002681 37 1 0.000000108 0.000000663 -0.000004016 38 1 -0.000000432 0.000001541 0.000001903 39 1 -0.000000658 0.000002902 0.000000845 40 1 0.000000334 -0.000001599 0.000000102 41 1 -0.000000780 0.000003484 0.000001033 42 1 0.000000429 -0.000003154 0.000003484 43 1 0.000000890 -0.000003716 -0.000002078 44 1 -0.000000598 0.000001021 0.000006241 45 1 0.000000653 -0.000002361 -0.000002441 46 1 -0.000000349 0.000001934 -0.000000781 47 1 0.000000338 -0.000000969 -0.000002212 48 1 -0.000000671 0.000003351 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000042 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -3.18D-11 DEPred=-1.33D-12 R= 2.40D+01 Trust test= 2.40D+01 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.54409546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 -0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 -0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 -0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 0.00000 0.00000 2.10575 A73 2.07700 0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 -0.00000 0.00000 0.00000 0.00000 3.12664 D5 -2.90048 0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30043 -0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02897 -0.00000 0.00000 -0.00001 -0.00001 3.02896 D9 0.01399 -0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01983 -0.00000 0.00000 -0.00000 -0.00000 -1.01983 D11 1.05757 -0.00000 0.00000 -0.00000 -0.00000 1.05757 D12 3.12688 0.00000 0.00000 -0.00000 -0.00000 3.12688 D13 1.96657 -0.00000 0.00000 -0.00001 -0.00001 1.96656 D14 -2.23921 -0.00000 0.00000 -0.00001 -0.00001 -2.23922 D15 -0.16990 0.00000 0.00000 -0.00001 -0.00001 -0.16991 D16 -0.01981 0.00000 0.00000 -0.00000 -0.00000 -0.01981 D17 3.12901 0.00000 0.00000 0.00000 0.00000 3.12901 D18 -3.01908 0.00000 0.00000 0.00001 0.00001 -3.01907 D19 0.12973 0.00000 0.00000 0.00001 0.00001 0.12974 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D22 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13490 0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 -0.00405 0.00000 0.00000 0.00001 0.00001 -0.00404 D25 3.13233 0.00000 0.00000 -0.00000 -0.00000 3.13233 D26 0.01599 0.00000 0.00000 0.00001 0.00001 0.01599 D27 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D28 -0.00732 -0.00000 0.00000 -0.00001 -0.00001 -0.00733 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92924 -0.00000 0.00000 -0.00000 -0.00000 -0.92925 D31 1.22419 -0.00000 0.00000 -0.00000 -0.00000 1.22418 D32 -3.00950 -0.00000 0.00000 -0.00000 -0.00000 -3.00951 D33 -2.99533 -0.00000 0.00000 -0.00000 -0.00000 -2.99533 D34 -0.84190 -0.00000 0.00000 -0.00000 -0.00000 -0.84190 D35 1.20759 -0.00000 0.00000 -0.00000 -0.00000 1.20759 D36 1.16470 0.00000 0.00000 -0.00000 -0.00000 1.16470 D37 -2.96506 0.00000 0.00000 -0.00000 -0.00000 -2.96506 D38 -0.91556 0.00000 0.00000 -0.00000 -0.00000 -0.91556 D39 1.29046 0.00000 0.00000 0.00000 0.00000 1.29046 D40 -0.78996 0.00000 0.00000 0.00000 0.00000 -0.78996 D41 -2.90126 -0.00000 0.00000 0.00000 0.00000 -2.90126 D42 -2.94496 0.00000 0.00000 0.00000 0.00000 -2.94496 D43 1.25780 0.00000 0.00000 0.00000 0.00000 1.25780 D44 -0.85350 0.00000 0.00000 0.00000 0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 0.00000 0.00000 -0.83213 D46 -2.91256 0.00000 0.00000 0.00000 0.00000 -2.91255 D47 1.25933 -0.00000 0.00000 0.00000 0.00000 1.25933 D48 -3.04281 0.00000 0.00000 -0.00000 -0.00000 -3.04282 D49 0.09997 0.00000 0.00000 -0.00000 -0.00000 0.09997 D50 1.18203 -0.00000 0.00000 -0.00000 -0.00000 1.18202 D51 -1.95837 -0.00000 0.00000 -0.00000 -0.00000 -1.95838 D52 -0.93679 -0.00000 0.00000 -0.00000 -0.00000 -0.93679 D53 2.20599 -0.00000 0.00000 -0.00000 -0.00000 2.20599 D54 1.10601 -0.00000 0.00000 -0.00000 -0.00000 1.10601 D55 -0.99515 -0.00000 0.00000 -0.00000 -0.00000 -0.99515 D56 -3.08743 -0.00000 0.00000 -0.00000 -0.00000 -3.08743 D57 -1.06322 0.00000 0.00000 -0.00000 -0.00000 -1.06322 D58 3.11881 0.00000 0.00000 -0.00000 -0.00000 3.11880 D59 1.02653 0.00000 0.00000 -0.00000 -0.00000 1.02653 D60 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D61 1.05303 -0.00000 0.00000 -0.00000 -0.00000 1.05303 D62 -1.03924 -0.00000 0.00000 -0.00000 -0.00000 -1.03924 D63 1.86190 -0.00000 0.00000 -0.00000 -0.00000 1.86190 D64 -1.28313 -0.00000 0.00000 -0.00000 -0.00000 -1.28313 D65 -2.25655 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0.00000 0.00000 0.00000 3.13407 D84 -0.00699 0.00000 0.00000 0.00000 0.00000 -0.00699 D85 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12667 0.00000 0.00000 -0.00000 -0.00000 -3.12667 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95729 -0.00000 0.00000 -0.00006 -0.00006 -2.95735 D90 0.18437 -0.00000 0.00000 -0.00006 -0.00006 0.18431 D91 0.19243 -0.00000 0.00000 -0.00006 -0.00006 0.19237 D92 -2.94910 -0.00000 0.00000 -0.00006 -0.00006 -2.94916 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 0.00000 -0.00001 -0.00001 0.02102 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 -0.00001 -0.00001 -3.12064 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00349 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01064 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13413 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.951384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550219 2.613102 2 9 0 -3.555637 -0.925075 1.740152 3 9 0 -6.938565 -0.986885 -1.491879 4 8 0 -0.783423 0.307295 -1.221394 5 7 0 -2.204363 2.004695 0.784798 6 7 0 1.569347 -1.036722 0.238603 7 7 0 -1.995108 2.742743 -0.324919 8 7 0 -3.830440 3.466159 0.764863 9 7 0 8.697233 0.779547 -1.731511 10 6 0 -1.506736 -0.179286 -0.116400 11 6 0 -0.867490 -1.537578 0.291254 12 6 0 -1.388225 0.834168 1.047356 13 6 0 -2.976243 -0.397446 -0.489807 14 6 0 -0.783592 -2.491023 -0.903371 15 6 0 0.498884 -1.349173 0.899711 16 6 0 -3.934661 -0.764749 0.452943 17 6 0 -3.420152 -0.237115 -1.803062 18 6 0 2.669326 -0.932463 1.066498 19 6 0 -5.270031 -0.968944 0.152483 20 6 0 -4.751854 -0.432966 -2.158331 21 6 0 -3.307316 2.438452 1.413077 22 6 0 2.416519 -1.173442 2.389556 23 6 0 -5.651661 -0.795617 -1.169328 24 6 0 3.974136 -0.574153 0.479257 25 6 0 -2.994033 3.608047 -0.292384 26 6 0 5.158272 -0.666187 1.223047 27 6 0 4.034642 -0.132382 -0.848754 28 6 0 6.375581 -0.316878 0.660481 29 6 0 5.247491 0.217936 -1.422724 30 6 0 6.421313 0.127348 -0.666635 31 6 0 7.682004 0.488597 -1.256383 32 1 0 -1.519269 -1.969136 1.058034 33 1 0 -0.343977 1.144542 1.132557 34 1 0 -1.719498 0.407354 1.993883 35 1 0 -0.125530 -2.073255 -1.665994 36 1 0 -1.773743 -2.651095 -1.336031 37 1 0 -0.383471 -3.455168 -0.582706 38 1 0 -1.026869 1.242037 -1.341390 39 1 0 -2.694947 0.040130 -2.559027 40 1 0 -5.980305 -1.249805 0.919834 41 1 0 -5.093312 -0.309521 -3.178869 42 1 0 -3.675447 1.985343 2.323096 43 1 0 3.095855 -1.143146 3.228500 44 1 0 -3.115526 4.364838 -1.053967 45 1 0 5.135478 -1.024371 2.246434 46 1 0 3.117862 -0.065295 -1.422397 47 1 0 7.289714 -0.391303 1.238485 48 1 0 5.291207 0.561982 -2.449962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445412 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531025 4.239653 6.295541 0.000000 5 N 4.975605 3.364847 6.045285 2.987481 0.000000 6 N 2.561240 5.341589 8.682258 3.077904 4.877441 7 N 5.885743 4.489171 6.301562 2.864132 1.349064 8 N 7.045232 4.506622 5.880725 4.817464 2.186414 9 N 9.345178 12.848775 15.737086 9.506108 11.255114 10 C 3.802550 2.863736 5.661177 1.407464 2.463456 11 C 2.834409 3.114578 6.351438 2.387200 3.818182 12 C 3.569850 2.876209 6.369476 2.406367 1.450914 13 C 4.990260 2.363643 4.129355 2.416680 2.826782 14 C 3.953187 4.138193 6.363369 2.816331 5.007992 15 C 1.744520 4.162372 7.820908 2.981154 4.309197 16 C 5.225497 1.351396 3.585403 3.725988 3.282359 17 C 6.219729 3.611927 3.610847 2.754462 3.633301 18 C 2.534988 6.261312 9.942827 4.323531 5.697288 19 C 6.536942 2.337042 2.342702 4.862713 4.317484 20 C 7.373946 4.107466 2.352166 4.144187 4.592811 21 C 5.820451 3.388503 5.775610 4.225199 1.341412 22 C 1.715252 6.012492 10.130051 5.046897 5.833382 23 C 7.480776 3.588197 1.340426 4.991880 4.852239 24 C 3.981017 7.642675 11.096971 5.128696 6.702063 25 C 7.009174 4.999580 6.173452 4.079807 2.086778 26 C 4.698377 8.733076 12.401900 6.498207 7.844365 27 C 4.972931 8.058730 11.025201 4.852414 6.794172 28 C 6.073655 10.008231 13.503631 7.428484 8.889353 29 C 6.290339 9.423658 12.245666 6.034935 7.974697 30 C 6.755902 10.316964 13.431637 7.228303 8.946138 31 C 8.189585 11.715898 14.696718 8.467440 10.208096 32 H 2.789338 2.387917 6.069237 3.304451 4.041701 33 H 3.266260 3.868753 7.410751 2.536766 2.078903 34 H 3.217811 2.282795 6.429082 3.350262 2.061184 35 H 4.400583 4.968479 6.901301 2.509484 5.192072 36 H 4.818518 3.951860 5.428560 3.121850 5.134173 37 H 3.891700 4.675433 7.063163 3.837187 5.915726 38 H 5.159557 4.537283 6.319722 0.973349 2.547315 39 H 6.419040 4.489471 4.494647 2.348311 3.909137 40 H 6.954445 2.580191 2.608400 5.832410 4.986757 41 H 8.326223 5.190388 2.590312 4.773607 5.423309 42 H 5.678131 2.970641 5.834047 4.872685 2.128573 43 H 2.451376 6.819463 11.090355 6.078991 6.631206 44 H 7.964969 5.998664 6.591534 4.682990 3.127547 45 H 4.424011 8.706415 12.639576 6.988029 8.073715 46 H 4.904941 7.434819 10.098805 3.924188 6.122307 47 H 6.774501 10.870061 14.500122 8.468446 9.802252 48 H 7.116497 9.901265 12.364636 6.202852 8.290275 6 7 8 9 10 6 N 0.000000 7 N 5.225633 0.000000 8 N 7.050574 2.253753 0.000000 9 N 7.614916 10.961697 13.053443 0.000000 10 C 3.213021 2.969889 4.411973 10.375400 0.000000 11 C 2.488334 4.469042 5.834447 10.047118 1.555562 12 C 3.591871 2.427778 3.601611 10.461431 1.547727 13 C 4.647757 3.294025 4.151060 11.798186 1.531822 14 C 2.992560 5.403210 6.895963 10.063225 2.546838 15 C 1.296372 4.946058 6.476778 8.869482 2.534487 16 C 5.514890 4.082822 4.243671 12.912066 2.561590 17 C 5.450033 3.618730 4.525132 12.160170 2.551340 18 C 1.380665 6.099190 7.854033 6.862616 4.405226 19 C 6.840255 4.972892 4.702932 14.201800 3.854640 20 C 6.787296 4.587611 4.959562 13.510378 3.842477 21 C 6.102300 2.198890 1.322884 12.519968 3.526180 22 C 2.315814 6.493638 7.949216 7.761748 4.760261 23 C 7.360934 5.157848 5.022019 14.446036 4.320756 24 C 2.460670 6.876072 8.793014 5.387731 5.527267 25 C 6.533013 1.321992 1.355537 12.114339 4.072704 26 C 3.739894 8.073899 9.903695 4.831543 6.815681 27 C 2.842157 6.700644 8.798454 4.832249 5.589759 28 C 4.878119 8.966646 10.885088 3.509108 7.921704 29 C 4.226455 7.748230 9.886624 3.508771 6.890853 30 C 5.071104 8.820046 10.876365 2.595985 7.953034 31 C 6.475041 9.979744 12.061828 1.158054 9.283241 32 H 3.328725 4.933638 5.913536 10.941377 2.140798 33 H 3.036095 2.721161 4.204823 9.491027 2.159728 34 H 3.997857 3.302552 3.914443 11.069118 2.200615 35 H 2.752181 5.337382 7.093698 9.272752 2.809998 36 H 4.032608 5.492253 6.787089 11.025745 2.769230 37 H 3.215109 6.409206 7.848714 10.085224 3.494362 38 H 3.798612 2.054949 4.152473 9.742908 1.936758 39 H 5.212537 3.575629 4.906655 11.446104 2.725145 40 H 7.583319 5.776820 5.185196 15.052509 4.715147 41 H 7.523228 5.201943 5.603894 13.908992 4.717967 42 H 6.402019 3.226326 2.155210 13.075818 3.916640 43 H 3.358726 7.324263 8.676910 7.724888 5.770721 44 H 7.266059 2.101914 2.151016 12.363441 4.910835 45 H 4.092534 8.464529 10.136449 5.635980 7.100433 46 H 2.469917 5.935655 8.095319 5.651433 4.806821 47 H 5.842853 9.923427 11.779736 3.488965 8.902707 48 H 4.861736 7.896956 10.098208 3.487767 7.225442 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889629 3.861743 2.489914 0.000000 16 C 3.167167 3.064996 1.393648 3.840423 4.494161 17 C 3.548724 3.660773 1.395492 3.583433 4.888813 18 C 3.671000 4.425502 5.880543 4.269910 2.216367 19 C 4.441280 4.372691 2.449614 4.853832 5.829520 20 C 4.723231 4.816229 2.436807 4.643019 6.145023 21 C 4.797922 2.527923 3.431165 6.002902 5.394146 22 C 3.914101 4.506448 6.162369 4.777039 2.434717 23 C 5.056886 5.074128 2.788933 5.161708 6.512799 24 C 4.940129 5.573241 7.019835 5.312441 3.585361 25 C 5.598239 3.473893 4.010395 6.515981 6.180258 26 C 6.159332 6.718522 8.317237 6.569431 4.720265 27 C 5.225428 5.825542 7.025071 5.364844 4.127868 28 C 7.354490 7.858197 9.422647 7.643710 5.971468 29 C 6.588820 7.107303 8.299328 6.631904 5.513511 30 C 7.537652 8.026596 9.413860 7.669587 6.301485 31 C 8.921570 9.364597 10.722451 8.981596 7.721615 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859306 1.092724 3.455231 4.189940 2.642583 34 H 2.721695 1.089875 2.897556 4.203640 3.033779 35 H 2.160619 4.172502 3.509746 1.090490 2.738071 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722375 38 H 3.227567 2.450110 2.685732 3.766534 3.750310 39 H 3.735353 3.917143 2.133605 3.577878 4.908522 40 H 5.159341 5.044443 3.426075 5.645398 6.479982 41 H 5.604235 5.735562 3.423560 5.339526 6.999168 42 H 4.942062 2.860788 3.752199 6.229829 5.529020 43 H 4.948848 5.364152 7.159068 5.825739 3.494276 44 H 6.457693 4.456990 4.797606 7.243164 7.037808 45 H 6.334173 6.888443 8.583710 6.863507 4.839128 46 H 4.581184 5.216659 6.173991 4.623298 3.728213 47 H 8.291633 8.766124 10.410424 8.612470 6.866415 48 H 7.060593 7.544543 8.550640 6.972515 6.151356 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.634548 6.767542 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402340 4.185086 6.870476 4.129370 4.804861 22 C 6.652443 7.247171 1.368381 8.008081 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745842 1.475048 9.258362 9.117001 25 C 4.534494 4.153191 7.384879 5.130977 4.785549 26 C 9.126018 9.106634 2.508039 10.487481 10.473715 27 C 8.099636 7.516357 2.484433 9.395704 8.888636 28 C 10.322052 10.101079 3.778905 11.674910 11.479503 29 C 9.423149 8.687909 3.763852 10.700852 10.047472 30 C 10.454449 9.913563 4.266657 11.771166 11.286221 31 C 11.808454 11.139272 5.704571 13.109711 12.500545 32 H 2.766009 3.846963 4.314984 3.986054 4.811905 33 H 4.123140 4.470983 3.660370 5.449163 5.722575 34 H 2.941984 4.210031 4.681552 4.229803 5.209818 35 H 4.550996 3.774219 4.071749 5.567069 4.933135 36 H 3.380577 2.959067 5.335420 4.155639 3.803343 37 H 4.574044 4.589832 4.289927 5.531752 5.540674 38 H 3.962585 2.851111 4.918153 5.012436 4.165158 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335816 4.693579 7.095687 3.997758 5.204811 43 H 7.568029 8.282261 2.213722 8.915171 9.545095 44 H 5.408736 4.672463 8.125410 5.877639 5.188074 45 H 9.249402 9.498262 2.735435 10.614251 10.840251 46 H 7.331045 6.551340 2.673530 8.582166 7.912598 47 H 11.258026 11.134452 4.655150 12.619836 12.511573 48 H 9.762363 8.771819 4.633909 10.984362 10.096438 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756467 8.826321 0.000000 24 C 7.935197 2.536643 9.768462 0.000000 25 C 2.091578 7.702566 5.217688 8.163431 0.000000 26 C 9.018929 3.022459 11.072256 1.401382 9.328756 27 C 8.101199 3.766800 9.714274 1.400870 7.981393 28 C 10.095383 4.404268 12.175054 2.421977 10.203072 29 C 9.282090 4.948113 10.949110 2.422060 8.982942 30 C 10.213356 5.202954 12.118634 2.791747 10.045103 31 C 11.475762 6.616689 13.395649 4.229677 11.164141 32 H 4.769697 4.230427 4.838900 5.697232 5.924824 33 H 3.245655 3.817517 6.102000 4.693273 3.888717 34 H 2.642700 4.445459 5.187962 5.972848 4.134719 35 H 6.321388 4.870233 5.693607 4.863813 6.510938 36 H 5.984391 5.798428 4.302190 6.375506 6.461824 37 H 6.875084 4.677666 5.930528 5.330736 7.535803 38 H 3.770801 5.622403 5.056712 5.623464 3.250869 39 H 4.680230 7.217224 3.372223 7.354263 4.237588 40 H 4.581637 8.524821 2.163075 9.987067 5.829753 41 H 5.641552 9.388892 2.141564 9.781132 5.299632 42 H 1.081186 6.862535 4.882232 8.274472 3.152496 43 H 7.558056 1.079927 9.796975 2.941677 8.488651 44 H 3.135929 8.551837 5.751137 8.775404 1.080509 45 H 9.163318 2.726801 11.317338 2.162019 9.695043 46 H 7.455976 4.031236 8.803519 2.146726 7.219809 47 H 10.969733 5.068011 13.169671 3.406306 11.139741 48 H 9.611390 5.890370 11.100877 3.406729 9.087291 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805472 6.152677 8.075683 7.531699 8.391816 33 H 5.793243 4.972769 6.892827 6.217120 7.073961 34 H 7.003598 6.440654 8.236066 7.761960 8.569105 35 H 6.184251 4.662821 7.124731 5.846204 6.978720 36 H 7.651246 6.349701 8.708968 7.585288 8.679101 37 H 6.461429 5.534565 7.555075 6.775327 7.690679 38 H 6.962300 5.267885 7.825214 6.357908 7.561300 39 H 8.745056 6.945658 9.631572 8.025281 9.311013 40 H 11.157976 10.231115 12.393770 11.563099 12.578298 41 H 11.162395 9.422333 12.094469 10.502118 11.793591 42 H 9.288450 8.601795 10.444505 9.837364 10.692765 43 H 2.915971 4.304296 4.246650 5.302449 5.276826 44 H 9.947449 8.449379 10.720957 9.341993 10.443068 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399623 3.328943 0.000000 34 H 9.947817 2.561955 1.782523 0.000000 35 H 8.227299 3.061646 4.270109 4.699878 0.000000 36 H 9.963692 2.502274 4.748160 4.521657 1.777465 37 H 9.003277 2.488042 4.909279 4.831444 1.774747 38 H 8.741817 4.038728 2.568319 3.507204 3.450934 39 H 10.468005 4.301453 4.513821 4.670690 3.444679 40 H 13.943337 4.520772 6.127508 4.696194 6.453136 41 H 12.943788 5.786144 6.577149 6.217226 5.484379 42 H 12.001859 4.678397 3.636348 2.534595 6.707233 43 H 6.618875 5.166484 4.632379 5.207298 5.932832 44 H 11.474009 6.864970 4.778355 5.186518 7.124865 45 H 4.587329 6.825726 5.997443 7.007447 6.639688 46 H 4.600625 5.592865 4.469433 5.940911 3.822412 47 H 2.674412 8.950995 7.787379 9.076033 8.139460 48 H 2.673186 8.068158 6.702918 8.301906 6.074548 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964130 4.801385 0.000000 39 H 3.096293 4.633128 2.389499 0.000000 40 H 4.974706 6.200468 5.988233 4.955803 0.000000 41 H 4.460781 6.230391 4.724365 2.501723 4.297704 42 H 6.205019 6.991420 4.582131 5.346060 4.212802 43 H 6.842649 5.654772 6.600746 8.272182 9.365789 44 H 7.148655 8.296909 3.767889 4.598390 6.605079 45 H 7.950952 6.661201 7.482219 9.248847 11.196933 46 H 5.533681 4.945265 4.346778 5.923833 9.469200 47 H 9.689224 8.460601 8.859408 10.691150 13.301578 48 H 7.840806 7.199035 6.450542 8.003930 11.903154 41 42 43 44 45 41 H 0.000000 42 H 6.127672 0.000000 43 H 10.431288 7.513836 0.000000 44 H 5.502406 4.168940 9.341235 0.000000 45 H 11.600564 9.311104 2.266853 10.393040 0.000000 46 H 8.400490 8.023895 4.774211 7.656171 4.295454 47 H 13.147588 11.272071 4.702540 11.668129 2.461193 48 H 10.446486 10.257140 6.322338 9.331864 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894091 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6308645409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 -0.000002 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3407. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3349 2823. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3407. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000770 -0.000003097 -0.000001968 2 9 0.000000395 -0.000002383 -0.000000157 3 9 -0.000000329 0.000001278 0.000000653 4 8 -0.000000422 0.000001299 0.000000691 5 7 0.000000030 -0.000001075 0.000003324 6 7 0.000000028 -0.000000331 -0.000001609 7 7 -0.000000739 -0.000000394 0.000003715 8 7 -0.000000542 -0.000001697 0.000004817 9 7 -0.000000463 0.000002707 -0.000001203 10 6 0.000000062 -0.000000040 0.000000298 11 6 0.000000145 -0.000000570 -0.000001521 12 6 0.000000172 -0.000001231 0.000001479 13 6 -0.000000197 0.000000308 0.000000300 14 6 -0.000000047 0.000000996 -0.000002784 15 6 0.000000382 -0.000001020 -0.000001746 16 6 0.000000284 -0.000000874 0.000000102 17 6 -0.000000375 0.000001954 0.000000846 18 6 0.000000171 -0.000001047 -0.000001725 19 6 0.000000186 -0.000000601 0.000000357 20 6 -0.000000451 0.000002273 0.000000763 21 6 0.000000619 -0.000001883 0.000004035 22 6 0.000000753 -0.000002828 -0.000001787 23 6 -0.000000313 0.000000957 0.000000564 24 6 0.000000241 -0.000000289 -0.000001610 25 6 0.000000084 0.000001037 0.000005870 26 6 0.000000472 -0.000001163 -0.000001944 27 6 -0.000000245 0.000001384 -0.000001178 28 6 0.000000225 -0.000000362 -0.000001884 29 6 -0.000000382 0.000002127 -0.000000947 30 6 -0.000000198 0.000001227 -0.000001381 31 6 -0.000000353 0.000002184 -0.000001201 32 1 0.000000522 -0.000001415 -0.000002001 33 1 0.000000189 -0.000001445 0.000001634 34 1 0.000000484 -0.000002568 0.000000980 35 1 -0.000000272 0.000002008 -0.000002378 36 1 -0.000000122 0.000001482 -0.000002677 37 1 0.000000112 0.000000665 -0.000004015 38 1 -0.000000449 0.000001547 0.000001863 39 1 -0.000000626 0.000002894 0.000000842 40 1 0.000000311 -0.000001597 0.000000095 41 1 -0.000000816 0.000003468 0.000001005 42 1 0.000000462 -0.000003101 0.000003435 43 1 0.000000944 -0.000003728 -0.000002102 44 1 -0.000000598 0.000001017 0.000006181 45 1 0.000000613 -0.000002408 -0.000002490 46 1 -0.000000383 0.000001957 -0.000000737 47 1 0.000000332 -0.000000997 -0.000002265 48 1 -0.000000667 0.000003377 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000080 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 4.55D-11 DEPred=-1.95D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.33447197D-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= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.793941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550204 2.613110 2 9 0 -3.555646 -0.925053 1.740158 3 9 0 -6.938564 -0.986908 -1.491882 4 8 0 -0.783426 0.307279 -1.221401 5 7 0 -2.204363 2.004700 0.784781 6 7 0 1.569345 -1.036722 0.238607 7 7 0 -1.995114 2.742736 -0.324945 8 7 0 -3.830423 3.466185 0.764856 9 7 0 8.697229 0.779555 -1.731510 10 6 0 -1.506738 -0.179291 -0.116401 11 6 0 -0.867492 -1.537580 0.291263 12 6 0 -1.388227 0.834173 1.047345 13 6 0 -2.976246 -0.397455 -0.489808 14 6 0 -0.783592 -2.491034 -0.903354 15 6 0 0.498883 -1.349168 0.899718 16 6 0 -3.934666 -0.764744 0.452946 17 6 0 -3.420150 -0.237143 -1.803066 18 6 0 2.669324 -0.932459 1.066501 19 6 0 -5.270035 -0.968944 0.152485 20 6 0 -4.751852 -0.432999 -2.158336 21 6 0 -3.307301 2.438477 1.413072 22 6 0 2.416520 -1.173430 2.389561 23 6 0 -5.651662 -0.795635 -1.169330 24 6 0 3.974134 -0.574149 0.479259 25 6 0 -2.994022 3.608061 -0.292398 26 6 0 5.158280 -0.666261 1.223024 27 6 0 4.034629 -0.132301 -0.848727 28 6 0 6.375589 -0.316949 0.660458 29 6 0 5.247478 0.218021 -1.422696 30 6 0 6.421310 0.127356 -0.666631 31 6 0 7.682000 0.488606 -1.256379 32 1 0 -1.519269 -1.969133 1.058047 33 1 0 -0.343978 1.144546 1.132546 34 1 0 -1.719501 0.407366 1.993876 35 1 0 -0.125528 -2.073273 -1.665979 36 1 0 -1.773743 -2.651110 -1.336015 37 1 0 -0.383472 -3.455176 -0.582680 38 1 0 -1.026876 1.242020 -1.341407 39 1 0 -2.694943 0.040091 -2.559032 40 1 0 -5.980311 -1.249794 0.919838 41 1 0 -5.093308 -0.309568 -3.178877 42 1 0 -3.675426 1.985379 2.323099 43 1 0 3.095858 -1.143125 3.228503 44 1 0 -3.115515 4.364847 -1.053985 45 1 0 5.135493 -1.024511 2.246387 46 1 0 3.117841 -0.065156 -1.422350 47 1 0 7.289730 -0.391434 1.238441 48 1 0 5.291186 0.562128 -2.449913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445422 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531027 4.239655 6.295538 0.000000 5 N 4.975608 3.364842 6.045294 2.987484 0.000000 6 N 2.561240 5.341597 8.682257 3.077904 4.877440 7 N 5.885747 4.489163 6.301562 2.864135 1.349064 8 N 7.045232 4.506627 5.880769 4.817477 2.186414 9 N 9.345177 12.848779 15.737085 9.506108 11.255106 10 C 3.802552 2.863738 5.661177 1.407464 2.463458 11 C 2.834410 3.114588 6.351438 2.387200 3.818184 12 C 3.569853 2.876208 6.369479 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826788 14 C 3.953186 4.138204 6.363367 2.816329 5.007995 15 C 1.744521 4.162381 7.820908 2.981154 4.309197 16 C 5.225502 1.351396 3.585403 3.725987 3.282360 17 C 6.219728 3.611927 3.610847 2.754459 3.633311 18 C 2.534987 6.261320 9.942827 4.323532 5.697288 19 C 6.536947 2.337041 2.342702 4.862711 4.317488 20 C 7.373945 4.107466 2.352166 4.144184 4.592822 21 C 5.820450 3.388509 5.775647 4.225209 1.341412 22 C 1.715253 6.012502 10.130054 5.046900 5.833386 23 C 7.480778 3.588196 1.340426 4.991878 4.852247 24 C 3.981017 7.642682 11.096970 5.128698 6.702061 25 C 7.009176 4.999582 6.173485 4.079820 2.086778 26 C 4.698377 8.733092 12.401901 6.498220 7.844399 27 C 4.972929 8.058725 11.025197 4.852399 6.794125 28 C 6.073654 10.008245 13.503632 7.428496 8.889380 29 C 6.290336 9.423654 12.245663 6.034923 7.974654 30 C 6.755900 10.316969 13.431637 7.228303 8.946130 31 C 8.189583 11.715902 14.696718 8.467441 10.208087 32 H 2.789338 2.387930 6.069239 3.304451 4.041704 33 H 3.266260 3.868752 7.410754 2.536769 2.078903 34 H 3.217816 2.282792 6.429084 3.350262 2.061183 35 H 4.400581 4.968489 6.901301 2.509484 5.192075 36 H 4.818518 3.951872 5.428558 3.121847 5.134177 37 H 3.891699 4.675446 7.063160 3.837187 5.915729 38 H 5.159562 4.537281 6.319716 0.973349 2.547318 39 H 6.419035 4.489470 4.494648 2.348307 3.909148 40 H 6.954452 2.580190 2.608400 5.832409 4.986758 41 H 8.326221 5.190388 2.590311 4.773603 5.423322 42 H 5.678129 2.970654 5.834092 4.872695 2.128573 43 H 2.451378 6.819475 11.090359 6.078993 6.631208 44 H 7.964972 5.998666 6.591566 4.683003 3.127547 45 H 4.424012 8.706437 12.639578 6.988049 8.073778 46 H 4.904937 7.434804 10.098799 3.924152 6.122220 47 H 6.774502 10.870081 14.500125 8.468464 9.802299 48 H 7.116493 9.901254 12.364632 6.202830 8.290205 6 7 8 9 10 6 N 0.000000 7 N 5.225635 0.000000 8 N 7.050574 2.253753 0.000000 9 N 7.614917 10.961693 13.053424 0.000000 10 C 3.213021 2.969890 4.411986 10.375399 0.000000 11 C 2.488334 4.469043 5.834459 10.047120 1.555562 12 C 3.591870 2.427778 3.601612 10.461426 1.547728 13 C 4.647757 3.294025 4.151086 11.798186 1.531823 14 C 2.992559 5.403211 6.895981 10.063229 2.546839 15 C 1.296372 4.946059 6.476782 8.869482 2.534487 16 C 5.514893 4.082817 4.243691 12.912068 2.561591 17 C 5.450029 3.618736 4.525172 12.160168 2.551339 18 C 1.380664 6.099194 7.854029 6.862616 4.405226 19 C 6.840258 4.972888 4.702961 14.201801 3.854641 20 C 6.787293 4.587616 4.959608 13.510376 3.842477 21 C 6.102298 2.198889 1.322885 12.519950 3.526192 22 C 2.315815 6.493645 7.949213 7.761745 4.760264 23 C 7.360934 5.157848 5.022061 14.446035 4.320756 24 C 2.460670 6.876074 8.793006 5.387731 5.527267 25 C 6.533015 1.321992 1.355537 12.114324 4.072717 26 C 3.739889 8.073940 9.903726 4.831544 6.815692 27 C 2.842165 6.700596 8.798397 4.832249 5.589746 28 C 4.878116 8.966681 10.885112 3.509109 7.921713 29 C 4.226460 7.748185 9.886568 3.508771 6.890841 30 C 5.071105 8.820043 10.876349 2.595985 7.953033 31 C 6.475042 9.979740 12.061809 1.158054 9.283240 32 H 3.328725 4.933640 5.913549 10.941378 2.140798 33 H 3.036093 2.721166 4.204819 9.491020 2.159728 34 H 3.997858 3.302551 3.914441 11.069115 2.200615 35 H 2.752178 5.337384 7.093715 9.272754 2.809999 36 H 4.032607 5.492253 6.787111 11.025748 2.769230 37 H 3.215109 6.409207 7.848730 10.085231 3.494362 38 H 3.798614 2.054952 4.152484 9.742909 1.936758 39 H 5.212529 3.575639 4.906695 11.446099 2.725143 40 H 7.583322 5.776814 5.185219 15.052511 4.715148 41 H 7.523223 5.201951 5.603946 13.908989 4.717967 42 H 6.402017 3.226325 2.155210 13.075797 3.916653 43 H 3.358726 7.324268 8.676904 7.724880 5.770723 44 H 7.266061 2.101914 2.151016 12.363425 4.910847 45 H 4.092523 8.464600 10.136514 5.635981 7.100450 46 H 2.469931 5.935559 8.095221 5.651433 4.806793 47 H 5.842848 9.923484 11.779784 3.488965 8.902722 48 H 4.861745 7.896879 10.098120 3.487766 7.225423 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902283 3.059710 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167171 3.064996 1.393648 3.840429 4.494164 17 C 3.548720 3.660775 1.395492 3.583426 4.888810 18 C 3.670999 4.425503 5.880543 4.269908 2.216366 19 C 4.441283 4.372692 2.449614 4.853836 5.829523 20 C 4.723228 4.816232 2.436807 4.643013 6.145020 21 C 4.797932 2.527923 3.431189 6.002917 5.394147 22 C 3.914102 4.506452 6.162372 4.777038 2.434717 23 C 5.056886 5.074131 2.788933 5.161707 6.512800 24 C 4.940130 5.573240 7.019835 5.312441 3.585361 25 C 5.598250 3.473895 4.010417 6.515997 6.180263 26 C 6.159326 6.718550 8.317244 6.569408 4.720261 27 C 5.225435 5.825506 7.025062 5.364873 4.127872 28 C 7.354486 7.858218 9.422654 7.643692 5.971465 29 C 6.588827 7.107272 8.299320 6.631930 5.513515 30 C 7.537653 8.026592 9.413859 7.669591 6.301486 31 C 8.921572 9.364592 10.722450 8.981600 7.721616 32 H 1.094993 2.806387 2.643634 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189939 2.642581 34 H 2.721695 1.089874 2.897555 4.203640 3.033780 35 H 2.160619 4.172502 3.509748 1.090490 2.738069 36 H 2.170086 4.239838 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722375 38 H 3.227567 2.450113 2.685729 3.766532 3.750312 39 H 3.735345 3.917146 2.133604 3.577866 4.908515 40 H 5.159346 5.044444 3.426075 5.645404 6.479987 41 H 5.604230 5.735566 3.423561 5.339517 6.999164 42 H 4.942074 2.860788 3.752225 6.229846 5.529021 43 H 4.948850 5.364156 7.159071 5.825739 3.494277 44 H 6.457704 4.456992 4.797626 7.243180 7.037812 45 H 6.334159 6.888492 8.583721 6.863463 4.839119 46 H 4.581198 5.216592 6.173973 4.623356 3.728221 47 H 8.291627 8.766160 10.410435 8.612441 6.866411 48 H 7.060604 7.544493 8.550628 6.972558 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634551 6.767539 0.000000 19 C 1.383902 2.789585 7.991882 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402361 4.185119 6.870471 4.129397 4.804899 22 C 6.652448 7.247170 1.368380 8.008087 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911140 7.745839 1.475048 9.258364 9.116998 25 C 4.534509 4.153227 7.384878 5.130996 4.785588 26 C 9.126028 9.106636 2.508039 10.487488 10.473715 27 C 8.099630 7.516348 2.484433 9.395699 8.888630 28 C 10.322061 10.101081 3.778905 11.674917 11.479504 29 C 9.423143 8.687901 3.763852 10.700848 10.047466 30 C 10.454451 9.913561 4.266656 11.771167 11.286219 31 C 11.808455 11.139270 5.704570 13.109713 12.500542 32 H 2.766015 3.846960 4.314983 3.986058 4.811903 33 H 4.123140 4.470986 3.660369 5.449164 5.722578 34 H 2.941983 4.210031 4.681554 4.229803 5.209820 35 H 4.551002 3.774215 4.071745 5.567073 4.933131 36 H 3.380584 2.959059 5.335418 4.155644 3.803335 37 H 4.574049 4.589825 4.289926 5.531756 5.540667 38 H 3.962581 2.851107 4.918158 5.012431 4.165153 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656697 1.082682 3.413417 41 H 3.839241 2.167384 8.869593 3.400585 1.083204 42 H 3.335844 4.693613 7.095680 3.997795 5.204853 43 H 7.568035 8.282261 2.213721 8.915177 9.545096 44 H 5.408748 4.672498 8.125409 5.877657 5.188113 45 H 9.249416 9.498266 2.735433 10.614260 10.840252 46 H 7.331031 6.551324 2.673530 8.582155 7.912588 47 H 11.258039 11.134456 4.655150 12.619846 12.511576 48 H 9.762352 8.771808 4.633909 10.984354 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838241 0.000000 23 C 4.756502 8.826324 0.000000 24 C 7.935188 2.536642 9.768462 0.000000 25 C 2.091578 7.702566 5.217720 8.163426 0.000000 26 C 9.018956 3.022462 11.072259 1.401382 9.328791 27 C 8.101146 3.766794 9.714269 1.400870 7.981337 28 C 10.095403 4.404269 12.175057 2.421977 10.203100 29 C 9.282039 4.948107 10.949106 2.422059 8.982887 30 C 10.213340 5.202951 12.118633 2.791746 10.045090 31 C 11.475744 6.616686 13.395648 4.229676 11.164126 32 H 4.769709 4.230427 4.838902 5.697232 5.924836 33 H 3.245649 3.817519 6.102003 4.693270 3.888715 34 H 2.642698 4.445465 5.187964 5.972848 4.134718 35 H 6.321402 4.870229 5.693607 4.863811 6.510955 36 H 5.984411 5.798427 4.302188 6.375506 6.461844 37 H 6.875097 4.677664 5.930526 5.330738 7.535818 38 H 3.770809 5.622411 5.056707 5.623468 3.250882 39 H 4.680261 7.217220 3.372224 7.354257 4.237627 40 H 4.581660 8.524828 2.163075 9.987071 5.829768 41 H 5.641593 9.388891 2.141564 9.781128 5.299677 42 H 1.081186 6.862529 4.882275 8.274461 3.152496 43 H 7.558049 1.079927 9.796978 2.941673 8.488648 44 H 3.135930 8.551838 5.751167 8.775399 1.080509 45 H 9.163376 2.726809 11.317341 2.162018 9.695110 46 H 7.455886 4.031227 8.803510 2.146726 7.219707 47 H 10.969775 5.068015 13.169676 3.406306 11.139793 48 H 9.611312 5.890363 11.100870 3.406729 9.087202 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805465 6.152684 8.075678 7.531706 8.391816 33 H 5.793276 4.972724 6.892853 6.217080 7.073955 34 H 7.003625 6.440625 8.236087 7.761933 8.569102 35 H 6.184226 4.662851 7.124711 5.846230 6.978722 36 H 7.651225 6.349727 8.708950 7.585312 8.679103 37 H 6.461395 5.534609 7.555049 6.775367 7.690685 38 H 6.962327 5.267858 7.825238 6.357885 7.561302 39 H 8.745055 6.945646 9.631570 8.025271 9.311008 40 H 11.157985 10.231111 12.393778 11.563096 12.578300 41 H 11.162392 9.422327 12.094467 10.502112 11.793587 42 H 9.288473 8.601744 10.444520 9.837314 10.692746 43 H 2.915978 4.304284 4.246652 5.302436 5.276819 44 H 9.947487 8.449321 10.720988 9.341935 10.443055 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399616 3.328942 0.000000 34 H 9.947813 2.561956 1.782522 0.000000 35 H 8.227302 3.061646 4.270108 4.699878 0.000000 36 H 9.963696 2.502275 4.748160 4.521658 1.777465 37 H 9.003284 2.488041 4.909277 4.831444 1.774747 38 H 8.741819 4.038729 2.568326 3.507205 3.450933 39 H 10.468000 4.301447 4.513824 4.670690 3.444669 40 H 13.943339 4.520779 6.127508 4.696194 6.453142 41 H 12.943785 5.786140 6.577153 6.217228 5.484372 42 H 12.001839 4.678412 3.636339 2.534592 6.707248 43 H 6.618868 5.166485 4.632380 5.207304 5.932829 44 H 11.473994 6.864982 4.778355 5.186517 7.124882 45 H 4.587330 6.825711 5.997504 7.007494 6.639643 46 H 4.600625 5.592878 4.469347 5.940855 3.822477 47 H 2.674411 8.950986 7.787423 9.076069 8.139429 48 H 2.673186 8.068170 6.702857 8.301864 6.074593 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801384 0.000000 39 H 3.096279 4.633116 2.389495 0.000000 40 H 4.974714 6.200474 5.988228 4.955803 0.000000 41 H 4.460770 6.230380 4.724360 2.501724 4.297704 42 H 6.205042 6.991435 4.582140 5.346091 4.212835 43 H 6.842649 5.654771 6.600752 8.272178 9.365797 44 H 7.148674 8.296924 3.767900 4.598430 6.605091 45 H 7.950910 6.661136 7.482261 9.248846 11.196945 46 H 5.533733 4.945349 4.346716 5.923814 9.469191 47 H 9.689195 8.460558 8.859443 10.691152 13.301590 48 H 7.840847 7.199099 6.450500 8.003917 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127716 0.000000 43 H 10.431288 7.513827 0.000000 44 H 5.502453 4.168940 9.341232 0.000000 45 H 11.600560 9.311156 2.266876 10.393111 0.000000 46 H 8.400481 8.023812 4.774195 7.656065 4.295453 47 H 13.147587 11.272107 4.702547 11.668186 2.461195 48 H 10.446480 10.257067 6.322322 9.331768 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6297455480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 0.000002 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3360 2949. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000871 -0.000003256 -0.000001956 2 9 0.000000629 -0.000002442 -0.000000136 3 9 -0.000000320 0.000001275 0.000000661 4 8 -0.000000239 0.000001588 0.000000730 5 7 -0.000000048 -0.000001258 0.000002901 6 7 0.000000078 -0.000000089 -0.000001577 7 7 0.000000405 0.000000976 0.000004392 8 7 0.000000602 -0.000000639 0.000006113 9 7 -0.000000594 0.000002777 -0.000001075 10 6 -0.000000239 0.000000093 0.000000218 11 6 0.000000252 -0.000000326 -0.000001569 12 6 0.000000192 -0.000001600 0.000001434 13 6 -0.000000048 0.000000393 0.000000558 14 6 -0.000000039 0.000001111 -0.000002680 15 6 0.000000378 -0.000001093 -0.000001665 16 6 0.000000142 -0.000000829 0.000000160 17 6 -0.000000441 0.000001878 0.000000611 18 6 0.000000502 -0.000001287 -0.000001709 19 6 0.000000082 -0.000000614 0.000000220 20 6 -0.000000558 0.000002262 0.000000753 21 6 -0.000000353 -0.000002256 0.000003705 22 6 0.000000549 -0.000002651 -0.000001988 23 6 -0.000000194 0.000000979 0.000000629 24 6 0.000000140 -0.000000303 -0.000001605 25 6 -0.000001014 -0.000001052 0.000004358 26 6 0.000000306 -0.000001137 -0.000002040 27 6 -0.000000181 0.000001290 -0.000001020 28 6 0.000000173 -0.000000334 -0.000001961 29 6 -0.000000354 0.000002134 -0.000001012 30 6 -0.000000256 0.000001301 -0.000001298 31 6 -0.000000234 0.000002021 -0.000001375 32 1 0.000000292 -0.000001455 -0.000001835 33 1 0.000000206 -0.000001407 0.000001537 34 1 0.000000484 -0.000002605 0.000001094 35 1 -0.000000279 0.000001983 -0.000002413 36 1 -0.000000151 0.000001470 -0.000002680 37 1 0.000000114 0.000000656 -0.000004020 38 1 -0.000000391 0.000001514 0.000001894 39 1 -0.000000726 0.000002897 0.000000814 40 1 0.000000326 -0.000001597 0.000000094 41 1 -0.000000767 0.000003489 0.000001030 42 1 0.000000433 -0.000003166 0.000003466 43 1 0.000000860 -0.000003732 -0.000002056 44 1 -0.000000581 0.000001070 0.000006284 45 1 0.000000671 -0.000002348 -0.000002442 46 1 -0.000000367 0.000001939 -0.000000795 47 1 0.000000354 -0.000000976 -0.000002194 48 1 -0.000000667 0.000003357 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006284 RMS 0.000001726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000718 RMS 0.000000102 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 3.18D-12 DEPred=-3.79D-11 R=-8.39D-02 Trust test=-8.39D-02 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.09488161D-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= 2.06676509D-03 Quartic linear search produced a step of -0.53615. Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 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-0.00016 D117 -0.00096 0.00000 -0.00000 0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.034224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550212 2.613107 2 9 0 -3.555642 -0.925064 1.740155 3 9 0 -6.938563 -0.986898 -1.491883 4 8 0 -0.783424 0.307288 -1.221395 5 7 0 -2.204364 2.004698 0.784791 6 7 0 1.569346 -1.036721 0.238606 7 7 0 -1.995109 2.742741 -0.324930 8 7 0 -3.830434 3.466170 0.764857 9 7 0 8.697231 0.779549 -1.731513 10 6 0 -1.506737 -0.179288 -0.116399 11 6 0 -0.867491 -1.537578 0.291260 12 6 0 -1.388227 0.834171 1.047352 13 6 0 -2.976244 -0.397450 -0.489807 14 6 0 -0.783592 -2.491027 -0.903361 15 6 0 0.498884 -1.349170 0.899716 16 6 0 -3.934664 -0.764746 0.452944 17 6 0 -3.420150 -0.237129 -1.803064 18 6 0 2.669326 -0.932461 1.066500 19 6 0 -5.270033 -0.968944 0.152483 20 6 0 -4.751851 -0.432983 -2.158334 21 6 0 -3.307312 2.438463 1.413072 22 6 0 2.416521 -1.173436 2.389559 23 6 0 -5.651660 -0.795627 -1.169331 24 6 0 3.974135 -0.574151 0.479258 25 6 0 -2.994028 3.608054 -0.292392 26 6 0 5.158276 -0.666226 1.223034 27 6 0 4.034635 -0.132340 -0.848741 28 6 0 6.375586 -0.316916 0.660468 29 6 0 5.247484 0.217980 -1.422710 30 6 0 6.421312 0.127351 -0.666634 31 6 0 7.682002 0.488600 -1.256383 32 1 0 -1.519269 -1.969134 1.058042 33 1 0 -0.343979 1.144545 1.132554 34 1 0 -1.719501 0.407361 1.993881 35 1 0 -0.125530 -2.073263 -1.665985 36 1 0 -1.773743 -2.651102 -1.336021 37 1 0 -0.383471 -3.455171 -0.582691 38 1 0 -1.026871 1.242030 -1.341396 39 1 0 -2.694944 0.040111 -2.559029 40 1 0 -5.980308 -1.249801 0.919834 41 1 0 -5.093308 -0.309545 -3.178874 42 1 0 -3.675443 1.985358 2.323093 43 1 0 3.095858 -1.143135 3.228501 44 1 0 -3.115519 4.364843 -1.053976 45 1 0 5.135487 -1.024444 2.246409 46 1 0 3.117850 -0.065223 -1.422373 47 1 0 7.289723 -0.391372 1.238460 48 1 0 5.291195 0.562057 -2.449937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531026 4.239654 6.295540 0.000000 5 N 4.975608 3.364845 6.045290 2.987482 0.000000 6 N 2.561240 5.341593 8.682257 3.077903 4.877441 7 N 5.885746 4.489168 6.301566 2.864134 1.349064 8 N 7.045234 4.506623 5.880744 4.817469 2.186414 9 N 9.345178 12.848778 15.737084 9.506107 11.255111 10 C 3.802552 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569853 2.876208 6.369477 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953186 4.138197 6.363366 2.816330 5.007993 15 C 1.744521 4.162377 7.820908 2.981154 4.309197 16 C 5.225501 1.351396 3.585403 3.725988 3.282360 17 C 6.219729 3.611926 3.610847 2.754461 3.633306 18 C 2.534987 6.261317 9.942827 4.323531 5.697290 19 C 6.536946 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144186 4.592817 21 C 5.820454 3.388504 5.775625 4.225202 1.341412 22 C 1.715252 6.012499 10.130053 5.046898 5.833386 23 C 7.480778 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642679 11.096970 5.128696 6.702064 25 C 7.009176 4.999581 6.173469 4.079812 2.086778 26 C 4.698377 8.733086 12.401900 6.498212 7.844384 27 C 4.972930 8.058728 11.025197 4.852405 6.794149 28 C 6.073655 10.008239 13.503631 7.428489 8.889369 29 C 6.290337 9.423656 12.245663 6.034927 7.974676 30 C 6.755901 10.316968 13.431636 7.228302 8.946135 31 C 8.189584 11.715901 14.696716 8.467439 10.208093 32 H 2.789339 2.387923 6.069238 3.304451 4.041703 33 H 3.266261 3.868752 7.410753 2.536767 2.078902 34 H 3.217816 2.282793 6.429083 3.350262 2.061184 35 H 4.400582 4.968483 6.901298 2.509484 5.192073 36 H 4.818517 3.951864 5.428557 3.121850 5.134175 37 H 3.891699 4.675439 7.063160 3.837187 5.915727 38 H 5.159559 4.537283 6.319720 0.973349 2.547316 39 H 6.419038 4.489471 4.494647 2.348309 3.909143 40 H 6.954451 2.580191 2.608400 5.832409 4.986758 41 H 8.326223 5.190388 2.590311 4.773605 5.423316 42 H 5.678134 2.970643 5.834064 4.872688 2.128573 43 H 2.451377 6.819471 11.090358 6.078991 6.631208 44 H 7.964972 5.998666 6.591552 4.682996 3.127547 45 H 4.424012 8.706428 12.639577 6.988038 8.073749 46 H 4.904939 7.434811 10.098800 3.924168 6.122263 47 H 6.774502 10.870073 14.500123 8.468454 9.802278 48 H 7.116495 9.901259 12.364632 6.202840 8.290240 6 7 8 9 10 6 N 0.000000 7 N 5.225634 0.000000 8 N 7.050574 2.253753 0.000000 9 N 7.614917 10.961694 13.053436 0.000000 10 C 3.213021 2.969890 4.411978 10.375400 0.000000 11 C 2.488334 4.469043 5.834451 10.047119 1.555562 12 C 3.591872 2.427778 3.601611 10.461430 1.547727 13 C 4.647756 3.294027 4.151070 11.798186 1.531822 14 C 2.992559 5.403211 6.895970 10.063226 2.546838 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514892 4.082822 4.243679 12.912067 2.561590 17 C 5.450030 3.618736 4.525149 12.160167 2.551339 18 C 1.380665 6.099192 7.854032 6.862616 4.405226 19 C 6.840256 4.972893 4.702945 14.201800 3.854640 20 C 6.787293 4.587617 4.959582 13.510375 3.842477 21 C 6.102300 2.198889 1.322884 12.519963 3.526184 22 C 2.315815 6.493641 7.949217 7.761747 4.760263 23 C 7.360933 5.157852 5.022037 14.446034 4.320756 24 C 2.460670 6.876072 8.793012 5.387731 5.527267 25 C 6.533014 1.321992 1.355537 12.114332 4.072710 26 C 3.739892 8.073919 9.903714 4.831544 6.815687 27 C 2.842161 6.700618 8.798425 4.832249 5.589752 28 C 4.878118 8.966663 10.885104 3.509109 7.921709 29 C 4.226458 7.748206 9.886596 3.508771 6.890847 30 C 5.071104 8.820043 10.876359 2.595985 7.953033 31 C 6.475041 9.979741 12.061821 1.158054 9.283241 32 H 3.328725 4.933640 5.913541 10.941378 2.140798 33 H 3.036095 2.721162 4.204821 9.491026 2.159728 34 H 3.997859 3.302551 3.914442 11.069119 2.200615 35 H 2.752179 5.337383 7.093704 9.272753 2.809999 36 H 4.032607 5.492254 6.787097 11.025747 2.769230 37 H 3.215108 6.409207 7.848720 10.085226 3.494362 38 H 3.798612 2.054951 4.152477 9.742907 1.936758 39 H 5.212532 3.575637 4.906672 11.446100 2.725144 40 H 7.583320 5.776820 5.185206 15.052510 4.715148 41 H 7.523224 5.201950 5.603917 13.908988 4.717967 42 H 6.402020 3.226326 2.155210 13.075812 3.916644 43 H 3.358726 7.324265 8.676910 7.724884 5.770723 44 H 7.266059 2.101914 2.151016 12.363432 4.910841 45 H 4.092528 8.464565 10.136486 5.635981 7.100443 46 H 2.469924 5.935604 8.095269 5.651433 4.806806 47 H 5.842851 9.923455 11.779764 3.488965 8.902715 48 H 4.861740 7.896915 10.098163 3.487767 7.225432 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840424 4.494163 17 C 3.548722 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425504 5.880543 4.269909 2.216367 19 C 4.441281 4.372692 2.449614 4.853832 5.829522 20 C 4.723229 4.816230 2.436807 4.643015 6.145021 21 C 4.797926 2.527923 3.431174 6.002907 5.394147 22 C 3.914102 4.506451 6.162371 4.777038 2.434717 23 C 5.056886 5.074130 2.788933 5.161706 6.512799 24 C 4.940130 5.573242 7.019835 5.312440 3.585361 25 C 5.598244 3.473894 4.010405 6.515988 6.180260 26 C 6.159329 6.718538 8.317241 6.569419 4.720263 27 C 5.225432 5.825525 7.025065 5.364858 4.127870 28 C 7.354488 7.858210 9.422650 7.643700 5.971467 29 C 6.588823 7.107289 8.299323 6.631917 5.513513 30 C 7.537652 8.026595 9.413859 7.669588 6.301485 31 C 8.921571 9.364596 10.722450 8.981597 7.721616 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189940 2.642583 34 H 2.721695 1.089874 2.897556 4.203640 3.033781 35 H 2.160619 4.172502 3.509746 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750310 39 H 3.735349 3.917145 2.133605 3.577872 4.908518 40 H 5.159343 5.044444 3.426075 5.645400 6.479985 41 H 5.604232 5.735564 3.423561 5.339520 6.999166 42 H 4.942066 2.860788 3.752207 6.229834 5.529022 43 H 4.948849 5.364156 7.159070 5.825739 3.494276 44 H 6.457698 4.456991 4.797616 7.243171 7.037809 45 H 6.334166 6.888470 8.583716 6.863484 4.839124 46 H 4.581191 5.216625 6.173981 4.623327 3.728217 47 H 8.291630 8.766145 10.410429 8.612455 6.866413 48 H 7.060598 7.544518 8.550633 6.972537 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767540 0.000000 19 C 1.383902 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402347 4.185099 6.870476 4.129380 4.804876 22 C 6.652447 7.247170 1.368381 8.008085 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911139 7.745839 1.475048 9.258363 9.116999 25 C 4.534502 4.153208 7.384879 5.130987 4.785568 26 C 9.126024 9.106634 2.508039 10.487485 10.473714 27 C 8.099633 7.516351 2.484433 9.395701 8.888631 28 C 10.322057 10.101079 3.778905 11.674914 11.479502 29 C 9.423145 8.687903 3.763852 10.700849 10.047467 30 C 10.454450 9.913561 4.266656 11.771166 11.286218 31 C 11.808455 11.139269 5.704570 13.109712 12.500542 32 H 2.766012 3.846962 4.314984 3.986056 4.811904 33 H 4.123140 4.470985 3.660371 5.449164 5.722577 34 H 2.941984 4.210031 4.681555 4.229803 5.209819 35 H 4.550998 3.774215 4.071747 5.567068 4.933130 36 H 3.380579 2.959063 5.335419 4.155639 3.803338 37 H 4.574046 4.589828 4.289926 5.531753 5.540669 38 H 3.962583 2.851110 4.918155 5.012434 4.165157 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335825 4.693591 7.095688 3.997770 5.204826 43 H 7.568034 8.282261 2.213722 8.915176 9.545096 44 H 5.408743 4.672481 8.125409 5.877650 5.188095 45 H 9.249410 9.498264 2.735434 10.614256 10.840251 46 H 7.331037 6.551330 2.673530 8.582160 7.912591 47 H 11.258033 11.134453 4.655150 12.619842 12.511573 48 H 9.762357 8.771811 4.633909 10.984357 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756481 8.826323 0.000000 24 C 7.935195 2.536643 9.768461 0.000000 25 C 2.091578 7.702567 5.217704 8.163429 0.000000 26 C 9.018947 3.022461 11.072258 1.401382 9.328775 27 C 8.101174 3.766797 9.714270 1.400870 7.981364 28 C 10.095397 4.404269 12.175055 2.421977 10.203087 29 C 9.282066 4.948110 10.949107 2.422059 8.982913 30 C 10.213351 5.202953 12.118632 2.791746 10.045096 31 C 11.475756 6.616687 13.395647 4.229677 11.164133 32 H 4.769701 4.230427 4.838901 5.697232 5.924830 33 H 3.245653 3.817519 6.102002 4.693274 3.888716 34 H 2.642699 4.445464 5.187963 5.972850 4.134719 35 H 6.321393 4.870231 5.693605 4.863812 6.510945 36 H 5.984398 5.798427 4.302187 6.375506 6.461833 37 H 6.875088 4.677664 5.930526 5.330736 7.535809 38 H 3.770803 5.622406 5.056711 5.623465 3.250874 39 H 4.680243 7.217222 3.372224 7.354259 4.237606 40 H 4.581646 8.524826 2.163075 9.987069 5.829761 41 H 5.641568 9.388891 2.141564 9.781128 5.299654 42 H 1.081186 6.862537 4.882247 8.274470 3.152496 43 H 7.558056 1.079927 9.796977 2.941675 8.488651 44 H 3.135929 8.551838 5.751154 8.775401 1.080509 45 H 9.163352 2.726805 11.317340 2.162018 9.695079 46 H 7.455931 4.031231 8.803513 2.146726 7.219756 47 H 10.969759 5.068013 13.169673 3.406306 11.139769 48 H 9.611351 5.890366 11.100871 3.406729 9.087245 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805469 6.152681 8.075681 7.531702 8.391816 33 H 5.793262 4.972748 6.892842 6.217101 7.073960 34 H 7.003614 6.440641 8.236079 7.761948 8.569106 35 H 6.184238 4.662837 7.124721 5.846217 6.978721 36 H 7.651235 6.349714 8.708958 7.585300 8.679102 37 H 6.461410 5.534586 7.555060 6.775346 7.690681 38 H 6.962312 5.267870 7.825225 6.357895 7.561299 39 H 8.745055 6.945650 9.631569 8.025273 9.311009 40 H 11.157982 10.231112 12.393775 11.563097 12.578299 41 H 11.162392 9.422328 12.094466 10.502112 11.793587 42 H 9.288467 8.601772 10.444518 9.837342 10.692760 43 H 2.915975 4.304290 4.246652 5.302443 5.276823 44 H 9.947468 8.449348 10.720972 9.341962 10.443060 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399622 3.328942 0.000000 34 H 9.947817 2.561955 1.782522 0.000000 35 H 8.227301 3.061646 4.270109 4.699879 0.000000 36 H 9.963694 2.502274 4.748160 4.521657 1.777465 37 H 9.003279 2.488041 4.909278 4.831444 1.774747 38 H 8.741816 4.038729 2.568322 3.507204 3.450934 39 H 10.468000 4.301451 4.513823 4.670690 3.444672 40 H 13.943338 4.520776 6.127508 4.696194 6.453137 41 H 12.943784 5.786142 6.577151 6.217228 5.484373 42 H 12.001853 4.678402 3.636345 2.534594 6.707237 43 H 6.618872 5.166485 4.632381 5.207303 5.932831 44 H 11.474000 6.864976 4.778354 5.186518 7.124872 45 H 4.587330 6.825718 5.997476 7.007474 6.639665 46 H 4.600625 5.592871 4.469390 5.940883 3.822445 47 H 2.674412 8.950991 7.787404 9.076054 8.139444 48 H 2.673186 8.068164 6.702889 8.301886 6.074571 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964130 4.801384 0.000000 39 H 3.096286 4.633121 2.389499 0.000000 40 H 4.974708 6.200470 5.988232 4.955803 0.000000 41 H 4.460774 6.230384 4.724364 2.501723 4.297704 42 H 6.205025 6.991425 4.582134 5.346071 4.212813 43 H 6.842649 5.654770 6.600748 8.272180 9.365795 44 H 7.148664 8.296916 3.767893 4.598410 6.605087 45 H 7.950930 6.661166 7.482239 9.248846 11.196941 46 H 5.533707 4.945307 4.346744 5.923821 9.469195 47 H 9.689209 8.460577 8.859425 10.691150 13.301585 48 H 7.840827 7.199067 6.450519 8.003921 11.903150 41 42 43 44 45 41 H 0.000000 42 H 6.127688 0.000000 43 H 10.431288 7.513837 0.000000 44 H 5.502431 4.168940 9.341233 0.000000 45 H 11.600561 9.311137 2.266865 10.393077 0.000000 46 H 8.400483 8.023854 4.774203 7.656115 4.295454 47 H 13.147585 11.272096 4.702544 11.668158 2.461194 48 H 10.446480 10.257105 6.322330 9.331813 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303209262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3132. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2466 886. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2631 2174. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000724 -0.000003088 -0.000001980 2 9 0.000000511 -0.000002407 -0.000000099 3 9 -0.000000304 0.000001279 0.000000670 4 8 -0.000000342 0.000001420 0.000000665 5 7 0.000000013 -0.000001148 0.000003052 6 7 0.000000218 -0.000000175 -0.000001515 7 7 -0.000000351 0.000000119 0.000003937 8 7 -0.000000074 -0.000001186 0.000005300 9 7 -0.000000524 0.000002745 -0.000001143 10 6 0.000000006 0.000000006 0.000000304 11 6 0.000000179 -0.000000427 -0.000001553 12 6 0.000000203 -0.000001392 0.000001482 13 6 -0.000000095 0.000000363 0.000000352 14 6 -0.000000048 0.000001007 -0.000002749 15 6 0.000000304 -0.000001154 -0.000001657 16 6 0.000000171 -0.000000879 0.000000186 17 6 -0.000000449 0.000001919 0.000000676 18 6 0.000000368 -0.000001086 -0.000001733 19 6 0.000000080 -0.000000600 0.000000246 20 6 -0.000000523 0.000002249 0.000000794 21 6 0.000000269 -0.000002013 0.000003966 22 6 0.000000733 -0.000002790 -0.000002015 23 6 -0.000000222 0.000000985 0.000000564 24 6 0.000000156 -0.000000301 -0.000001614 25 6 -0.000000327 0.000000148 0.000005319 26 6 0.000000271 -0.000001167 -0.000002072 27 6 -0.000000241 0.000001320 -0.000000979 28 6 0.000000175 -0.000000430 -0.000001735 29 6 -0.000000554 0.000002137 -0.000001034 30 6 -0.000000272 0.000001254 -0.000001326 31 6 -0.000000098 0.000002163 -0.000001377 32 1 0.000000412 -0.000001427 -0.000001913 33 1 0.000000199 -0.000001437 0.000001598 34 1 0.000000475 -0.000002598 0.000001042 35 1 -0.000000265 0.000002007 -0.000002399 36 1 -0.000000141 0.000001473 -0.000002683 37 1 0.000000113 0.000000660 -0.000004019 38 1 -0.000000438 0.000001534 0.000001885 39 1 -0.000000653 0.000002897 0.000000844 40 1 0.000000329 -0.000001592 0.000000104 41 1 -0.000000784 0.000003473 0.000001029 42 1 0.000000428 -0.000003132 0.000003483 43 1 0.000000905 -0.000003735 -0.000002085 44 1 -0.000000603 0.000001027 0.000006230 45 1 0.000000662 -0.000002404 -0.000002476 46 1 -0.000000334 0.000001979 -0.000000757 47 1 0.000000381 -0.000001006 -0.000002244 48 1 -0.000000646 0.000003412 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000047 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -3.55D-11 DEPred=-3.03D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-5.81132344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42869 0.57131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 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0.00000 -0.00405 D25 3.13233 0.00000 0.00000 -0.00000 0.00000 3.13233 D26 0.01599 0.00000 -0.00000 0.00000 0.00000 0.01599 D27 -3.13323 -0.00000 -0.00000 0.00000 0.00000 -3.13323 D28 -0.00732 0.00000 0.00001 -0.00001 -0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92925 0.00000 0.00000 -0.00000 0.00000 -0.92925 D31 1.22418 0.00000 0.00000 -0.00000 0.00000 1.22418 D32 -3.00951 0.00000 0.00000 0.00000 0.00000 -3.00951 D33 -2.99533 0.00000 0.00000 0.00000 0.00000 -2.99533 D34 -0.84190 0.00000 0.00000 0.00000 0.00000 -0.84190 D35 1.20759 0.00000 0.00000 0.00000 0.00000 1.20759 D36 1.16470 0.00000 0.00000 0.00000 0.00000 1.16470 D37 -2.96506 0.00000 0.00000 0.00000 0.00000 -2.96506 D38 -0.91556 0.00000 0.00000 0.00000 0.00000 -0.91556 D39 1.29046 -0.00000 -0.00000 0.00000 0.00000 1.29046 D40 -0.78996 0.00000 -0.00000 0.00000 0.00000 -0.78996 D41 -2.90126 0.00000 -0.00000 0.00000 0.00000 -2.90126 D42 -2.94496 -0.00000 -0.00000 0.00000 0.00000 -2.94496 D43 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0.00000 -0.00000 0.00000 1.05303 D62 -1.03924 0.00000 0.00000 -0.00000 0.00000 -1.03924 D63 1.86190 0.00000 0.00000 0.00000 0.00000 1.86190 D64 -1.28313 0.00000 0.00000 0.00000 0.00000 -1.28313 D65 -2.25655 0.00000 0.00000 0.00000 0.00000 -2.25655 D66 0.88160 0.00000 0.00000 0.00000 0.00000 0.88161 D67 -0.17299 0.00000 0.00000 0.00000 0.00000 -0.17299 D68 2.96517 0.00000 0.00000 0.00000 0.00000 2.96517 D69 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D71 -3.13515 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D72 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D73 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D74 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D75 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D77 3.13594 0.00000 0.00000 0.00000 0.00000 3.13594 D78 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13698 0.00000 -0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 -0.00000 0.00000 0.00000 0.00515 D86 -3.12667 0.00000 0.00000 0.00000 0.00000 -3.12667 D87 3.13891 -0.00000 -0.00000 0.00000 -0.00000 3.13891 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95731 0.00000 0.00002 0.00000 0.00002 -2.95729 D90 0.18435 0.00000 0.00002 0.00000 0.00002 0.18437 D91 0.19241 0.00000 0.00002 0.00000 0.00002 0.19243 D92 -2.94912 0.00000 0.00002 0.00000 0.00002 -2.94910 D93 3.14104 -0.00000 -0.00000 0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 -0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02102 0.00000 0.00000 0.00000 0.00000 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 -0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D111 3.12441 0.00000 -0.00000 0.00000 -0.00000 3.12441 D112 -0.01065 -0.00000 -0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.558453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550214 2.613108 2 9 0 -3.555640 -0.925057 1.740158 3 9 0 -6.938565 -0.986901 -1.491876 4 8 0 -0.783424 0.307284 -1.221399 5 7 0 -2.204361 2.004699 0.784783 6 7 0 1.569345 -1.036723 0.238606 7 7 0 -1.995109 2.742737 -0.324942 8 7 0 -3.830427 3.466176 0.764850 9 7 0 8.697229 0.779558 -1.731507 10 6 0 -1.506737 -0.179289 -0.116401 11 6 0 -0.867492 -1.537579 0.291261 12 6 0 -1.388224 0.834172 1.047347 13 6 0 -2.976244 -0.397451 -0.489807 14 6 0 -0.783594 -2.491031 -0.903358 15 6 0 0.498883 -1.349171 0.899717 16 6 0 -3.934663 -0.764744 0.452947 17 6 0 -3.420151 -0.237135 -1.803064 18 6 0 2.669325 -0.932462 1.066500 19 6 0 -5.270033 -0.968942 0.152488 20 6 0 -4.751854 -0.432990 -2.158332 21 6 0 -3.307305 2.438469 1.413068 22 6 0 2.416519 -1.173435 2.389560 23 6 0 -5.651662 -0.795629 -1.169326 24 6 0 3.974134 -0.574151 0.479259 25 6 0 -2.994026 3.608051 -0.292404 26 6 0 5.158278 -0.666250 1.223028 27 6 0 4.034631 -0.132314 -0.848731 28 6 0 6.375587 -0.316937 0.660463 29 6 0 5.247479 0.218008 -1.422699 30 6 0 6.421310 0.127356 -0.666631 31 6 0 7.682000 0.488607 -1.256378 32 1 0 -1.519270 -1.969133 1.058044 33 1 0 -0.343976 1.144546 1.132546 34 1 0 -1.719497 0.407365 1.993878 35 1 0 -0.125531 -2.073269 -1.665983 36 1 0 -1.773745 -2.651106 -1.336018 37 1 0 -0.383473 -3.455174 -0.582686 38 1 0 -1.026872 1.242025 -1.341402 39 1 0 -2.694946 0.040101 -2.559031 40 1 0 -5.980307 -1.249795 0.919841 41 1 0 -5.093311 -0.309556 -3.178872 42 1 0 -3.675432 1.985370 2.323093 43 1 0 3.095857 -1.143131 3.228502 44 1 0 -3.115519 4.364837 -1.053991 45 1 0 5.135491 -1.024490 2.246395 46 1 0 3.117844 -0.065179 -1.422357 47 1 0 7.289728 -0.391412 1.238449 48 1 0 5.291188 0.562106 -2.449920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531029 4.239653 6.295540 0.000000 5 N 4.975611 3.364843 6.045290 2.987481 0.000000 6 N 2.561240 5.341592 8.682257 3.077904 4.877439 7 N 5.885750 4.489165 6.301562 2.864131 1.349064 8 N 7.045236 4.506623 5.880750 4.817470 2.186414 9 N 9.345177 12.848774 15.737085 9.506106 11.255103 10 C 3.802553 2.863736 5.661177 1.407464 2.463456 11 C 2.834410 3.114583 6.351437 2.387200 3.818182 12 C 3.569856 2.876207 6.369478 2.406367 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826784 14 C 3.953185 4.138199 6.363366 2.816330 5.007992 15 C 1.744521 4.162376 7.820907 2.981155 4.309197 16 C 5.225500 1.351396 3.585403 3.725988 3.282358 17 C 6.219730 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261314 9.942826 4.323532 5.697288 19 C 6.536944 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592817 21 C 5.820455 3.388505 5.775631 4.225204 1.341412 22 C 1.715252 6.012496 10.130051 5.046899 5.833385 23 C 7.480777 3.588196 1.340426 4.991880 4.852243 24 C 3.981017 7.642676 11.096970 5.128696 6.702060 25 C 7.009179 4.999578 6.173468 4.079811 2.086778 26 C 4.698377 8.733085 12.401900 6.498217 7.844392 27 C 4.972929 8.058722 11.025197 4.852400 6.794130 28 C 6.073655 10.008238 13.503631 7.428493 8.889373 29 C 6.290336 9.423650 12.245663 6.034922 7.974657 30 C 6.755900 10.316964 13.431636 7.228301 8.946129 31 C 8.189583 11.715897 14.696718 8.467439 10.208085 32 H 2.789338 2.387923 6.069236 3.304451 4.041702 33 H 3.266266 3.868751 7.410753 2.536766 2.078902 34 H 3.217817 2.282793 6.429084 3.350261 2.061184 35 H 4.400581 4.968484 6.901300 2.509484 5.192072 36 H 4.818516 3.951867 5.428557 3.121849 5.134174 37 H 3.891696 4.675440 7.063160 3.837187 5.915726 38 H 5.159563 4.537282 6.319720 0.973349 2.547315 39 H 6.419039 4.489471 4.494647 2.348310 3.909144 40 H 6.954448 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773606 5.423317 42 H 5.678134 2.970648 5.834074 4.872690 2.128573 43 H 2.451377 6.819467 11.090356 6.078992 6.631207 44 H 7.964975 5.998662 6.591549 4.682994 3.127547 45 H 4.424012 8.706430 12.639577 6.988045 8.073767 46 H 4.904937 7.434802 10.098800 3.924156 6.122232 47 H 6.774502 10.870073 14.500124 8.468460 9.802289 48 H 7.116494 9.901251 12.364632 6.202831 8.290213 6 7 8 9 10 6 N 0.000000 7 N 5.225632 0.000000 8 N 7.050572 2.253753 0.000000 9 N 7.614917 10.961688 13.053425 0.000000 10 C 3.213020 2.969888 4.411979 10.375398 0.000000 11 C 2.488334 4.469041 5.834452 10.047119 1.555562 12 C 3.591869 2.427778 3.601611 10.461424 1.547727 13 C 4.647756 3.294023 4.151073 11.798185 1.531822 14 C 2.992560 5.403208 6.895972 10.063230 2.546838 15 C 1.296372 4.946058 6.476780 8.869482 2.534488 16 C 5.514891 4.082818 4.243681 12.912065 2.561590 17 C 5.450030 3.618733 4.525154 12.160169 2.551340 18 C 1.380665 6.099192 7.854030 6.862616 4.405226 19 C 6.840256 4.972889 4.702948 14.201799 3.854640 20 C 6.787294 4.587614 4.959588 13.510377 3.842477 21 C 6.102298 2.198889 1.322884 12.519952 3.526186 22 C 2.315815 6.493642 7.949214 7.761746 4.760263 23 C 7.360933 5.157848 5.022043 14.446035 4.320756 24 C 2.460670 6.876071 8.793007 5.387731 5.527266 25 C 6.533013 1.321992 1.355537 12.114324 4.072709 26 C 3.739890 8.073930 9.903721 4.831544 6.815689 27 C 2.842163 6.700600 8.798404 4.832249 5.589746 28 C 4.878116 8.966671 10.885108 3.509109 7.921710 29 C 4.226459 7.748188 9.886574 3.508771 6.890841 30 C 5.071104 8.820039 10.876349 2.595985 7.953031 31 C 6.475042 9.979736 12.061810 1.158054 9.283239 32 H 3.328725 4.933638 5.913542 10.941378 2.140798 33 H 3.036093 2.721163 4.204820 9.491017 2.159727 34 H 3.997856 3.302551 3.914442 11.069111 2.200615 35 H 2.752180 5.337380 7.093706 9.272757 2.809999 36 H 4.032608 5.492251 6.787100 11.025750 2.769230 37 H 3.215110 6.409205 7.848722 10.085232 3.494362 38 H 3.798613 2.054948 4.152478 9.742905 1.936758 39 H 5.212533 3.575634 4.906678 11.446102 2.725145 40 H 7.583319 5.776816 5.185208 15.052508 4.715148 41 H 7.523225 5.201948 5.603924 13.908991 4.717967 42 H 6.402017 3.226326 2.155210 13.075799 3.916647 43 H 3.358726 7.324266 8.676906 7.724882 5.770722 44 H 7.266059 2.101914 2.151016 12.363425 4.910839 45 H 4.092525 8.464586 10.136505 5.635981 7.100447 46 H 2.469928 5.935571 8.095234 5.651433 4.806796 47 H 5.842849 9.923471 11.779776 3.488965 8.902718 48 H 4.861743 7.896886 10.098130 3.487767 7.225424 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840426 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425502 5.880543 4.269909 2.216366 19 C 4.441280 4.372692 2.449614 4.853833 5.829521 20 C 4.723228 4.816231 2.436807 4.643014 6.145021 21 C 4.797927 2.527923 3.431178 6.002910 5.394146 22 C 3.914102 4.506450 6.162370 4.777038 2.434717 23 C 5.056885 5.074130 2.788933 5.161706 6.512799 24 C 4.940130 5.573238 7.019834 5.312442 3.585361 25 C 5.598243 3.473894 4.010403 6.515987 6.180260 26 C 6.159327 6.718543 8.317242 6.569413 4.720262 27 C 5.225434 5.825509 7.025062 5.364869 4.127871 28 C 7.354487 7.858212 9.422652 7.643696 5.971466 29 C 6.588825 7.107274 8.299320 6.631927 5.513514 30 C 7.537652 8.026589 9.413858 7.669591 6.301485 31 C 8.921571 9.364589 10.722449 8.981601 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189939 2.642583 34 H 2.721695 1.089874 2.897556 4.203640 3.033779 35 H 2.160619 4.172502 3.509747 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766533 3.750312 39 H 3.735348 3.917146 2.133605 3.577870 4.908519 40 H 5.159343 5.044443 3.426075 5.645401 6.479984 41 H 5.604231 5.735565 3.423561 5.339519 6.999165 42 H 4.942069 2.860788 3.752213 6.229838 5.529021 43 H 4.948849 5.364154 7.159069 5.825739 3.494276 44 H 6.457697 4.456990 4.797613 7.243169 7.037810 45 H 6.334162 6.888483 8.583719 6.863472 4.839121 46 H 4.581195 5.216600 6.173975 4.623347 3.728219 47 H 8.291628 8.766152 10.410432 8.612448 6.866412 48 H 7.060601 7.544498 8.550628 6.972552 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402350 4.185105 6.870473 4.129385 4.804883 22 C 6.652445 7.247170 1.368380 8.008083 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745840 1.475048 9.258362 9.116999 25 C 4.534499 4.153208 7.384878 5.130984 4.785568 26 C 9.126024 9.106636 2.508039 10.487485 10.473715 27 C 8.099628 7.516350 2.484433 9.395698 8.888631 28 C 10.322057 10.101081 3.778905 11.674914 11.479504 29 C 9.423141 8.687903 3.763852 10.700847 10.047468 30 C 10.454448 9.913561 4.266656 11.771165 11.286219 31 C 11.808453 11.139270 5.704570 13.109711 12.500543 32 H 2.766011 3.846960 4.314984 3.986054 4.811902 33 H 4.123140 4.470985 3.660369 5.449163 5.722577 34 H 2.941984 4.210032 4.681551 4.229804 5.209820 35 H 4.550999 3.774216 4.071747 5.567070 4.933131 36 H 3.380581 2.959061 5.335419 4.155641 3.803337 37 H 4.574047 4.589827 4.289926 5.531753 5.540668 38 H 3.962583 2.851111 4.918156 5.012434 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335832 4.693599 7.095683 3.997779 5.204836 43 H 7.568031 8.282261 2.213722 8.915173 9.545095 44 H 5.408739 4.672479 8.125410 5.877646 5.188092 45 H 9.249412 9.498266 2.735433 10.614257 10.840252 46 H 7.331031 6.551327 2.673530 8.582155 7.912590 47 H 11.258035 11.134456 4.655150 12.619843 12.511576 48 H 9.762351 8.771810 4.633909 10.984353 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756487 8.826322 0.000000 24 C 7.935190 2.536642 9.768461 0.000000 25 C 2.091578 7.702567 5.217703 8.163427 0.000000 26 C 9.018952 3.022462 11.072258 1.401382 9.328786 27 C 8.101153 3.766795 9.714269 1.400870 7.981344 28 C 10.095399 4.404269 12.175056 2.421977 10.203095 29 C 9.282045 4.948108 10.949106 2.422059 8.982893 30 C 10.213342 5.202952 12.118632 2.791746 10.045091 31 C 11.475746 6.616687 13.395648 4.229677 11.164127 32 H 4.769703 4.230427 4.838899 5.697233 5.924828 33 H 3.245651 3.817519 6.102002 4.693269 3.888716 34 H 2.642699 4.445461 5.187964 5.972845 4.134719 35 H 6.321395 4.870231 5.693606 4.863813 6.510944 36 H 5.984401 5.798427 4.302187 6.375507 6.461831 37 H 6.875090 4.677664 5.930526 5.330738 7.535808 38 H 3.770804 5.622408 5.056711 5.623466 3.250873 39 H 4.680248 7.217223 3.372224 7.354260 4.237607 40 H 4.581649 8.524823 2.163075 9.987067 5.829759 41 H 5.641575 9.388891 2.141564 9.781130 5.299655 42 H 1.081186 6.862532 4.882257 8.274463 3.152496 43 H 7.558051 1.079927 9.796975 2.941674 8.488650 44 H 3.135929 8.551839 5.751151 8.775400 1.080509 45 H 9.163368 2.726808 11.317340 2.162018 9.695101 46 H 7.455899 4.031228 8.803511 2.146726 7.219721 47 H 10.969768 5.068015 13.169675 3.406306 11.139785 48 H 9.611322 5.890364 11.100871 3.406729 9.087213 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152683 8.075679 7.531704 8.391816 33 H 5.793269 4.972728 6.892846 6.217083 7.073953 34 H 7.003617 6.440626 8.236079 7.761934 8.569099 35 H 6.184232 4.662848 7.124717 5.846228 6.978724 36 H 7.651229 6.349723 8.708955 7.585309 8.679105 37 H 6.461402 5.534602 7.555055 6.775361 7.690686 38 H 6.962320 5.267859 7.825230 6.357885 7.561298 39 H 8.745058 6.945650 9.631573 8.025274 9.311011 40 H 11.157981 10.231109 12.393774 11.563094 12.578297 41 H 11.162394 9.422329 12.094469 10.502114 11.793589 42 H 9.288470 8.601751 10.444518 9.837321 10.692749 43 H 2.915978 4.304286 4.246653 5.302439 5.276821 44 H 9.947481 8.449328 10.720983 9.341942 10.443056 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399614 3.328943 0.000000 34 H 9.947810 2.561956 1.782522 0.000000 35 H 8.227304 3.061646 4.270108 4.699878 0.000000 36 H 9.963697 2.502274 4.748160 4.521658 1.777465 37 H 9.003285 2.488041 4.909278 4.831444 1.774747 38 H 8.741815 4.038729 2.568321 3.507204 3.450934 39 H 10.468003 4.301449 4.513823 4.670691 3.444672 40 H 13.943336 4.520774 6.127508 4.696194 6.453139 41 H 12.943787 5.786140 6.577152 6.217229 5.484374 42 H 12.001841 4.678405 3.636343 2.534594 6.707241 43 H 6.618870 5.166485 4.632380 5.207299 5.932831 44 H 11.473995 6.864974 4.778355 5.186518 7.124870 45 H 4.587330 6.825714 5.997493 7.007484 6.639653 46 H 4.600625 5.592875 4.469358 5.940861 3.822468 47 H 2.674412 8.950988 7.787413 9.076059 8.139437 48 H 2.673186 8.068167 6.702863 8.301867 6.074587 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801384 0.000000 39 H 3.096283 4.633120 2.389500 0.000000 40 H 4.974710 6.200471 5.988231 4.955803 0.000000 41 H 4.460772 6.230382 4.724365 2.501723 4.297704 42 H 6.205031 6.991428 4.582135 5.346078 4.212821 43 H 6.842649 5.654771 6.600749 8.272181 9.365791 44 H 7.148661 8.296914 3.767892 4.598409 6.605083 45 H 7.950918 6.661148 7.482252 9.248849 11.196940 46 H 5.533725 4.945335 4.346723 5.923819 9.469190 47 H 9.689202 8.460567 8.859434 10.691154 13.301585 48 H 7.840841 7.199090 6.450503 8.003920 11.903146 41 42 43 44 45 41 H 0.000000 42 H 6.127698 0.000000 43 H 10.431287 7.513830 0.000000 44 H 5.502429 4.168940 9.341234 0.000000 45 H 11.600562 9.311149 2.266874 10.393101 0.000000 46 H 8.400484 8.023824 4.774197 7.656079 4.295454 47 H 13.147588 11.272102 4.702547 11.668177 2.461195 48 H 10.446482 10.257076 6.322325 9.331780 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304680312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000698 -0.000002864 -0.000001967 2 9 0.000000481 -0.000002396 -0.000000114 3 9 -0.000000317 0.000001278 0.000000664 4 8 -0.000000334 0.000001287 0.000000620 5 7 0.000000096 -0.000001094 0.000003281 6 7 0.000000105 -0.000000122 -0.000001542 7 7 -0.000000476 0.000000130 0.000003873 8 7 -0.000000204 -0.000001379 0.000005112 9 7 -0.000000501 0.000002746 -0.000001156 10 6 0.000000071 -0.000000047 0.000000297 11 6 0.000000159 -0.000000465 -0.000001570 12 6 0.000000236 -0.000001419 0.000001521 13 6 -0.000000108 0.000000321 0.000000303 14 6 -0.000000049 0.000000984 -0.000002764 15 6 0.000000385 -0.000001264 -0.000001711 16 6 0.000000165 -0.000000907 0.000000203 17 6 -0.000000435 0.000001942 0.000000704 18 6 0.000000221 -0.000000940 -0.000001705 19 6 0.000000105 -0.000000602 0.000000257 20 6 -0.000000534 0.000002251 0.000000791 21 6 0.000000258 -0.000001935 0.000003912 22 6 0.000000778 -0.000003043 -0.000001925 23 6 -0.000000217 0.000000988 0.000000573 24 6 0.000000183 -0.000000286 -0.000001600 25 6 -0.000000234 0.000000384 0.000005494 26 6 0.000000407 -0.000001122 -0.000002012 27 6 -0.000000207 0.000001327 -0.000001144 28 6 0.000000177 -0.000000335 -0.000001918 29 6 -0.000000328 0.000002092 -0.000000932 30 6 -0.000000173 0.000001283 -0.000001394 31 6 -0.000000406 0.000002083 -0.000001234 32 1 0.000000441 -0.000001411 -0.000001920 33 1 0.000000218 -0.000001454 0.000001612 34 1 0.000000472 -0.000002580 0.000001034 35 1 -0.000000268 0.000002010 -0.000002395 36 1 -0.000000137 0.000001471 -0.000002688 37 1 0.000000110 0.000000661 -0.000004025 38 1 -0.000000461 0.000001559 0.000001878 39 1 -0.000000631 0.000002916 0.000000848 40 1 0.000000330 -0.000001598 0.000000104 41 1 -0.000000788 0.000003480 0.000001022 42 1 0.000000445 -0.000003131 0.000003458 43 1 0.000000925 -0.000003768 -0.000002087 44 1 -0.000000604 0.000001022 0.000006231 45 1 0.000000639 -0.000002383 -0.000002446 46 1 -0.000000359 0.000001948 -0.000000762 47 1 0.000000336 -0.000000983 -0.000002229 48 1 -0.000000674 0.000003366 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000045 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 3.18D-12 DEPred=-1.56D-11 R=-2.04D-01 Trust test=-2.04D-01 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.80468538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 -0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 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2.10960 A59 2.25230 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 -0.00000 0.00000 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D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 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 0.000009 0.000004 NO Predicted change in Energy=-6.059691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550206 2.613108 2 9 0 -3.555642 -0.925060 1.740157 3 9 0 -6.938565 -0.986898 -1.491878 4 8 0 -0.783425 0.307284 -1.221399 5 7 0 -2.204361 2.004698 0.784787 6 7 0 1.569345 -1.036720 0.238606 7 7 0 -1.995107 2.742741 -0.324933 8 7 0 -3.830431 3.466172 0.764854 9 7 0 8.697231 0.779552 -1.731510 10 6 0 -1.506737 -0.179290 -0.116401 11 6 0 -0.867491 -1.537579 0.291259 12 6 0 -1.388225 0.834170 1.047349 13 6 0 -2.976245 -0.397451 -0.489807 14 6 0 -0.783592 -2.491030 -0.903360 15 6 0 0.498883 -1.349170 0.899715 16 6 0 -3.934664 -0.764745 0.452946 17 6 0 -3.420151 -0.237133 -1.803064 18 6 0 2.669324 -0.932460 1.066500 19 6 0 -5.270033 -0.968943 0.152486 20 6 0 -4.751854 -0.432987 -2.158333 21 6 0 -3.307309 2.438464 1.413070 22 6 0 2.416520 -1.173436 2.389559 23 6 0 -5.651662 -0.795628 -1.169328 24 6 0 3.974134 -0.574149 0.479259 25 6 0 -2.994024 3.608055 -0.292394 26 6 0 5.158276 -0.666235 1.223032 27 6 0 4.034633 -0.132328 -0.848736 28 6 0 6.375586 -0.316924 0.660466 29 6 0 5.247482 0.217992 -1.422706 30 6 0 6.421311 0.127353 -0.666632 31 6 0 7.682001 0.488602 -1.256381 32 1 0 -1.519269 -1.969134 1.058042 33 1 0 -0.343976 1.144543 1.132549 34 1 0 -1.719498 0.407361 1.993878 35 1 0 -0.125530 -2.073267 -1.665985 36 1 0 -1.773743 -2.651106 -1.336020 37 1 0 -0.383470 -3.455173 -0.582690 38 1 0 -1.026872 1.242025 -1.341401 39 1 0 -2.694946 0.040106 -2.559030 40 1 0 -5.980308 -1.249797 0.919838 41 1 0 -5.093311 -0.309550 -3.178872 42 1 0 -3.675439 1.985360 2.323091 43 1 0 3.095857 -1.143135 3.228501 44 1 0 -3.115515 4.364845 -1.053978 45 1 0 5.135487 -1.024461 2.246404 46 1 0 3.117848 -0.065203 -1.422366 47 1 0 7.289725 -0.391388 1.238457 48 1 0 5.291193 0.562077 -2.449930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531025 4.239654 6.295539 0.000000 5 N 4.975603 3.364843 6.045291 2.987483 0.000000 6 N 2.561240 5.341592 8.682257 3.077903 4.877437 7 N 5.885742 4.489168 6.301567 2.864136 1.349064 8 N 7.045228 4.506622 5.880746 4.817470 2.186414 9 N 9.345177 12.848776 15.737086 9.506108 11.255107 10 C 3.802549 2.863737 5.661177 1.407464 2.463458 11 C 2.834410 3.114584 6.351438 2.387200 3.818183 12 C 3.569848 2.876207 6.369478 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826786 14 C 3.953187 4.138200 6.363368 2.816329 5.007994 15 C 1.744521 4.162377 7.820908 2.981154 4.309196 16 C 5.225498 1.351396 3.585403 3.725988 3.282360 17 C 6.219727 3.611926 3.610847 2.754460 3.633308 18 C 2.534987 6.261315 9.942827 4.323531 5.697286 19 C 6.536943 2.337041 2.342702 4.862712 4.317487 20 C 7.373944 4.107466 2.352166 4.144185 4.592818 21 C 5.820447 3.388502 5.775626 4.225203 1.341412 22 C 1.715252 6.012497 10.130052 5.046899 5.833384 23 C 7.480776 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642678 11.096970 5.128697 6.702060 25 C 7.009171 4.999581 6.173473 4.079815 2.086778 26 C 4.698378 8.733085 12.401901 6.498215 7.844385 27 C 4.972929 8.058726 11.025198 4.852404 6.794139 28 C 6.073655 10.008239 13.503632 7.428492 8.889369 29 C 6.290337 9.423654 12.245664 6.034926 7.974667 30 C 6.755901 10.316966 13.431637 7.228303 8.946131 31 C 8.189584 11.715899 14.696718 8.467440 10.208089 32 H 2.789338 2.387925 6.069238 3.304451 4.041703 33 H 3.266256 3.868751 7.410753 2.536768 2.078903 34 H 3.217810 2.282793 6.429084 3.350262 2.061184 35 H 4.400583 4.968485 6.901301 2.509483 5.192073 36 H 4.818518 3.951868 5.428560 3.121849 5.134177 37 H 3.891701 4.675442 7.063163 3.837186 5.915728 38 H 5.159557 4.537282 6.319720 0.973349 2.547318 39 H 6.419037 4.489471 4.494647 2.348309 3.909145 40 H 6.954448 2.580191 2.608400 5.832409 4.986758 41 H 8.326221 5.190388 2.590311 4.773605 5.423318 42 H 5.678127 2.970640 5.834064 4.872688 2.128573 43 H 2.451377 6.819469 11.090357 6.078993 6.631207 44 H 7.964967 5.998666 6.591557 4.682998 3.127547 45 H 4.424012 8.706428 12.639577 6.988041 8.073754 46 H 4.904938 7.434808 10.098801 3.924164 6.122248 47 H 6.774502 10.870073 14.500124 8.468458 9.802281 48 H 7.116494 9.901257 12.364634 6.202837 8.290228 6 7 8 9 10 6 N 0.000000 7 N 5.225631 0.000000 8 N 7.050571 2.253753 0.000000 9 N 7.614917 10.961690 13.053431 0.000000 10 C 3.213020 2.969892 4.411979 10.375399 0.000000 11 C 2.488334 4.469044 5.834452 10.047119 1.555562 12 C 3.591868 2.427778 3.601611 10.461427 1.547728 13 C 4.647756 3.294029 4.151072 11.798186 1.531822 14 C 2.992560 5.403213 6.895972 10.063227 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514891 4.082823 4.243679 12.912067 2.561590 17 C 5.450030 3.618739 4.525152 12.160169 2.551339 18 C 1.380665 6.099189 7.854029 6.862616 4.405225 19 C 6.840256 4.972894 4.702945 14.201800 3.854640 20 C 6.787294 4.587619 4.959585 13.510377 3.842477 21 C 6.102297 2.198889 1.322884 12.519958 3.526184 22 C 2.315815 6.493640 7.949215 7.761746 4.760263 23 C 7.360933 5.157853 5.022040 14.446036 4.320756 24 C 2.460670 6.876069 8.793008 5.387731 5.527266 25 C 6.533011 1.321992 1.355537 12.114327 4.072712 26 C 3.739891 8.073921 9.903715 4.831544 6.815688 27 C 2.842162 6.700609 8.798415 4.832249 5.589750 28 C 4.878117 8.966664 10.885104 3.509109 7.921709 29 C 4.226458 7.748197 9.886586 3.508771 6.890844 30 C 5.071104 8.820040 10.876354 2.595985 7.953033 31 C 6.475042 9.979738 12.061816 1.158054 9.283240 32 H 3.328725 4.933641 5.913542 10.941378 2.140798 33 H 3.036090 2.721162 4.204821 9.491021 2.159728 34 H 3.997855 3.302552 3.914442 11.069114 2.200615 35 H 2.752180 5.337384 7.093705 9.272755 2.809999 36 H 4.032608 5.492257 6.787101 11.025748 2.769231 37 H 3.215109 6.409209 7.848722 10.085227 3.494362 38 H 3.798611 2.054953 4.152479 9.742907 1.936758 39 H 5.212532 3.575640 4.906676 11.446102 2.725144 40 H 7.583320 5.776820 5.185206 15.052510 4.715148 41 H 7.523225 5.201953 5.603921 13.908991 4.717967 42 H 6.402016 3.226325 2.155210 13.075807 3.916644 43 H 3.358726 7.324264 8.676908 7.724884 5.770723 44 H 7.266057 2.101914 2.151016 12.363428 4.910843 45 H 4.092527 8.464571 10.136491 5.635981 7.100444 46 H 2.469926 5.935589 8.095253 5.651433 4.806802 47 H 5.842850 9.923460 11.779767 3.488965 8.902716 48 H 4.861741 7.896903 10.098149 3.487767 7.225430 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889627 3.861742 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548722 3.660775 1.395492 3.583429 4.888811 18 C 3.670999 4.425500 5.880542 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723229 4.816231 2.436807 4.643016 6.145021 21 C 4.797926 2.527923 3.431175 6.002908 5.394145 22 C 3.914102 4.506450 6.162371 4.777038 2.434717 23 C 5.056886 5.074130 2.788933 5.161708 6.512799 24 C 4.940130 5.573238 7.019835 5.312441 3.585361 25 C 5.598245 3.473894 4.010408 6.515991 6.180260 26 C 6.159328 6.718538 8.317241 6.569416 4.720263 27 C 5.225433 5.825517 7.025064 5.364863 4.127871 28 C 7.354487 7.858209 9.422651 7.643698 5.971466 29 C 6.588824 7.107281 8.299322 6.631921 5.513513 30 C 7.537652 8.026591 9.413859 7.669589 6.301485 31 C 8.921571 9.364592 10.722450 8.981598 7.721616 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189939 2.642580 34 H 2.721695 1.089874 2.897556 4.203639 3.033778 35 H 2.160619 4.172502 3.509747 1.090490 2.738070 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722374 38 H 3.227567 2.450112 2.685731 3.766533 3.750310 39 H 3.735349 3.917145 2.133605 3.577872 4.908518 40 H 5.159344 5.044444 3.426075 5.645403 6.479985 41 H 5.604232 5.735565 3.423560 5.339521 6.999166 42 H 4.942065 2.860788 3.752207 6.229834 5.529019 43 H 4.948849 5.364155 7.159070 5.825738 3.494276 44 H 6.457700 4.456991 4.797619 7.243174 7.037809 45 H 6.334164 6.888473 8.583717 6.863479 4.839122 46 H 4.581193 5.216613 6.173979 4.623336 3.728218 47 H 8.291629 8.766146 10.410430 8.612451 6.866412 48 H 7.060600 7.544509 8.550632 6.972543 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402347 4.185101 6.870472 4.129380 4.804878 22 C 6.652446 7.247171 1.368381 8.008084 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745840 1.475048 9.258362 9.116999 25 C 4.534504 4.153213 7.384876 5.130989 4.785573 26 C 9.126023 9.106636 2.508039 10.487485 10.473715 27 C 8.099631 7.516351 2.484433 9.395700 8.888632 28 C 10.322057 10.101080 3.778905 11.674914 11.479504 29 C 9.423144 8.687904 3.763852 10.700849 10.047469 30 C 10.454450 9.913562 4.266656 11.771166 11.286220 31 C 11.808454 11.139271 5.704570 13.109712 12.500544 32 H 2.766012 3.846961 4.314984 3.986056 4.811903 33 H 4.123140 4.470985 3.660367 5.449164 5.722577 34 H 2.941984 4.210032 4.681550 4.229804 5.209819 35 H 4.551000 3.774216 4.071748 5.567071 4.933132 36 H 3.380582 2.959064 5.335419 4.155643 3.803340 37 H 4.574049 4.589829 4.289926 5.531756 5.540671 38 H 3.962583 2.851110 4.918154 5.012434 4.165156 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335824 4.693591 7.095683 3.997770 5.204827 43 H 7.568032 8.282262 2.213722 8.915174 9.545096 44 H 5.408745 4.672486 8.125407 5.877652 5.188101 45 H 9.249410 9.498265 2.735434 10.614256 10.840252 46 H 7.331035 6.551330 2.673530 8.582159 7.912592 47 H 11.258034 11.134455 4.655150 12.619842 12.511575 48 H 9.762355 8.771812 4.633909 10.984357 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756482 8.826322 0.000000 24 C 7.935191 2.536642 9.768461 0.000000 25 C 2.091578 7.702566 5.217708 8.163425 0.000000 26 C 9.018947 3.022461 11.072258 1.401382 9.328777 27 C 8.101164 3.766796 9.714271 1.400870 7.981354 28 C 10.095396 4.404269 12.175056 2.421977 10.203088 29 C 9.282056 4.948109 10.949108 2.422059 8.982904 30 C 10.213346 5.202952 12.118633 2.791746 10.045092 31 C 11.475751 6.616687 13.395649 4.229677 11.164129 32 H 4.769701 4.230427 4.838901 5.697232 5.924831 33 H 3.245653 3.817517 6.102002 4.693269 3.888716 34 H 2.642699 4.445461 5.187964 5.972846 4.134719 35 H 6.321393 4.870231 5.693607 4.863813 6.510947 36 H 5.984400 5.798427 4.302190 6.375506 6.461838 37 H 6.875089 4.677663 5.930529 5.330736 7.535812 38 H 3.770805 5.622408 5.056710 5.623465 3.250877 39 H 4.680245 7.217222 3.372224 7.354260 4.237612 40 H 4.581645 8.524824 2.163075 9.987068 5.829763 41 H 5.641571 9.388891 2.141564 9.781129 5.299660 42 H 1.081186 6.862534 4.882247 8.274465 3.152496 43 H 7.558054 1.079927 9.796977 2.941675 8.488650 44 H 3.135929 8.551837 5.751158 8.775398 1.080509 45 H 9.163357 2.726806 11.317340 2.162018 9.695084 46 H 7.455916 4.031230 8.803513 2.146726 7.219740 47 H 10.969762 5.068014 13.169674 3.406306 11.139773 48 H 9.611338 5.890366 11.100873 3.406729 9.087231 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805468 6.152682 8.075680 7.531703 8.391816 33 H 5.793262 4.972737 6.892842 6.217092 7.073955 34 H 7.003613 6.440633 8.236077 7.761941 8.569101 35 H 6.184236 4.662842 7.124720 5.846222 6.978722 36 H 7.651232 6.349718 8.708957 7.585304 8.679103 37 H 6.461406 5.534593 7.555057 6.775352 7.690682 38 H 6.962316 5.267865 7.825227 6.357891 7.561299 39 H 8.745056 6.945651 9.631572 8.025275 9.311011 40 H 11.157981 10.231112 12.393775 11.563096 12.578299 41 H 11.162393 9.422330 12.094468 10.502115 11.793589 42 H 9.288467 8.601762 10.444517 9.837332 10.692755 43 H 2.915976 4.304288 4.246652 5.302441 5.276822 44 H 9.947470 8.449338 10.720974 9.341952 10.443057 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399617 3.328942 0.000000 34 H 9.947813 2.561955 1.782522 0.000000 35 H 8.227302 3.061646 4.270107 4.699878 0.000000 36 H 9.963695 2.502274 4.748160 4.521658 1.777465 37 H 9.003280 2.488042 4.909277 4.831444 1.774747 38 H 8.741816 4.038728 2.568323 3.507205 3.450932 39 H 10.468003 4.301450 4.513823 4.670690 3.444672 40 H 13.943338 4.520776 6.127508 4.696194 6.453140 41 H 12.943787 5.786141 6.577152 6.217228 5.484375 42 H 12.001848 4.678401 3.636345 2.534594 6.707237 43 H 6.618871 5.166484 4.632380 5.207301 5.932831 44 H 11.473996 6.864978 4.778355 5.186518 7.124875 45 H 4.587330 6.825716 5.997481 7.007475 6.639660 46 H 4.600625 5.592873 4.469374 5.940872 3.822456 47 H 2.674412 8.950989 7.787406 9.076054 8.139441 48 H 2.673186 8.068166 6.702877 8.301877 6.074578 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801384 0.000000 39 H 3.096287 4.633122 2.389498 0.000000 40 H 4.974712 6.200474 5.988231 4.955803 0.000000 41 H 4.460776 6.230386 4.724363 2.501723 4.297704 42 H 6.205027 6.991425 4.582135 5.346072 4.212811 43 H 6.842648 5.654769 6.600750 8.272181 9.365793 44 H 7.148669 8.296919 3.767896 4.598416 6.605088 45 H 7.950924 6.661158 7.482244 9.248847 11.196940 46 H 5.533716 4.945319 4.346735 5.923822 9.469194 47 H 9.689205 8.460571 8.859429 10.691152 13.301585 48 H 7.840833 7.199075 6.450513 8.003922 11.903150 41 42 43 44 45 41 H 0.000000 42 H 6.127689 0.000000 43 H 10.431288 7.513834 0.000000 44 H 5.502437 4.168940 9.341232 0.000000 45 H 11.600562 9.311140 2.266868 10.393083 0.000000 46 H 8.400484 8.023840 4.774201 7.656099 4.295454 47 H 13.147587 11.272097 4.702545 11.668163 2.461194 48 H 10.446483 10.257093 6.322328 9.331799 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304186066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000877 -0.000003687 -0.000002070 2 9 0.000000532 -0.000002443 -0.000000118 3 9 -0.000000297 0.000001274 0.000000673 4 8 -0.000000366 0.000001569 0.000000717 5 7 -0.000000018 -0.000001153 0.000002841 6 7 0.000000275 -0.000000380 -0.000001555 7 7 -0.000000155 0.000000222 0.000004053 8 7 -0.000000044 -0.000001096 0.000005453 9 7 -0.000000482 0.000002754 -0.000001172 10 6 -0.000000072 0.000000059 0.000000285 11 6 0.000000200 -0.000000408 -0.000001538 12 6 0.000000159 -0.000001312 0.000001442 13 6 -0.000000094 0.000000384 0.000000371 14 6 -0.000000033 0.000001025 -0.000002719 15 6 0.000000196 -0.000000727 -0.000001542 16 6 0.000000159 -0.000000848 0.000000179 17 6 -0.000000452 0.000001907 0.000000671 18 6 0.000000455 -0.000001375 -0.000001744 19 6 0.000000110 -0.000000606 0.000000260 20 6 -0.000000523 0.000002249 0.000000797 21 6 0.000000221 -0.000002080 0.000004017 22 6 0.000000623 -0.000002288 -0.000001962 23 6 -0.000000242 0.000000991 0.000000540 24 6 0.000000152 -0.000000369 -0.000001616 25 6 -0.000000359 -0.000000158 0.000005144 26 6 0.000000306 -0.000001119 -0.000002068 27 6 -0.000000213 0.000001316 -0.000001013 28 6 0.000000181 -0.000000393 -0.000001880 29 6 -0.000000429 0.000002142 -0.000000955 30 6 -0.000000148 0.000001282 -0.000001397 31 6 -0.000000382 0.000002095 -0.000001225 32 1 0.000000405 -0.000001458 -0.000001907 33 1 0.000000166 -0.000001412 0.000001577 34 1 0.000000474 -0.000002594 0.000001039 35 1 -0.000000267 0.000002008 -0.000002390 36 1 -0.000000154 0.000001490 -0.000002679 37 1 0.000000103 0.000000663 -0.000004015 38 1 -0.000000414 0.000001520 0.000001899 39 1 -0.000000670 0.000002889 0.000000848 40 1 0.000000325 -0.000001596 0.000000103 41 1 -0.000000787 0.000003477 0.000001028 42 1 0.000000407 -0.000003139 0.000003495 43 1 0.000000890 -0.000003678 -0.000002075 44 1 -0.000000609 0.000001044 0.000006224 45 1 0.000000659 -0.000002401 -0.000002453 46 1 -0.000000349 0.000001974 -0.000000767 47 1 0.000000351 -0.000001008 -0.000002235 48 1 -0.000000666 0.000003397 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000069 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 1.27D-11 DEPred=-6.06D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-9.82591977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 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2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 -0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 -0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 0.00000 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0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00001 0.00001 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.193339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758163 -1.550217 2.613111 2 9 0 -3.555640 -0.925045 1.740163 3 9 0 -6.938566 -0.986912 -1.491869 4 8 0 -0.783426 0.307274 -1.221405 5 7 0 -2.204359 2.004703 0.784767 6 7 0 1.569345 -1.036724 0.238609 7 7 0 -1.995113 2.742729 -0.324966 8 7 0 -3.830417 3.466188 0.764837 9 7 0 8.697226 0.779572 -1.731501 10 6 0 -1.506737 -0.179292 -0.116403 11 6 0 -0.867493 -1.537580 0.291266 12 6 0 -1.388223 0.834177 1.047339 13 6 0 -2.976245 -0.397456 -0.489806 14 6 0 -0.783595 -2.491038 -0.903347 15 6 0 0.498883 -1.349170 0.899721 16 6 0 -3.934664 -0.764741 0.452951 17 6 0 -3.420153 -0.237149 -1.803064 18 6 0 2.669325 -0.932463 1.066502 19 6 0 -5.270033 -0.968941 0.152494 20 6 0 -4.751855 -0.433007 -2.158330 21 6 0 -3.307294 2.438486 1.413060 22 6 0 2.416520 -1.173432 2.389563 23 6 0 -5.651663 -0.795638 -1.169321 24 6 0 3.974134 -0.574151 0.479261 25 6 0 -2.994024 3.608051 -0.292425 26 6 0 5.158284 -0.666303 1.223013 27 6 0 4.034622 -0.132258 -0.848710 28 6 0 6.375593 -0.316986 0.660449 29 6 0 5.247470 0.218069 -1.422677 30 6 0 6.421308 0.127364 -0.666626 31 6 0 7.681998 0.488619 -1.256372 32 1 0 -1.519271 -1.969129 1.058051 33 1 0 -0.343974 1.144550 1.132535 34 1 0 -1.719496 0.407376 1.993872 35 1 0 -0.125530 -2.073282 -1.665974 36 1 0 -1.773746 -2.651112 -1.336008 37 1 0 -0.383478 -3.455181 -0.582670 38 1 0 -1.026875 1.242014 -1.341414 39 1 0 -2.694947 0.040081 -2.559033 40 1 0 -5.980308 -1.249788 0.919850 41 1 0 -5.093313 -0.309580 -3.178871 42 1 0 -3.675416 1.985397 2.323092 43 1 0 3.095858 -1.143123 3.228504 44 1 0 -3.115520 4.364830 -1.054019 45 1 0 5.135501 -1.024590 2.246364 46 1 0 3.117830 -0.065083 -1.422324 47 1 0 7.289739 -0.391502 1.238421 48 1 0 5.291174 0.562210 -2.449883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445422 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531035 4.239654 6.295540 0.000000 5 N 4.975624 3.364842 6.045291 2.987481 0.000000 6 N 2.561240 5.341592 8.682257 3.077905 4.877438 7 N 5.885763 4.489161 6.301556 2.864128 1.349064 8 N 7.045247 4.506628 5.880766 4.817473 2.186413 9 N 9.345175 12.848771 15.737086 9.506105 11.255093 10 C 3.802559 2.863737 5.661177 1.407464 2.463456 11 C 2.834410 3.114585 6.351436 2.387201 3.818183 12 C 3.569867 2.876207 6.369478 2.406367 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826784 14 C 3.953181 4.138202 6.363365 2.816330 5.007992 15 C 1.744520 4.162377 7.820907 2.981157 4.309198 16 C 5.225503 1.351396 3.585403 3.725988 3.282358 17 C 6.219732 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261315 9.942826 4.323535 5.697290 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373948 4.107466 2.352166 4.144186 4.592819 21 C 5.820465 3.388512 5.775647 4.225207 1.341412 22 C 1.715253 6.012497 10.130052 5.046903 5.833390 23 C 7.480778 3.588196 1.340426 4.991879 4.852244 24 C 3.981016 7.642676 11.096970 5.128698 6.702058 25 C 7.009192 4.999578 6.173473 4.079813 2.086777 26 C 4.698377 8.733091 12.401901 6.498226 7.844415 27 C 4.972927 8.058713 11.025196 4.852389 6.794096 28 C 6.073654 10.008242 13.503633 7.428501 8.889391 29 C 6.290334 9.423642 12.245662 6.034913 7.974624 30 C 6.755899 10.316962 13.431637 7.228301 8.946121 31 C 8.189582 11.715894 14.696719 8.467438 10.208076 32 H 2.789337 2.387925 6.069234 3.304452 4.041704 33 H 3.266280 3.868751 7.410754 2.536766 2.078903 34 H 3.217828 2.282793 6.429084 3.350261 2.061184 35 H 4.400577 4.968488 6.901302 2.509485 5.192072 36 H 4.818514 3.951871 5.428556 3.121846 5.134173 37 H 3.891690 4.675442 7.063156 3.837187 5.915726 38 H 5.159572 4.537281 6.319718 0.973349 2.547314 39 H 6.419041 4.489470 4.494647 2.348309 3.909145 40 H 6.954450 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423319 42 H 5.678142 2.970660 5.834097 4.872695 2.128573 43 H 2.451379 6.819469 11.090356 6.078995 6.631211 44 H 7.964988 5.998661 6.591550 4.682995 3.127547 45 H 4.424012 8.706440 12.639577 6.988059 8.073811 46 H 4.904935 7.434787 10.098797 3.924132 6.122169 47 H 6.774502 10.870081 14.500126 8.468472 9.802321 48 H 7.116492 9.901239 12.364631 6.202815 8.290160 6 7 8 9 10 6 N 0.000000 7 N 5.225633 0.000000 8 N 7.050572 2.253753 0.000000 9 N 7.614917 10.961681 13.053408 0.000000 10 C 3.213020 2.969885 4.411984 10.375395 0.000000 11 C 2.488334 4.469039 5.834457 10.047120 1.555562 12 C 3.591869 2.427778 3.601611 10.461415 1.547727 13 C 4.647756 3.294017 4.151082 11.798184 1.531823 14 C 2.992561 5.403204 6.895978 10.063235 2.546838 15 C 1.296372 4.946060 6.476782 8.869482 2.534489 16 C 5.514891 4.082812 4.243690 12.912063 2.561590 17 C 5.450030 3.618727 4.525168 12.160169 2.551340 18 C 1.380664 6.099197 7.854030 6.862615 4.405227 19 C 6.840256 4.972882 4.702960 14.201798 3.854640 20 C 6.787294 4.587608 4.959604 13.510378 3.842477 21 C 6.102297 2.198889 1.322885 12.519935 3.526191 22 C 2.315815 6.493650 7.949217 7.761743 4.760265 23 C 7.360933 5.157842 5.022058 14.446036 4.320756 24 C 2.460670 6.876073 8.793003 5.387730 5.527266 25 C 6.533013 1.321992 1.355537 12.114312 4.072711 26 C 3.739886 8.073960 9.903745 4.831544 6.815696 27 C 2.842168 6.700565 8.798364 4.832249 5.589736 28 C 4.878114 8.966695 10.885125 3.509109 7.921716 29 C 4.226463 7.748155 9.886533 3.508771 6.890832 30 C 5.071105 8.820035 10.876337 2.595985 7.953030 31 C 6.475042 9.979730 12.061795 1.158054 9.283236 32 H 3.328725 4.933636 5.913548 10.941379 2.140798 33 H 3.036092 2.721166 4.204818 9.491007 2.159727 34 H 3.997855 3.302551 3.914441 11.069102 2.200615 35 H 2.752179 5.337378 7.093712 9.272761 2.810000 36 H 4.032608 5.492243 6.787106 11.025755 2.769229 37 H 3.215112 6.409201 7.848727 10.085243 3.494362 38 H 3.798615 2.054945 4.152480 9.742903 1.936758 39 H 5.212532 3.575630 4.906690 11.446103 2.725144 40 H 7.583320 5.776810 5.185219 15.052507 4.715148 41 H 7.523225 5.201942 5.603942 13.908993 4.717967 42 H 6.402015 3.226326 2.155210 13.075780 3.916654 43 H 3.358726 7.324274 8.676906 7.724877 5.770724 44 H 7.266060 2.101914 2.151016 12.363415 4.910840 45 H 4.092517 8.464638 10.136553 5.635982 7.100459 46 H 2.469938 5.935503 8.095164 5.651433 4.806775 47 H 5.842846 9.923511 11.779810 3.488965 8.902728 48 H 4.861748 7.896830 10.098066 3.487766 7.225410 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889630 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548720 3.660775 1.395492 3.583426 4.888811 18 C 3.670999 4.425503 5.880543 4.269909 2.216366 19 C 4.441280 4.372692 2.449614 4.853834 5.829521 20 C 4.723227 4.816232 2.436807 4.643012 6.145020 21 C 4.797932 2.527923 3.431189 6.002916 5.394148 22 C 3.914102 4.506455 6.162372 4.777037 2.434717 23 C 5.056884 5.074130 2.788933 5.161705 6.512798 24 C 4.940130 5.573236 7.019835 5.312443 3.585361 25 C 5.598245 3.473894 4.010406 6.515989 6.180263 26 C 6.159323 6.718560 8.317247 6.569399 4.720259 27 C 5.225439 5.825483 7.025056 5.364891 4.127874 28 C 7.354484 7.858225 9.422656 7.643686 5.971464 29 C 6.588830 7.107249 8.299314 6.631947 5.513516 30 C 7.537653 8.026583 9.413857 7.669596 6.301485 31 C 8.921572 9.364582 10.722448 8.981606 7.721616 32 H 1.094993 2.806388 2.643633 2.158864 2.117159 33 H 2.859306 1.092724 3.455232 4.189939 2.642584 34 H 2.721696 1.089874 2.897556 4.203641 3.033780 35 H 2.160619 4.172502 3.509749 1.090490 2.738068 36 H 2.170086 4.239837 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722375 38 H 3.227568 2.450111 2.685729 3.766533 3.750315 39 H 3.735346 3.917146 2.133604 3.577866 4.908518 40 H 5.159343 5.044444 3.426075 5.645402 6.479984 41 H 5.604230 5.735566 3.423561 5.339516 6.999165 42 H 4.942076 2.860788 3.752229 6.229848 5.529023 43 H 4.948850 5.364157 7.159071 5.825739 3.494277 44 H 6.457698 4.456991 4.797614 7.243169 7.037812 45 H 6.334153 6.888516 8.583726 6.863443 4.839115 46 H 4.581204 5.216552 6.173963 4.623388 3.728224 47 H 8.291624 8.766175 10.410439 8.612430 6.866409 48 H 7.060609 7.544459 8.550619 6.972584 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767541 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402361 4.185118 6.870471 4.129398 4.804899 22 C 6.652446 7.247172 1.368380 8.008084 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745841 1.475048 9.258361 9.117000 25 C 4.534501 4.153213 7.384881 5.130987 4.785574 26 C 9.126028 9.106640 2.508038 10.487488 10.473718 27 C 8.099622 7.516346 2.484433 9.395694 8.888630 28 C 10.322061 10.101084 3.778904 11.674916 11.479507 29 C 9.423136 8.687900 3.763851 10.700843 10.047467 30 C 10.454447 9.913562 4.266655 11.771164 11.286220 31 C 11.808451 11.139271 5.704569 13.109710 12.500545 32 H 2.766012 3.846958 4.314983 3.986054 4.811900 33 H 4.123140 4.470986 3.660371 5.449164 5.722578 34 H 2.941983 4.210032 4.681552 4.229804 5.209820 35 H 4.551002 3.774217 4.071745 5.567073 4.933133 36 H 3.380582 2.959056 5.335418 4.155642 3.803333 37 H 4.574046 4.589823 4.289927 5.531752 5.540664 38 H 3.962581 2.851109 4.918161 5.012432 4.165156 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839241 2.167384 8.869595 3.400585 1.083204 42 H 3.335850 4.693616 7.095679 3.997801 5.204857 43 H 7.568032 8.282262 2.213721 8.915174 9.545096 44 H 5.408738 4.672482 8.125414 5.877645 5.188095 45 H 9.249419 9.498270 2.735432 10.614261 10.840254 46 H 7.331019 6.551319 2.673530 8.582148 7.912586 47 H 11.258041 11.134461 4.655150 12.619847 12.511579 48 H 9.762342 8.771805 4.633909 10.984347 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756502 8.826322 0.000000 24 C 7.935184 2.536641 9.768461 0.000000 25 C 2.091578 7.702573 5.217707 8.163426 0.000000 26 C 9.018971 3.022464 11.072260 1.401382 9.328814 27 C 8.101115 3.766791 9.714267 1.400870 7.981305 28 C 10.095412 4.404270 12.175058 2.421976 10.203117 29 C 9.282007 4.948103 10.949105 2.422059 8.982854 30 C 10.213328 5.202949 12.118633 2.791746 10.045082 31 C 11.475730 6.616684 13.395648 4.229676 11.164116 32 H 4.769709 4.230427 4.838898 5.697233 5.924831 33 H 3.245648 3.817524 6.102003 4.693267 3.888716 34 H 2.642698 4.445465 5.187964 5.972843 4.134718 35 H 6.321401 4.870229 5.693608 4.863812 6.510947 36 H 5.984409 5.798427 4.302186 6.375508 6.461832 37 H 6.875096 4.677664 5.930522 5.330742 7.535810 38 H 3.770807 5.622414 5.056709 5.623469 3.250874 39 H 4.680260 7.217224 3.372224 7.354261 4.237613 40 H 4.581662 8.524823 2.163075 9.987067 5.829760 41 H 5.641592 9.388892 2.141564 9.781130 5.299662 42 H 1.081186 6.862529 4.882280 8.274455 3.152496 43 H 7.558050 1.079927 9.796976 2.941672 8.488655 44 H 3.135930 8.551846 5.751152 8.775401 1.080509 45 H 9.163410 2.726814 11.317342 2.162018 9.695153 46 H 7.455835 4.031222 8.803506 2.146726 7.219649 47 H 10.969796 5.068017 13.169678 3.406306 11.139824 48 H 9.611264 5.890359 11.100868 3.406729 9.087148 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805462 6.152688 8.075676 7.531709 8.391817 33 H 5.793291 4.972694 6.892861 6.217052 7.073945 34 H 7.003632 6.440602 8.236090 7.761911 8.569092 35 H 6.184216 4.662870 7.124705 5.846248 6.978727 36 H 7.651216 6.349743 8.708945 7.585328 8.679108 37 H 6.461382 5.534637 7.555042 6.775393 7.690695 38 H 6.962338 5.267840 7.825246 6.357867 7.561297 39 H 8.745061 6.945647 9.631576 8.025271 9.311012 40 H 11.157983 10.231105 12.393776 11.563090 12.578296 41 H 11.162395 9.422329 12.094471 10.502115 11.793591 42 H 9.288484 8.601714 10.444526 9.837283 10.692733 43 H 2.915982 4.304277 4.246654 5.302430 5.276816 44 H 9.947512 8.449289 10.721008 9.341902 10.443049 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399604 3.328945 0.000000 34 H 9.947802 2.561958 1.782522 0.000000 35 H 8.227308 3.061646 4.270107 4.699879 0.000000 36 H 9.963702 2.502275 4.748159 4.521659 1.777465 37 H 9.003295 2.488040 4.909279 4.831445 1.774747 38 H 8.741813 4.038729 2.568322 3.507204 3.450934 39 H 10.468004 4.301446 4.513824 4.670691 3.444671 40 H 13.943335 4.520774 6.127508 4.696194 6.453142 41 H 12.943789 5.786137 6.577153 6.217229 5.484374 42 H 12.001823 4.678415 3.636338 2.534593 6.707250 43 H 6.618865 5.166486 4.632384 5.207302 5.932829 44 H 11.473985 6.864975 4.778356 5.186517 7.124872 45 H 4.587331 6.825704 5.997536 7.007514 6.639623 46 H 4.600625 5.592885 4.469296 5.940819 3.822514 47 H 2.674411 8.950983 7.787441 9.076079 8.139417 48 H 2.673186 8.068175 6.702815 8.301832 6.074621 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096276 4.633115 2.389499 0.000000 40 H 4.974712 6.200470 5.988229 4.955803 0.000000 41 H 4.460767 6.230377 4.724363 2.501723 4.297704 42 H 6.205045 6.991437 4.582138 5.346093 4.212842 43 H 6.842650 5.654772 6.600755 8.272182 9.365792 44 H 7.148659 8.296914 3.767892 4.598413 6.605082 45 H 7.950891 6.661106 7.482281 9.248853 11.196944 46 H 5.533761 4.945396 4.346680 5.923812 9.469182 47 H 9.689184 8.460541 8.859458 10.691159 13.301589 48 H 7.840871 7.199138 6.450471 8.003915 11.903140 41 42 43 44 45 41 H 0.000000 42 H 6.127719 0.000000 43 H 10.431288 7.513825 0.000000 44 H 5.502433 4.168940 9.341240 0.000000 45 H 11.600562 9.311185 2.266890 10.393157 0.000000 46 H 8.400482 8.023765 4.774186 7.656006 4.295453 47 H 13.147591 11.272124 4.702552 11.668221 2.461196 48 H 10.446483 10.257021 6.322314 9.331712 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300829023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2405 719. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000595 -0.000002192 -0.000001825 2 9 0.000000539 -0.000002386 -0.000000111 3 9 -0.000000336 0.000001279 0.000000650 4 8 -0.000000233 0.000001219 0.000000620 5 7 0.000000146 -0.000001071 0.000003394 6 7 -0.000000081 0.000000242 -0.000001515 7 7 -0.000000331 0.000000509 0.000004156 8 7 0.000000090 -0.000001117 0.000005479 9 7 -0.000000562 0.000002771 -0.000001089 10 6 -0.000000001 -0.000000062 0.000000230 11 6 0.000000192 -0.000000410 -0.000001572 12 6 0.000000262 -0.000001623 0.000001549 13 6 -0.000000101 0.000000298 0.000000427 14 6 -0.000000063 0.000001029 -0.000002757 15 6 0.000000559 -0.000001814 -0.000001896 16 6 0.000000194 -0.000000878 0.000000141 17 6 -0.000000431 0.000001925 0.000000693 18 6 0.000000246 -0.000000712 -0.000001645 19 6 0.000000073 -0.000000609 0.000000238 20 6 -0.000000525 0.000002267 0.000000756 21 6 -0.000000014 -0.000002102 0.000003673 22 6 0.000000795 -0.000003611 -0.000002021 23 6 -0.000000202 0.000000977 0.000000643 24 6 0.000000130 -0.000000208 -0.000001589 25 6 -0.000000501 -0.000000031 0.000004985 26 6 0.000000388 -0.000001154 -0.000002002 27 6 -0.000000172 0.000001317 -0.000001145 28 6 0.000000181 -0.000000307 -0.000001928 29 6 -0.000000357 0.000002083 -0.000001000 30 6 -0.000000226 0.000001300 -0.000001305 31 6 -0.000000272 0.000002034 -0.000001364 32 1 0.000000383 -0.000001388 -0.000001877 33 1 0.000000251 -0.000001481 0.000001602 34 1 0.000000480 -0.000002594 0.000001058 35 1 -0.000000274 0.000001993 -0.000002417 36 1 -0.000000128 0.000001451 -0.000002694 37 1 0.000000122 0.000000651 -0.000004029 38 1 -0.000000459 0.000001553 0.000001858 39 1 -0.000000660 0.000002921 0.000000825 40 1 0.000000331 -0.000001597 0.000000102 41 1 -0.000000779 0.000003485 0.000001018 42 1 0.000000479 -0.000003129 0.000003447 43 1 0.000000913 -0.000003841 -0.000002063 44 1 -0.000000602 0.000001055 0.000006275 45 1 0.000000656 -0.000002358 -0.000002441 46 1 -0.000000360 0.000001937 -0.000000777 47 1 0.000000339 -0.000000975 -0.000002204 48 1 -0.000000672 0.000003353 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006275 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000099 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -8.64D-12 DEPred=-3.19D-11 R= 2.71D-01 Trust test= 2.71D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.20590323D-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: 0.44816 0.55184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 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1.98878 0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 -0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 -0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 -0.00000 0.00000 0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 -0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 -0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 -0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 -0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 -0.00000 0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 -0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 -0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 -0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 -0.00000 -0.00000 0.00000 -0.00000 2.07700 A74 2.10043 -0.00000 -0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 0.00000 0.00000 -0.00000 0.00000 2.08681 A76 2.10246 -0.00000 -0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 0.00000 -0.00000 0.00000 2.08713 A79 2.10315 -0.00000 -0.00000 0.00000 -0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 -0.00000 0.00000 -0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09166 -0.00000 0.00000 -0.00000 0.00000 2.09166 A84 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00622 -0.00000 -0.00001 -0.00000 -0.00001 0.00621 D2 -3.13845 -0.00000 -0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00613 0.00000 0.00001 0.00000 0.00001 -0.00611 D4 3.12662 0.00000 0.00001 0.00000 0.00001 3.12663 D5 -2.90048 0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30042 -0.00000 0.00000 0.00000 0.00000 1.30042 D8 3.02897 -0.00000 -0.00000 -0.00000 -0.00001 3.02896 D9 0.01399 -0.00000 0.00000 -0.00000 0.00000 0.01399 D10 -1.01982 -0.00000 -0.00001 -0.00000 -0.00001 -1.01983 D11 1.05758 -0.00000 -0.00001 -0.00000 -0.00001 1.05757 D12 3.12689 -0.00000 -0.00001 -0.00000 -0.00001 3.12688 D13 1.96659 -0.00000 -0.00001 -0.00000 -0.00002 1.96657 D14 -2.23920 -0.00000 -0.00001 -0.00000 -0.00002 -2.23921 D15 -0.16989 -0.00000 -0.00001 -0.00000 -0.00002 -0.16990 D16 -0.01980 -0.00000 -0.00000 -0.00000 -0.00000 -0.01981 D17 3.12901 0.00000 0.00000 0.00000 0.00000 3.12901 D18 -3.01909 -0.00000 0.00000 0.00000 0.00001 -3.01908 D19 0.12972 0.00000 0.00001 0.00000 0.00001 0.12973 D20 -0.00441 0.00000 0.00001 0.00000 0.00001 -0.00440 D21 3.14041 0.00000 -0.00000 0.00000 -0.00000 3.14041 D22 -0.00052 0.00000 0.00000 -0.00000 0.00000 -0.00052 D23 -3.13489 -0.00000 -0.00000 -0.00000 -0.00000 -3.13490 D24 -0.00405 0.00000 -0.00000 0.00000 0.00000 -0.00405 D25 3.13233 -0.00000 -0.00000 -0.00000 -0.00000 3.13233 D26 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D27 -3.13323 0.00000 -0.00000 0.00000 -0.00000 -3.13323 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92924 0.00000 -0.00000 0.00000 0.00000 -0.92924 D31 1.22419 0.00000 -0.00000 0.00000 0.00000 1.22419 D32 -3.00950 -0.00000 -0.00000 0.00000 -0.00000 -3.00950 D33 -2.99533 -0.00000 -0.00000 0.00000 0.00000 -2.99533 D34 -0.84190 0.00000 -0.00000 0.00000 0.00000 -0.84190 D35 1.20759 -0.00000 -0.00000 0.00000 -0.00000 1.20759 D36 1.16470 0.00000 -0.00000 0.00000 0.00000 1.16470 D37 -2.96506 0.00000 -0.00000 0.00000 0.00000 -2.96506 D38 -0.91556 -0.00000 -0.00000 0.00000 0.00000 -0.91556 D39 1.29046 0.00000 0.00000 0.00000 0.00000 1.29046 D40 -0.78996 -0.00000 0.00000 0.00000 0.00000 -0.78996 D41 -2.90126 0.00000 0.00000 0.00000 0.00000 -2.90126 D42 -2.94496 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.942720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550211 2.613109 2 9 0 -3.555639 -0.925052 1.740160 3 9 0 -6.938567 -0.986903 -1.491870 4 8 0 -0.783425 0.307278 -1.221403 5 7 0 -2.204358 2.004700 0.784777 6 7 0 1.569344 -1.036721 0.238607 7 7 0 -1.995107 2.742736 -0.324949 8 7 0 -3.830425 3.466177 0.764842 9 7 0 8.697228 0.779563 -1.731504 10 6 0 -1.506736 -0.179291 -0.116403 11 6 0 -0.867492 -1.537580 0.291262 12 6 0 -1.388222 0.834173 1.047343 13 6 0 -2.976245 -0.397453 -0.489806 14 6 0 -0.783594 -2.491035 -0.903354 15 6 0 0.498883 -1.349171 0.899718 16 6 0 -3.934663 -0.764742 0.452949 17 6 0 -3.420153 -0.237140 -1.803063 18 6 0 2.669324 -0.932462 1.066501 19 6 0 -5.270033 -0.968941 0.152492 20 6 0 -4.751856 -0.432995 -2.158330 21 6 0 -3.307302 2.438473 1.413062 22 6 0 2.416520 -1.173436 2.389561 23 6 0 -5.651663 -0.795631 -1.169322 24 6 0 3.974133 -0.574149 0.479261 25 6 0 -2.994023 3.608052 -0.292412 26 6 0 5.158280 -0.666268 1.223023 27 6 0 4.034627 -0.132292 -0.848723 28 6 0 6.375589 -0.316955 0.660458 29 6 0 5.247476 0.218032 -1.422691 30 6 0 6.421309 0.127359 -0.666628 31 6 0 7.681999 0.488612 -1.256375 32 1 0 -1.519271 -1.969132 1.058046 33 1 0 -0.343973 1.144546 1.132540 34 1 0 -1.719495 0.407369 1.993875 35 1 0 -0.125531 -2.073275 -1.665981 36 1 0 -1.773745 -2.651111 -1.336014 37 1 0 -0.383474 -3.455177 -0.582681 38 1 0 -1.026872 1.242019 -1.341409 39 1 0 -2.694948 0.040094 -2.559032 40 1 0 -5.980307 -1.249791 0.919847 41 1 0 -5.093314 -0.309563 -3.178870 42 1 0 -3.675429 1.985375 2.323088 43 1 0 3.095857 -1.143132 3.228503 44 1 0 -3.115516 4.364836 -1.054000 45 1 0 5.135494 -1.024526 2.246384 46 1 0 3.117839 -0.065142 -1.422345 47 1 0 7.289731 -0.391445 1.238440 48 1 0 5.291183 0.562146 -2.449906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531030 4.239654 6.295540 0.000000 5 N 4.975611 3.364842 6.045291 2.987482 0.000000 6 N 2.561240 5.341591 8.682257 3.077903 4.877436 7 N 5.885750 4.489165 6.301563 2.864133 1.349064 8 N 7.045236 4.506622 5.880750 4.817470 2.186414 9 N 9.345176 12.848772 15.737087 9.506106 11.255097 10 C 3.802553 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569855 2.876207 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953185 4.138201 6.363368 2.816329 5.007993 15 C 1.744521 4.162375 7.820907 2.981155 4.309196 16 C 5.225499 1.351396 3.585403 3.725988 3.282359 17 C 6.219729 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261313 9.942826 4.323533 5.697286 19 C 6.536943 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592818 21 C 5.820454 3.388504 5.775631 4.225204 1.341412 22 C 1.715252 6.012495 10.130051 5.046902 5.833386 23 C 7.480776 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642675 11.096970 5.128697 6.702057 25 C 7.009180 4.999579 6.173470 4.079813 2.086778 26 C 4.698377 8.733086 12.401901 6.498221 7.844397 27 C 4.972928 8.058718 11.025198 4.852396 6.794115 28 C 6.073655 10.008238 13.503633 7.428496 8.889377 29 C 6.290336 9.423646 12.245664 6.034919 7.974643 30 C 6.755900 10.316962 13.431638 7.228302 8.946123 31 C 8.189583 11.715895 14.696719 8.467439 10.208080 32 H 2.789338 2.387924 6.069235 3.304451 4.041703 33 H 3.266266 3.868751 7.410754 2.536767 2.078903 34 H 3.217816 2.282793 6.429084 3.350262 2.061184 35 H 4.400581 4.968486 6.901302 2.509483 5.192072 36 H 4.818516 3.951870 5.428560 3.121848 5.134175 37 H 3.891696 4.675442 7.063161 3.837186 5.915727 38 H 5.159564 4.537282 6.319720 0.973349 2.547316 39 H 6.419039 4.489471 4.494647 2.348309 3.909145 40 H 6.954447 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423318 42 H 5.678132 2.970646 5.834073 4.872690 2.128573 43 H 2.451378 6.819467 11.090356 6.078995 6.631209 44 H 7.964976 5.998663 6.591551 4.682996 3.127547 45 H 4.424012 8.706432 12.639577 6.988051 8.073781 46 H 4.904936 7.434796 10.098800 3.924148 6.122206 47 H 6.774502 10.870075 14.500125 8.468465 9.802298 48 H 7.116493 9.901246 12.364634 6.202826 8.290191 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050569 2.253753 0.000000 9 N 7.614917 10.961683 13.053418 0.000000 10 C 3.213019 2.969889 4.411979 10.375396 0.000000 11 C 2.488334 4.469042 5.834453 10.047120 1.555562 12 C 3.591866 2.427778 3.601611 10.461419 1.547727 13 C 4.647756 3.294024 4.151073 11.798185 1.531822 14 C 2.992561 5.403209 6.895972 10.063232 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514890 4.082818 4.243680 12.912064 2.561590 17 C 5.450031 3.618734 4.525155 12.160170 2.551339 18 C 1.380664 6.099191 7.854028 6.862615 4.405225 19 C 6.840255 4.972889 4.702948 14.201799 3.854640 20 C 6.787294 4.587615 4.959588 13.510379 3.842477 21 C 6.102294 2.198889 1.322884 12.519945 3.526186 22 C 2.315815 6.493645 7.949216 7.761745 4.760264 23 C 7.360933 5.157849 5.022043 14.446036 4.320756 24 C 2.460670 6.876068 8.793004 5.387731 5.527265 25 C 6.533010 1.321992 1.355537 12.114318 4.072710 26 C 3.739889 8.073938 9.903729 4.831544 6.815692 27 C 2.842165 6.700584 8.798387 4.832249 5.589742 28 C 4.878115 8.966677 10.885114 3.509109 7.921712 29 C 4.226460 7.748173 9.886558 3.508771 6.890837 30 C 5.071104 8.820034 10.876344 2.595985 7.953030 31 C 6.475042 9.979731 12.061804 1.158054 9.283238 32 H 3.328725 4.933639 5.913543 10.941379 2.140798 33 H 3.036088 2.721163 4.204821 9.491011 2.159728 34 H 3.997852 3.302551 3.914442 11.069105 2.200615 35 H 2.752181 5.337381 7.093706 9.272759 2.809999 36 H 4.032609 5.492252 6.787101 11.025752 2.769230 37 H 3.215111 6.409205 7.848722 10.085235 3.494362 38 H 3.798612 2.054950 4.152479 9.742904 1.936758 39 H 5.212533 3.575636 4.906678 11.446104 2.725144 40 H 7.583319 5.776816 5.185208 15.052508 4.715148 41 H 7.523225 5.201949 5.603925 13.908994 4.717967 42 H 6.402013 3.226326 2.155210 13.075792 3.916647 43 H 3.358726 7.324269 8.676908 7.724881 5.770724 44 H 7.266056 2.101914 2.151016 12.363419 4.910840 45 H 4.092522 8.464602 10.136522 5.635981 7.100451 46 H 2.469932 5.935543 8.095206 5.651433 4.806788 47 H 5.842848 9.923482 11.779788 3.488965 8.902722 48 H 4.861745 7.896863 10.098105 3.487766 7.225419 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548721 3.660775 1.395492 3.583429 4.888811 18 C 3.670999 4.425500 5.880542 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829520 20 C 4.723228 4.816231 2.436807 4.643015 6.145021 21 C 4.797927 2.527923 3.431178 6.002910 5.394145 22 C 3.914102 4.506451 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512798 24 C 4.940130 5.573235 7.019834 5.312442 3.585361 25 C 5.598244 3.473894 4.010405 6.515988 6.180260 26 C 6.159326 6.718547 8.317244 6.569408 4.720261 27 C 5.225436 5.825497 7.025060 5.364877 4.127872 28 C 7.354486 7.858215 9.422653 7.643693 5.971465 29 C 6.588827 7.107263 8.299318 6.631935 5.513514 30 C 7.537652 8.026585 9.413858 7.669593 6.301485 31 C 8.921572 9.364585 10.722449 8.981603 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189938 2.642581 34 H 2.721695 1.089874 2.897556 4.203640 3.033778 35 H 2.160619 4.172501 3.509749 1.090490 2.738070 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766533 3.750312 39 H 3.735348 3.917146 2.133605 3.577870 4.908519 40 H 5.159343 5.044443 3.426075 5.645403 6.479983 41 H 5.604231 5.735565 3.423560 5.339520 6.999166 42 H 4.942068 2.860788 3.752213 6.229838 5.529019 43 H 4.948849 5.364155 7.159070 5.825738 3.494277 44 H 6.457698 4.456991 4.797615 7.243171 7.037810 45 H 6.334159 6.888493 8.583721 6.863461 4.839119 46 H 4.581199 5.216580 6.173971 4.623363 3.728221 47 H 8.291626 8.766158 10.410434 8.612441 6.866411 48 H 7.060604 7.544481 8.550625 6.972564 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767541 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402350 4.185105 6.870470 4.129384 4.804883 22 C 6.652445 7.247171 1.368380 8.008083 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745841 1.475048 9.258361 9.117000 25 C 4.534500 4.153210 7.384877 5.130986 4.785570 26 C 9.126025 9.106638 2.508039 10.487486 10.473717 27 C 8.099626 7.516350 2.484433 9.395697 8.888632 28 C 10.322058 10.101083 3.778905 11.674914 11.479506 29 C 9.423139 8.687903 3.763851 10.700846 10.047469 30 C 10.454447 9.913563 4.266656 11.771164 11.286221 31 C 11.808452 11.139272 5.704570 13.109710 12.500545 32 H 2.766011 3.846959 4.314984 3.986054 4.811901 33 H 4.123140 4.470985 3.660367 5.449164 5.722577 34 H 2.941984 4.210032 4.681548 4.229804 5.209820 35 H 4.551001 3.774217 4.071747 5.567073 4.933133 36 H 3.380583 2.959062 5.335419 4.155644 3.803338 37 H 4.574048 4.589828 4.289927 5.531755 5.540669 38 H 3.962582 2.851110 4.918157 5.012434 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335831 4.693598 7.095680 3.997778 5.204835 43 H 7.568031 8.282262 2.213721 8.915173 9.545096 44 H 5.408740 4.672482 8.125409 5.877647 5.188095 45 H 9.249413 9.498268 2.735433 10.614257 10.840253 46 H 7.331027 6.551325 2.673530 8.582153 7.912590 47 H 11.258036 11.134459 4.655150 12.619844 12.511578 48 H 9.762348 8.771809 4.633909 10.984352 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756487 8.826322 0.000000 24 C 7.935186 2.536642 9.768461 0.000000 25 C 2.091578 7.702569 5.217705 8.163424 0.000000 26 C 9.018958 3.022462 11.072259 1.401382 9.328794 27 C 8.101137 3.766794 9.714269 1.400870 7.981327 28 C 10.095403 4.404269 12.175057 2.421977 10.203101 29 C 9.282030 4.948106 10.949107 2.422059 8.982877 30 C 10.213336 5.202951 12.118633 2.791746 10.045085 31 C 11.475739 6.616686 13.395649 4.229676 11.164121 32 H 4.769703 4.230427 4.838899 5.697232 5.924830 33 H 3.245652 3.817521 6.102002 4.693265 3.888716 34 H 2.642699 4.445461 5.187964 5.972841 4.134719 35 H 6.321395 4.870231 5.693609 4.863814 6.510945 36 H 5.984402 5.798426 4.302190 6.375508 6.461834 37 H 6.875090 4.677662 5.930527 5.330739 7.535810 38 H 3.770805 5.622411 5.056710 5.623466 3.250875 39 H 4.680248 7.217224 3.372224 7.354261 4.237609 40 H 4.581649 8.524822 2.163075 9.987067 5.829760 41 H 5.641576 9.388892 2.141564 9.781131 5.299657 42 H 1.081186 6.862532 4.882256 8.274459 3.152496 43 H 7.558053 1.079927 9.796976 2.941673 8.488653 44 H 3.135930 8.551842 5.751153 8.775397 1.080509 45 H 9.163383 2.726810 11.317340 2.162018 9.695117 46 H 7.455873 4.031226 8.803510 2.146726 7.219692 47 H 10.969778 5.068015 13.169676 3.406306 11.139797 48 H 9.611299 5.890362 11.100871 3.406729 9.087187 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152685 8.075678 7.531706 8.391817 33 H 5.793274 4.972712 6.892849 6.217068 7.073947 34 H 7.003620 6.440614 8.236081 7.761923 8.569094 35 H 6.184227 4.662858 7.124713 5.846236 6.978726 36 H 7.651225 6.349731 8.708951 7.585317 8.679106 37 H 6.461394 5.534615 7.555049 6.775373 7.690688 38 H 6.962326 5.267851 7.825235 6.357877 7.561297 39 H 8.745060 6.945650 9.631575 8.025274 9.311012 40 H 11.157981 10.231107 12.393774 11.563092 12.578296 41 H 11.162395 9.422331 12.094471 10.502117 11.793592 42 H 9.288475 8.601736 10.444521 9.837306 10.692743 43 H 2.915979 4.304283 4.246653 5.302436 5.276819 44 H 9.947490 8.449311 10.720989 9.341925 10.443051 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399608 3.328943 0.000000 34 H 9.947804 2.561956 1.782522 0.000000 35 H 8.227306 3.061646 4.270106 4.699878 0.000000 36 H 9.963699 2.502274 4.748160 4.521659 1.777465 37 H 9.003288 2.488041 4.909277 4.831444 1.774747 38 H 8.741813 4.038729 2.568322 3.507204 3.450933 39 H 10.468005 4.301448 4.513823 4.670691 3.444673 40 H 13.943336 4.520774 6.127508 4.696194 6.453141 41 H 12.943790 5.786139 6.577152 6.217228 5.484376 42 H 12.001835 4.678405 3.636343 2.534593 6.707241 43 H 6.618868 5.166485 4.632382 5.207300 5.932830 44 H 11.473989 6.864975 4.778355 5.186518 7.124872 45 H 4.587330 6.825710 5.997506 7.007492 6.639643 46 H 4.600625 5.592879 4.469332 5.940843 3.822486 47 H 2.674411 8.950986 7.787421 9.076064 8.139430 48 H 2.673186 8.068170 6.702843 8.301852 6.074601 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801384 0.000000 39 H 3.096283 4.633120 2.389499 0.000000 40 H 4.974713 6.200473 5.988231 4.955803 0.000000 41 H 4.460773 6.230383 4.724364 2.501723 4.297704 42 H 6.205032 6.991428 4.582135 5.346078 4.212819 43 H 6.842648 5.654769 6.600753 8.272182 9.365791 44 H 7.148663 8.296916 3.767894 4.598412 6.605084 45 H 7.950908 6.661132 7.482262 9.248851 11.196941 46 H 5.533740 4.945358 4.346706 5.923818 9.469187 47 H 9.689195 8.460556 8.859442 10.691157 13.301586 48 H 7.840853 7.199107 6.450490 8.003920 11.903144 41 42 43 44 45 41 H 0.000000 42 H 6.127697 0.000000 43 H 10.431288 7.513831 0.000000 44 H 5.502432 4.168940 9.341237 0.000000 45 H 11.600563 9.311162 2.266879 10.393119 0.000000 46 H 8.400485 8.023800 4.774194 7.656050 4.295454 47 H 13.147590 11.272110 4.702548 11.668190 2.461195 48 H 10.446485 10.257055 6.322321 9.331753 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305256440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3357 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2337 1763. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000754 -0.000003240 -0.000002036 2 9 0.000000540 -0.000002426 -0.000000036 3 9 -0.000000240 0.000001286 0.000000689 4 8 -0.000000322 0.000001369 0.000000648 5 7 0.000000197 -0.000001270 0.000003110 6 7 0.000000212 -0.000000242 -0.000001514 7 7 -0.000000250 0.000000325 0.000003791 8 7 0.000000133 -0.000001241 0.000005258 9 7 -0.000000487 0.000002757 -0.000001161 10 6 0.000000082 0.000000005 0.000000266 11 6 0.000000249 -0.000000459 -0.000001542 12 6 0.000000235 -0.000001446 0.000001465 13 6 0.000000005 0.000000395 0.000000364 14 6 -0.000000038 0.000001009 -0.000002722 15 6 0.000000235 -0.000001022 -0.000001622 16 6 0.000000020 -0.000000916 0.000000239 17 6 -0.000000553 0.000001927 0.000000521 18 6 0.000000405 -0.000001124 -0.000001702 19 6 0.000000063 -0.000000596 0.000000199 20 6 -0.000000545 0.000002235 0.000000847 21 6 -0.000000104 -0.000001773 0.000003906 22 6 0.000000716 -0.000002688 -0.000002020 23 6 -0.000000227 0.000000997 0.000000532 24 6 0.000000108 -0.000000331 -0.000001621 25 6 -0.000000528 0.000000026 0.000005457 26 6 0.000000342 -0.000001121 -0.000002074 27 6 -0.000000187 0.000001323 -0.000001048 28 6 0.000000181 -0.000000385 -0.000001879 29 6 -0.000000445 0.000002125 -0.000000949 30 6 -0.000000190 0.000001271 -0.000001352 31 6 -0.000000337 0.000002096 -0.000001265 32 1 0.000000399 -0.000001429 -0.000001904 33 1 0.000000215 -0.000001424 0.000001590 34 1 0.000000444 -0.000002605 0.000001076 35 1 -0.000000265 0.000002014 -0.000002400 36 1 -0.000000163 0.000001478 -0.000002693 37 1 0.000000101 0.000000672 -0.000004022 38 1 -0.000000473 0.000001581 0.000001904 39 1 -0.000000629 0.000002907 0.000000853 40 1 0.000000345 -0.000001591 0.000000104 41 1 -0.000000770 0.000003476 0.000001044 42 1 0.000000448 -0.000003171 0.000003513 43 1 0.000000907 -0.000003729 -0.000002067 44 1 -0.000000575 0.000000993 0.000006254 45 1 0.000000658 -0.000002409 -0.000002441 46 1 -0.000000343 0.000001980 -0.000000763 47 1 0.000000345 -0.000001012 -0.000002238 48 1 -0.000000665 0.000003403 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000043 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 6.37D-12 DEPred=-3.94D-11 R=-1.61D-01 Trust test=-1.61D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.33762719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57960 0.42040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71730 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 0.00000 2.26350 A6 1.95010 0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 -0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 0.00000 -0.00000 1.88191 A21 1.92743 -0.00000 -0.00000 0.00000 0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 0.00000 1.89553 A36 1.98878 -0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 -0.00000 0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 -0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 -0.00000 -0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 -0.00000 0.00000 2.07644 A47 2.20326 -0.00000 -0.00000 0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 A49 2.11464 -0.00000 -0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 -0.00000 0.00000 0.00000 2.12642 A51 2.06685 0.00000 -0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 -0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 -0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 -0.00000 0.00000 -0.00000 1.92124 A58 2.10960 -0.00000 0.00000 -0.00000 0.00000 2.10960 A59 2.25230 -0.00000 -0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 -0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 -0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 0.00000 -0.00000 0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 -0.00000 0.00000 -0.00000 2.12476 A68 2.15756 -0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09992 0.00000 -0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 0.00000 -0.00000 0.00000 -0.00000 2.10574 A73 2.07700 0.00000 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D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.304102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550209 2.613110 2 9 0 -3.555639 -0.925046 1.740163 3 9 0 -6.938569 -0.986904 -1.491864 4 8 0 -0.783426 0.307272 -1.221407 5 7 0 -2.204354 2.004701 0.784770 6 7 0 1.569343 -1.036721 0.238608 7 7 0 -1.995105 2.742734 -0.324958 8 7 0 -3.830418 3.466181 0.764835 9 7 0 8.697226 0.779571 -1.731500 10 6 0 -1.506736 -0.179294 -0.116405 11 6 0 -0.867493 -1.537582 0.291263 12 6 0 -1.388219 0.834174 1.047338 13 6 0 -2.976246 -0.397455 -0.489806 14 6 0 -0.783595 -2.491040 -0.903351 15 6 0 0.498882 -1.349172 0.899718 16 6 0 -3.934664 -0.764740 0.452952 17 6 0 -3.420155 -0.237147 -1.803063 18 6 0 2.669323 -0.932461 1.066502 19 6 0 -5.270034 -0.968938 0.152496 20 6 0 -4.751858 -0.433001 -2.158327 21 6 0 -3.307296 2.438477 1.413057 22 6 0 2.416519 -1.173437 2.389561 23 6 0 -5.651665 -0.795633 -1.169318 24 6 0 3.974132 -0.574148 0.479262 25 6 0 -2.994018 3.608052 -0.292420 26 6 0 5.158281 -0.666287 1.223018 27 6 0 4.034623 -0.132269 -0.848714 28 6 0 6.375590 -0.316972 0.660454 29 6 0 5.247472 0.218056 -1.422682 30 6 0 6.421308 0.127364 -0.666625 31 6 0 7.681998 0.488618 -1.256372 32 1 0 -1.519272 -1.969132 1.058048 33 1 0 -0.343970 1.144545 1.132534 34 1 0 -1.719491 0.407372 1.993871 35 1 0 -0.125531 -2.073281 -1.665978 36 1 0 -1.773746 -2.651116 -1.336011 37 1 0 -0.383475 -3.455182 -0.582675 38 1 0 -1.026873 1.242012 -1.341416 39 1 0 -2.694950 0.040084 -2.559033 40 1 0 -5.980308 -1.249785 0.919853 41 1 0 -5.093317 -0.309573 -3.178868 42 1 0 -3.675422 1.985382 2.323084 43 1 0 3.095857 -1.143132 3.228503 44 1 0 -3.115511 4.364835 -1.054010 45 1 0 5.135497 -1.024563 2.246373 46 1 0 3.117832 -0.065104 -1.422331 47 1 0 7.289734 -0.391478 1.238430 48 1 0 5.291177 0.562187 -2.449891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741152 4.679107 0.000000 4 O 4.531031 4.239654 6.295539 0.000000 5 N 4.975610 3.364842 6.045292 2.987483 0.000000 6 N 2.561240 5.341590 8.682257 3.077903 4.877432 7 N 5.885751 4.489164 6.301564 2.864134 1.349064 8 N 7.045234 4.506622 5.880753 4.817471 2.186414 9 N 9.345176 12.848769 15.737088 9.506105 11.255089 10 C 3.802553 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387200 3.818183 12 C 3.569855 2.876207 6.369478 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826786 14 C 3.953184 4.138204 6.363370 2.816328 5.007993 15 C 1.744521 4.162375 7.820906 2.981156 4.309195 16 C 5.225497 1.351396 3.585403 3.725988 3.282359 17 C 6.219729 3.611927 3.610847 2.754460 3.633309 18 C 2.534987 6.261311 9.942826 4.323534 5.697283 19 C 6.536941 2.337041 2.342702 4.862712 4.317487 20 C 7.373944 4.107466 2.352166 4.144185 4.592820 21 C 5.820452 3.388504 5.775633 4.225205 1.341412 22 C 1.715253 6.012494 10.130051 5.046904 5.833386 23 C 7.480774 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642673 11.096970 5.128698 6.702051 25 C 7.009179 4.999579 6.173473 4.079815 2.086778 26 C 4.698378 8.733086 12.401901 6.498224 7.844402 27 C 4.972927 8.058713 11.025198 4.852391 6.794097 28 C 6.073655 10.008238 13.503633 7.428499 8.889379 29 C 6.290335 9.423641 12.245664 6.034915 7.974626 30 C 6.755899 10.316959 13.431638 7.228301 8.946116 31 C 8.189582 11.715892 14.696720 8.467438 10.208072 32 H 2.789338 2.387926 6.069234 3.304451 4.041704 33 H 3.266266 3.868751 7.410754 2.536767 2.078903 34 H 3.217814 2.282792 6.429084 3.350262 2.061184 35 H 4.400581 4.968489 6.901305 2.509482 5.192072 36 H 4.818516 3.951874 5.428562 3.121846 5.134177 37 H 3.891695 4.675445 7.063163 3.837186 5.915727 38 H 5.159565 4.537281 6.319719 0.973349 2.547317 39 H 6.419039 4.489471 4.494647 2.348309 3.909146 40 H 6.954445 2.580191 2.608400 5.832409 4.986757 41 H 8.326221 5.190388 2.590311 4.773605 5.423319 42 H 5.678130 2.970645 5.834076 4.872691 2.128573 43 H 2.451378 6.819466 11.090355 6.078998 6.631208 44 H 7.964975 5.998663 6.591555 4.682998 3.127547 45 H 4.424013 8.706433 12.639576 6.988056 8.073793 46 H 4.904935 7.434789 10.098800 3.924137 6.122178 47 H 6.774503 10.870076 14.500126 8.468469 9.802306 48 H 7.116492 9.901240 12.364634 6.202819 8.290167 6 7 8 9 10 6 N 0.000000 7 N 5.225627 0.000000 8 N 7.050565 2.253753 0.000000 9 N 7.614917 10.961675 13.053408 0.000000 10 C 3.213018 2.969889 4.411980 10.375394 0.000000 11 C 2.488334 4.469043 5.834453 10.047120 1.555562 12 C 3.591862 2.427778 3.601612 10.461412 1.547727 13 C 4.647755 3.294025 4.151075 11.798184 1.531823 14 C 2.992562 5.403210 6.895974 10.063235 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534487 16 C 5.514890 4.082818 4.243682 12.912063 2.561590 17 C 5.450031 3.618736 4.525158 12.160171 2.551339 18 C 1.380664 6.099189 7.854024 6.862615 4.405225 19 C 6.840255 4.972889 4.702949 14.201798 3.854640 20 C 6.787294 4.587616 4.959592 13.510381 3.842477 21 C 6.102290 2.198889 1.322884 12.519935 3.526187 22 C 2.315815 6.493646 7.949215 7.761744 4.760265 23 C 7.360933 5.157850 5.022046 14.446037 4.320756 24 C 2.460670 6.876064 8.792998 5.387731 5.527264 25 C 6.533007 1.321992 1.355537 12.114308 4.072711 26 C 3.739887 8.073944 9.903734 4.831544 6.815693 27 C 2.842166 6.700566 8.798367 4.832249 5.589737 28 C 4.878115 8.966681 10.885116 3.509109 7.921713 29 C 4.226462 7.748155 9.886538 3.508771 6.890832 30 C 5.071104 8.820028 10.876335 2.595985 7.953029 31 C 6.475042 9.979723 12.061794 1.158054 9.283236 32 H 3.328725 4.933640 5.913544 10.941379 2.140798 33 H 3.036082 2.721164 4.204821 9.491003 2.159728 34 H 3.997848 3.302552 3.914442 11.069098 2.200615 35 H 2.752182 5.337382 7.093708 9.272762 2.809999 36 H 4.032609 5.492253 6.787104 11.025755 2.769230 37 H 3.215114 6.409206 7.848724 10.085240 3.494362 38 H 3.798611 2.054951 4.152480 9.742902 1.936758 39 H 5.212533 3.575638 4.906682 11.446106 2.725144 40 H 7.583319 5.776816 5.185209 15.052507 4.715148 41 H 7.523226 5.201951 5.603929 13.908997 4.717967 42 H 6.402009 3.226326 2.155210 13.075782 3.916647 43 H 3.358726 7.324270 8.676907 7.724879 5.770724 44 H 7.266054 2.101914 2.151016 12.363409 4.910842 45 H 4.092520 8.464617 10.136536 5.635981 7.100455 46 H 2.469935 5.935512 8.095175 5.651433 4.806779 47 H 5.842847 9.923492 11.779797 3.488965 8.902724 48 H 4.861747 7.896836 10.098076 3.487766 7.225412 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507546 2.889626 3.861742 2.489914 0.000000 16 C 3.167170 3.064996 1.393648 3.840430 4.494161 17 C 3.548721 3.660775 1.395492 3.583429 4.888811 18 C 3.670999 4.425496 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829520 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797928 2.527923 3.431180 6.002912 5.394144 22 C 3.914102 4.506451 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161710 6.512798 24 C 4.940130 5.573230 7.019834 5.312444 3.585360 25 C 5.598245 3.473894 4.010408 6.515990 6.180260 26 C 6.159324 6.718550 8.317245 6.569403 4.720260 27 C 5.225437 5.825483 7.025057 5.364887 4.127873 28 C 7.354485 7.858216 9.422654 7.643689 5.971464 29 C 6.588829 7.107249 8.299315 6.631943 5.513515 30 C 7.537653 8.026578 9.413857 7.669595 6.301485 31 C 8.921572 9.364578 10.722448 8.981605 7.721616 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642579 34 H 2.721695 1.089874 2.897556 4.203640 3.033776 35 H 2.160619 4.172501 3.509750 1.090490 2.738070 36 H 2.170086 4.239838 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766532 3.750313 39 H 3.735347 3.917146 2.133605 3.577869 4.908519 40 H 5.159344 5.044443 3.426075 5.645406 6.479983 41 H 5.604231 5.735566 3.423560 5.339520 6.999165 42 H 4.942069 2.860788 3.752214 6.229840 5.529017 43 H 4.948849 5.364155 7.159070 5.825738 3.494277 44 H 6.457699 4.456991 4.797618 7.243173 7.037810 45 H 6.334156 6.888502 8.583723 6.863451 4.839116 46 H 4.581202 5.216557 6.173965 4.623380 3.728223 47 H 8.291624 8.766163 10.410436 8.612435 6.866409 48 H 7.060607 7.544463 8.550621 6.972577 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767541 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402351 4.185108 6.870466 4.129386 4.804886 22 C 6.652444 7.247172 1.368380 8.008082 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745841 1.475048 9.258360 9.117001 25 C 4.534502 4.153215 7.384874 5.130988 4.785575 26 C 9.126025 9.106640 2.508038 10.487486 10.473718 27 C 8.099623 7.516349 2.484433 9.395695 8.888632 28 C 10.322058 10.101084 3.778904 11.674915 11.479507 29 C 9.423136 8.687902 3.763851 10.700844 10.047469 30 C 10.454446 9.913564 4.266655 11.771164 11.286222 31 C 11.808451 11.139273 5.704570 13.109710 12.500547 32 H 2.766011 3.846958 4.314983 3.986054 4.811900 33 H 4.123140 4.470986 3.660362 5.449164 5.722578 34 H 2.941983 4.210032 4.681545 4.229804 5.209820 35 H 4.551004 3.774219 4.071748 5.567076 4.933135 36 H 3.380587 2.959062 5.335420 4.155648 3.803339 37 H 4.574051 4.589828 4.289928 5.531757 5.540670 38 H 3.962582 2.851110 4.918157 5.012433 4.165156 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335832 4.693601 7.095675 3.997780 5.204838 43 H 7.568030 8.282263 2.213721 8.915172 9.545096 44 H 5.408742 4.672486 8.125406 5.877649 5.188100 45 H 9.249415 9.498270 2.735432 10.614258 10.840254 46 H 7.331022 6.551323 2.673530 8.582150 7.912589 47 H 11.258037 11.134461 4.655150 12.619845 12.511580 48 H 9.762344 8.771808 4.633909 10.984349 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838241 0.000000 23 C 4.756489 8.826321 0.000000 24 C 7.935180 2.536642 9.768461 0.000000 25 C 2.091578 7.702569 5.217708 8.163419 0.000000 26 C 9.018962 3.022463 11.072259 1.401382 9.328800 27 C 8.101119 3.766792 9.714269 1.400870 7.981307 28 C 10.095405 4.404269 12.175058 2.421977 10.203104 29 C 9.282011 4.948105 10.949106 2.422059 8.982857 30 C 10.213327 5.202950 12.118634 2.791746 10.045077 31 C 11.475730 6.616685 13.395650 4.229676 11.164111 32 H 4.769704 4.230426 4.838898 5.697232 5.924831 33 H 3.245652 3.817520 6.102002 4.693259 3.888716 34 H 2.642699 4.445459 5.187964 5.972836 4.134719 35 H 6.321396 4.870230 5.693611 4.863815 6.510947 36 H 5.984405 5.798426 4.302192 6.375509 6.461837 37 H 6.875092 4.677661 5.930529 5.330741 7.535812 38 H 3.770806 5.622414 5.056710 5.623465 3.250876 39 H 4.680251 7.217225 3.372224 7.354262 4.237614 40 H 4.581650 8.524821 2.163075 9.987065 5.829761 41 H 5.641579 9.388892 2.141564 9.781132 5.299663 42 H 1.081186 6.862529 4.882259 8.274452 3.152496 43 H 7.558051 1.079927 9.796975 2.941673 8.488653 44 H 3.135929 8.551842 5.751157 8.775393 1.080509 45 H 9.163395 2.726812 11.317341 2.162018 9.695133 46 H 7.455845 4.031224 8.803509 2.146726 7.219660 47 H 10.969785 5.068016 13.169677 3.406306 11.139807 48 H 9.611273 5.890361 11.100870 3.406729 9.087157 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805463 6.152687 8.075677 7.531708 8.391817 33 H 5.793278 4.972694 6.892850 6.217051 7.073939 34 H 7.003621 6.440601 8.236080 7.761910 8.569087 35 H 6.184222 4.662868 7.124710 5.846245 6.978728 36 H 7.651220 6.349740 8.708948 7.585325 8.679109 37 H 6.461387 5.534629 7.555044 6.775385 7.690692 38 H 6.962331 5.267841 7.825240 6.357869 7.561295 39 H 8.745062 6.945650 9.631577 8.025275 9.311014 40 H 11.157981 10.231105 12.393774 11.563090 12.578295 41 H 11.162397 9.422332 12.094473 10.502118 11.793594 42 H 9.288477 8.601718 10.444521 9.837288 10.692733 43 H 2.915981 4.304280 4.246654 5.302433 5.276818 44 H 9.947496 8.449291 10.720994 9.341904 10.443043 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399599 3.328944 0.000000 34 H 9.947798 2.561957 1.782522 0.000000 35 H 8.227309 3.061646 4.270105 4.699877 0.000000 36 H 9.963702 2.502274 4.748159 4.521660 1.777465 37 H 9.003292 2.488041 4.909276 4.831444 1.774747 38 H 8.741811 4.038728 2.568323 3.507205 3.450932 39 H 10.468006 4.301446 4.513824 4.670691 3.444673 40 H 13.943335 4.520774 6.127508 4.696194 6.453145 41 H 12.943792 5.786137 6.577152 6.217229 5.484378 42 H 12.001825 4.678406 3.636343 2.534593 6.707242 43 H 6.618867 5.166485 4.632382 5.207299 5.932829 44 H 11.473980 6.864977 4.778355 5.186518 7.124874 45 H 4.587331 6.825706 5.997518 7.007500 6.639632 46 H 4.600625 5.592883 4.469302 5.940823 3.822505 47 H 2.674411 8.950984 7.787427 9.076067 8.139423 48 H 2.673186 8.068173 6.702819 8.301835 6.074614 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801383 0.000000 39 H 3.096281 4.633119 2.389499 0.000000 40 H 4.974718 6.200476 5.988230 4.955803 0.000000 41 H 4.460773 6.230384 4.724364 2.501723 4.297704 42 H 6.205035 6.991429 4.582136 5.346080 4.212821 43 H 6.842648 5.654768 6.600756 8.272184 9.365789 44 H 7.148666 8.296918 3.767895 4.598417 6.605085 45 H 7.950898 6.661116 7.482272 9.248854 11.196941 46 H 5.533755 4.945382 4.346687 5.923816 9.469184 47 H 9.689189 8.460546 8.859450 10.691160 13.301586 48 H 7.840866 7.199126 6.450476 8.003920 11.903142 41 42 43 44 45 41 H 0.000000 42 H 6.127700 0.000000 43 H 10.431289 7.513828 0.000000 44 H 5.502438 4.168940 9.341237 0.000000 45 H 11.600563 9.311173 2.266885 10.393136 0.000000 46 H 8.400486 8.023773 4.774190 7.656017 4.295453 47 H 13.147592 11.272116 4.702551 11.668202 2.461196 48 H 10.446487 10.257031 6.322318 9.331721 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305971563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000877 -0.000003538 -0.000002076 2 9 0.000000513 -0.000002431 -0.000000181 3 9 -0.000000365 0.000001266 0.000000646 4 8 -0.000000343 0.000001532 0.000000695 5 7 -0.000000108 -0.000001123 0.000003050 6 7 0.000000092 -0.000000351 -0.000001561 7 7 -0.000000065 0.000000296 0.000004185 8 7 0.000000002 -0.000001103 0.000005519 9 7 -0.000000557 0.000002733 -0.000001127 10 6 -0.000000129 0.000000009 0.000000278 11 6 0.000000179 -0.000000371 -0.000001530 12 6 0.000000176 -0.000001330 0.000001458 13 6 -0.000000192 0.000000322 0.000000357 14 6 -0.000000036 0.000001017 -0.000002719 15 6 0.000000355 -0.000000792 -0.000001613 16 6 0.000000268 -0.000000837 0.000000116 17 6 -0.000000339 0.000001909 0.000000817 18 6 0.000000321 -0.000001286 -0.000001749 19 6 0.000000162 -0.000000614 0.000000311 20 6 -0.000000531 0.000002265 0.000000729 21 6 0.000000272 -0.000002170 0.000003862 22 6 0.000000626 -0.000002470 -0.000001839 23 6 -0.000000245 0.000000987 0.000000589 24 6 0.000000197 -0.000000351 -0.000001610 25 6 -0.000000494 -0.000000124 0.000005035 26 6 0.000000442 -0.000001053 -0.000002008 27 6 -0.000000185 0.000001303 -0.000001177 28 6 0.000000130 -0.000000321 -0.000001917 29 6 -0.000000327 0.000002064 -0.000000937 30 6 -0.000000208 0.000001277 -0.000001387 31 6 -0.000000325 0.000002100 -0.000001272 32 1 0.000000417 -0.000001447 -0.000001904 33 1 0.000000167 -0.000001423 0.000001588 34 1 0.000000483 -0.000002570 0.000001015 35 1 -0.000000273 0.000002001 -0.000002390 36 1 -0.000000142 0.000001487 -0.000002683 37 1 0.000000103 0.000000653 -0.000004028 38 1 -0.000000408 0.000001512 0.000001876 39 1 -0.000000681 0.000002908 0.000000842 40 1 0.000000314 -0.000001606 0.000000103 41 1 -0.000000800 0.000003489 0.000001003 42 1 0.000000418 -0.000003122 0.000003435 43 1 0.000000903 -0.000003709 -0.000002065 44 1 -0.000000603 0.000001063 0.000006231 45 1 0.000000639 -0.000002338 -0.000002413 46 1 -0.000000358 0.000001911 -0.000000782 47 1 0.000000332 -0.000000949 -0.000002202 48 1 -0.000000672 0.000003327 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000071 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 1.73D-11 DEPred=-8.30D-12 R=-2.08D+00 Trust test=-2.08D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.60770503D-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: 0.33548 0.66452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 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-0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.029315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550217 2.613109 2 9 0 -3.555639 -0.925051 1.740161 3 9 0 -6.938567 -0.986904 -1.491868 4 8 0 -0.783426 0.307276 -1.221404 5 7 0 -2.204357 2.004701 0.784774 6 7 0 1.569344 -1.036723 0.238607 7 7 0 -1.995107 2.742734 -0.324954 8 7 0 -3.830419 3.466182 0.764841 9 7 0 8.697227 0.779569 -1.731502 10 6 0 -1.506736 -0.179292 -0.116404 11 6 0 -0.867493 -1.537581 0.291262 12 6 0 -1.388221 0.834174 1.047341 13 6 0 -2.976245 -0.397454 -0.489806 14 6 0 -0.783595 -2.491037 -0.903353 15 6 0 0.498882 -1.349172 0.899718 16 6 0 -3.934663 -0.764742 0.452950 17 6 0 -3.420154 -0.237142 -1.803063 18 6 0 2.669324 -0.932463 1.066502 19 6 0 -5.270033 -0.968940 0.152493 20 6 0 -4.751857 -0.432997 -2.158329 21 6 0 -3.307298 2.438477 1.413061 22 6 0 2.416519 -1.173438 2.389561 23 6 0 -5.651664 -0.795632 -1.169321 24 6 0 3.974133 -0.574150 0.479261 25 6 0 -2.994021 3.608052 -0.292416 26 6 0 5.158280 -0.666274 1.223022 27 6 0 4.034626 -0.132286 -0.848720 28 6 0 6.375589 -0.316959 0.660457 29 6 0 5.247474 0.218040 -1.422688 30 6 0 6.421308 0.127362 -0.666627 31 6 0 7.681998 0.488616 -1.256374 32 1 0 -1.519271 -1.969132 1.058046 33 1 0 -0.343972 1.144546 1.132538 34 1 0 -1.719494 0.407370 1.993873 35 1 0 -0.125531 -2.073278 -1.665979 36 1 0 -1.773746 -2.651111 -1.336014 37 1 0 -0.383476 -3.455180 -0.582679 38 1 0 -1.026873 1.242017 -1.341411 39 1 0 -2.694949 0.040091 -2.559032 40 1 0 -5.980307 -1.249790 0.919849 41 1 0 -5.093315 -0.309567 -3.178869 42 1 0 -3.675423 1.985382 2.323089 43 1 0 3.095857 -1.143134 3.228503 44 1 0 -3.115514 4.364835 -1.054005 45 1 0 5.135495 -1.024537 2.246381 46 1 0 3.117836 -0.065131 -1.422341 47 1 0 7.289732 -0.391453 1.238437 48 1 0 5.291181 0.562159 -2.449901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531033 4.239654 6.295540 0.000000 5 N 4.975616 3.364844 6.045291 2.987482 0.000000 6 N 2.561240 5.341590 8.682257 3.077904 4.877435 7 N 5.885755 4.489165 6.301562 2.864132 1.349064 8 N 7.045240 4.506626 5.880756 4.817471 2.186414 9 N 9.345176 12.848770 15.737087 9.506105 11.255093 10 C 3.802555 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569860 2.876207 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826785 14 C 3.953183 4.138201 6.363368 2.816329 5.007993 15 C 1.744520 4.162375 7.820907 2.981156 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611927 3.610847 2.754461 3.633308 18 C 2.534987 6.261313 9.942826 4.323534 5.697286 19 C 6.536943 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144186 4.592818 21 C 5.820459 3.388508 5.775636 4.225205 1.341412 22 C 1.715253 6.012495 10.130051 5.046903 5.833387 23 C 7.480776 3.588196 1.340426 4.991879 4.852244 24 C 3.981016 7.642674 11.096970 5.128697 6.702055 25 C 7.009184 4.999580 6.173471 4.079813 2.086778 26 C 4.698377 8.733085 12.401901 6.498222 7.844398 27 C 4.972928 8.058716 11.025198 4.852394 6.794109 28 C 6.073654 10.008238 13.503633 7.428497 8.889377 29 C 6.290335 9.423644 12.245664 6.034918 7.974636 30 C 6.755900 10.316961 13.431638 7.228301 8.946120 31 C 8.189583 11.715894 14.696719 8.467438 10.208076 32 H 2.789337 2.387924 6.069235 3.304451 4.041703 33 H 3.266271 3.868751 7.410754 2.536767 2.078903 34 H 3.217821 2.282793 6.429084 3.350262 2.061184 35 H 4.400579 4.968487 6.901304 2.509484 5.192073 36 H 4.818515 3.951870 5.428559 3.121846 5.134175 37 H 3.891693 4.675442 7.063160 3.837187 5.915727 38 H 5.159567 4.537282 6.319719 0.973349 2.547315 39 H 6.419040 4.489471 4.494647 2.348309 3.909144 40 H 6.954447 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423318 42 H 5.678136 2.970651 5.834080 4.872692 2.128573 43 H 2.451378 6.819466 11.090355 6.078996 6.631209 44 H 7.964981 5.998663 6.591552 4.682995 3.127547 45 H 4.424012 8.706432 12.639577 6.988053 8.073784 46 H 4.904936 7.434793 10.098800 3.924144 6.122197 47 H 6.774502 10.870074 14.500125 8.468466 9.802300 48 H 7.116493 9.901244 12.364633 6.202823 8.290182 6 7 8 9 10 6 N 0.000000 7 N 5.225629 0.000000 8 N 7.050569 2.253753 0.000000 9 N 7.614917 10.961678 13.053411 0.000000 10 C 3.213019 2.969888 4.411981 10.375395 0.000000 11 C 2.488334 4.469042 5.834454 10.047120 1.555562 12 C 3.591865 2.427778 3.601612 10.461416 1.547727 13 C 4.647756 3.294023 4.151077 11.798184 1.531823 14 C 2.992562 5.403208 6.895975 10.063234 2.546838 15 C 1.296372 4.946059 6.476780 8.869482 2.534488 16 C 5.514890 4.082818 4.243685 12.912063 2.561590 17 C 5.450031 3.618733 4.525159 12.160170 2.551340 18 C 1.380664 6.099191 7.854027 6.862615 4.405225 19 C 6.840255 4.972889 4.702953 14.201798 3.854640 20 C 6.787294 4.587614 4.959594 13.510379 3.842477 21 C 6.102294 2.198889 1.322884 12.519939 3.526187 22 C 2.315815 6.493646 7.949216 7.761745 4.760265 23 C 7.360933 5.157848 5.022049 14.446036 4.320756 24 C 2.460670 6.876067 8.793001 5.387731 5.527265 25 C 6.533009 1.321992 1.355537 12.114312 4.072710 26 C 3.739888 8.073940 9.903728 4.831544 6.815692 27 C 2.842165 6.700578 8.798380 4.832249 5.589740 28 C 4.878115 8.966677 10.885112 3.509109 7.921712 29 C 4.226461 7.748166 9.886549 3.508771 6.890835 30 C 5.071104 8.820031 10.876338 2.595985 7.953029 31 C 6.475042 9.979727 12.061798 1.158054 9.283236 32 H 3.328725 4.933639 5.913545 10.941379 2.140798 33 H 3.036087 2.721164 4.204820 9.491007 2.159728 34 H 3.997852 3.302552 3.914442 11.069103 2.200615 35 H 2.752181 5.337381 7.093709 9.272760 2.809999 36 H 4.032609 5.492250 6.787103 11.025754 2.769230 37 H 3.215113 6.409205 7.848724 10.085240 3.494362 38 H 3.798612 2.054948 4.152479 9.742903 1.936758 39 H 5.212534 3.575634 4.906682 11.446104 2.725144 40 H 7.583319 5.776816 5.185213 15.052507 4.715148 41 H 7.523226 5.201948 5.603930 13.908995 4.717967 42 H 6.402012 3.226326 2.155210 13.075786 3.916649 43 H 3.358726 7.324270 8.676907 7.724880 5.770724 44 H 7.266056 2.101914 2.151016 12.363413 4.910840 45 H 4.092522 8.464607 10.136524 5.635981 7.100452 46 H 2.469933 5.935533 8.095196 5.651433 4.806785 47 H 5.842848 9.923485 11.779788 3.488965 8.902722 48 H 4.861745 7.896853 10.098094 3.487766 7.225416 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840428 4.494161 17 C 3.548721 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425499 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829520 20 C 4.723228 4.816231 2.436807 4.643015 6.145021 21 C 4.797929 2.527923 3.431181 6.002912 5.394146 22 C 3.914102 4.506452 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512798 24 C 4.940130 5.573233 7.019834 5.312443 3.585361 25 C 5.598244 3.473894 4.010406 6.515988 6.180260 26 C 6.159325 6.718548 8.317244 6.569407 4.720261 27 C 5.225436 5.825493 7.025059 5.364881 4.127872 28 C 7.354485 7.858215 9.422653 7.643692 5.971465 29 C 6.588827 7.107258 8.299317 6.631938 5.513515 30 C 7.537653 8.026582 9.413857 7.669595 6.301485 31 C 8.921572 9.364582 10.722448 8.981604 7.721616 32 H 1.094993 2.806388 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189938 2.642581 34 H 2.721695 1.089874 2.897556 4.203640 3.033778 35 H 2.160619 4.172501 3.509750 1.090490 2.738069 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722375 38 H 3.227567 2.450111 2.685730 3.766533 3.750313 39 H 3.735348 3.917146 2.133605 3.577870 4.908519 40 H 5.159343 5.044444 3.426075 5.645403 6.479983 41 H 5.604231 5.735565 3.423560 5.339520 6.999166 42 H 4.942071 2.860788 3.752217 6.229841 5.529020 43 H 4.948849 5.364156 7.159070 5.825738 3.494277 44 H 6.457698 4.456991 4.797615 7.243170 7.037810 45 H 6.334158 6.888496 8.583722 6.863459 4.839118 46 H 4.581200 5.216573 6.173969 4.623368 3.728222 47 H 8.291626 8.766159 10.410434 8.612440 6.866410 48 H 7.060605 7.544475 8.550623 6.972569 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767541 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402354 4.185108 6.870469 4.129389 4.804887 22 C 6.652444 7.247172 1.368380 8.008082 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911136 7.745841 1.475048 9.258361 9.117000 25 C 4.534501 4.153211 7.384877 5.130987 4.785571 26 C 9.126025 9.106639 2.508039 10.487486 10.473717 27 C 8.099625 7.516349 2.484433 9.395696 8.888632 28 C 10.322058 10.101083 3.778904 11.674914 11.479506 29 C 9.423138 8.687903 3.763851 10.700845 10.047469 30 C 10.454447 9.913563 4.266656 11.771164 11.286221 31 C 11.808451 11.139272 5.704570 13.109710 12.500545 32 H 2.766011 3.846959 4.314984 3.986054 4.811901 33 H 4.123140 4.470986 3.660366 5.449164 5.722577 34 H 2.941983 4.210032 4.681548 4.229803 5.209820 35 H 4.551002 3.774219 4.071747 5.567074 4.933135 36 H 3.380583 2.959060 5.335419 4.155644 3.803337 37 H 4.574047 4.589827 4.289928 5.531754 5.540668 38 H 3.962582 2.851110 4.918158 5.012433 4.165157 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335837 4.693603 7.095678 3.997785 5.204841 43 H 7.568031 8.282263 2.213721 8.915172 9.545096 44 H 5.408741 4.672482 8.125409 5.877648 5.188096 45 H 9.249414 9.498269 2.735433 10.614258 10.840254 46 H 7.331025 6.551325 2.673530 8.582152 7.912589 47 H 11.258036 11.134459 4.655150 12.619844 12.511578 48 H 9.762347 8.771809 4.633909 10.984351 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756491 8.826322 0.000000 24 C 7.935183 2.536642 9.768461 0.000000 25 C 2.091578 7.702570 5.217706 8.163422 0.000000 26 C 9.018958 3.022463 11.072259 1.401382 9.328795 27 C 8.101131 3.766793 9.714269 1.400870 7.981320 28 C 10.095402 4.404269 12.175057 2.421977 10.203101 29 C 9.282022 4.948106 10.949106 2.422059 8.982869 30 C 10.213331 5.202951 12.118633 2.791746 10.045081 31 C 11.475734 6.616685 13.395649 4.229676 11.164116 32 H 4.769705 4.230426 4.838898 5.697232 5.924830 33 H 3.245651 3.817521 6.102002 4.693263 3.888716 34 H 2.642699 4.445462 5.187964 5.972840 4.134719 35 H 6.321397 4.870230 5.693610 4.863814 6.510946 36 H 5.984405 5.798426 4.302189 6.375508 6.461833 37 H 6.875092 4.677663 5.930526 5.330742 7.535810 38 H 3.770805 5.622413 5.056710 5.623466 3.250874 39 H 4.680251 7.217225 3.372224 7.354262 4.237610 40 H 4.581654 8.524822 2.163075 9.987066 5.829761 41 H 5.641580 9.388892 2.141564 9.781131 5.299658 42 H 1.081186 6.862531 4.882263 8.274455 3.152496 43 H 7.558052 1.079927 9.796975 2.941673 8.488654 44 H 3.135929 8.551843 5.751154 8.775396 1.080509 45 H 9.163385 2.726811 11.317341 2.162018 9.695122 46 H 7.455864 4.031226 8.803510 2.146726 7.219682 47 H 10.969778 5.068016 13.169676 3.406306 11.139799 48 H 9.611289 5.890362 11.100870 3.406729 9.087176 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805464 6.152685 8.075678 7.531707 8.391817 33 H 5.793275 4.972706 6.892849 6.217063 7.073944 34 H 7.003621 6.440611 8.236081 7.761919 8.569092 35 H 6.184225 4.662860 7.124712 5.846239 6.978726 36 H 7.651224 6.349734 8.708951 7.585319 8.679107 37 H 6.461394 5.534621 7.555050 6.775379 7.690692 38 H 6.962328 5.267848 7.825237 6.357874 7.561296 39 H 8.745061 6.945650 9.631576 8.025274 9.311013 40 H 11.157981 10.231106 12.393774 11.563091 12.578296 41 H 11.162396 9.422331 12.094472 10.502117 11.793592 42 H 9.288474 8.601729 10.444518 9.837298 10.692737 43 H 2.915980 4.304282 4.246653 5.302435 5.276819 44 H 9.947491 8.449304 10.720990 9.341917 10.443047 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399604 3.328944 0.000000 34 H 9.947802 2.561957 1.782522 0.000000 35 H 8.227307 3.061646 4.270106 4.699878 0.000000 36 H 9.963700 2.502275 4.748159 4.521659 1.777465 37 H 9.003292 2.488041 4.909277 4.831444 1.774747 38 H 8.741812 4.038729 2.568322 3.507204 3.450933 39 H 10.468005 4.301448 4.513823 4.670691 3.444674 40 H 13.943335 4.520774 6.127508 4.696194 6.453142 41 H 12.943790 5.786138 6.577152 6.217228 5.484377 42 H 12.001828 4.678408 3.636342 2.534593 6.707244 43 H 6.618868 5.166485 4.632383 5.207301 5.932829 44 H 11.473984 6.864976 4.778355 5.186518 7.124873 45 H 4.587330 6.825709 5.997510 7.007495 6.639639 46 H 4.600625 5.592880 4.469323 5.940837 3.822492 47 H 2.674411 8.950986 7.787422 9.076065 8.139428 48 H 2.673186 8.068171 6.702835 8.301846 6.074605 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801384 0.000000 39 H 3.096281 4.633119 2.389499 0.000000 40 H 4.974714 6.200472 5.988231 4.955803 0.000000 41 H 4.460772 6.230382 4.724364 2.501723 4.297704 42 H 6.205036 6.991431 4.582136 5.346082 4.212827 43 H 6.842649 5.654770 6.600754 8.272183 9.365790 44 H 7.148662 8.296915 3.767893 4.598412 6.605085 45 H 7.950906 6.661129 7.482265 9.248852 11.196941 46 H 5.533744 4.945367 4.346700 5.923817 9.469186 47 H 9.689194 8.460556 8.859445 10.691158 13.301586 48 H 7.840857 7.199115 6.450485 8.003920 11.903143 41 42 43 44 45 41 H 0.000000 42 H 6.127703 0.000000 43 H 10.431289 7.513829 0.000000 44 H 5.502433 4.168940 9.341238 0.000000 45 H 11.600563 9.311164 2.266881 10.393124 0.000000 46 H 8.400485 8.023791 4.774193 7.656039 4.295454 47 H 13.147591 11.272109 4.702549 11.668193 2.461195 48 H 10.446485 10.257045 6.322320 9.331741 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303761333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000734 -0.000002875 -0.000001929 2 9 0.000000505 -0.000002401 -0.000000153 3 9 -0.000000334 0.000001279 0.000000656 4 8 -0.000000315 0.000001367 0.000000677 5 7 0.000000037 -0.000001150 0.000003271 6 7 0.000000048 -0.000000066 -0.000001569 7 7 -0.000000377 0.000000176 0.000003886 8 7 -0.000000155 -0.000001425 0.000005223 9 7 -0.000000537 0.000002740 -0.000001132 10 6 -0.000000023 -0.000000009 0.000000254 11 6 0.000000167 -0.000000436 -0.000001563 12 6 0.000000222 -0.000001467 0.000001491 13 6 -0.000000122 0.000000331 0.000000407 14 6 -0.000000052 0.000001028 -0.000002750 15 6 0.000000433 -0.000001300 -0.000001738 16 6 0.000000208 -0.000000865 0.000000166 17 6 -0.000000416 0.000001919 0.000000717 18 6 0.000000279 -0.000001036 -0.000001701 19 6 0.000000118 -0.000000600 0.000000267 20 6 -0.000000518 0.000002262 0.000000763 21 6 0.000000214 -0.000001939 0.000003930 22 6 0.000000722 -0.000002998 -0.000001922 23 6 -0.000000235 0.000000979 0.000000601 24 6 0.000000201 -0.000000282 -0.000001590 25 6 -0.000000247 0.000000327 0.000005369 26 6 0.000000364 -0.000001165 -0.000002010 27 6 -0.000000211 0.000001352 -0.000001108 28 6 0.000000185 -0.000000371 -0.000001898 29 6 -0.000000383 0.000002130 -0.000000978 30 6 -0.000000205 0.000001275 -0.000001367 31 6 -0.000000290 0.000002111 -0.000001291 32 1 0.000000414 -0.000001418 -0.000001908 33 1 0.000000212 -0.000001434 0.000001597 34 1 0.000000478 -0.000002582 0.000001034 35 1 -0.000000274 0.000002000 -0.000002399 36 1 -0.000000133 0.000001472 -0.000002684 37 1 0.000000115 0.000000656 -0.000004022 38 1 -0.000000440 0.000001538 0.000001874 39 1 -0.000000655 0.000002901 0.000000834 40 1 0.000000324 -0.000001594 0.000000102 41 1 -0.000000790 0.000003480 0.000001012 42 1 0.000000461 -0.000003133 0.000003436 43 1 0.000000909 -0.000003763 -0.000002082 44 1 -0.000000600 0.000001032 0.000006227 45 1 0.000000648 -0.000002399 -0.000002466 46 1 -0.000000367 0.000001969 -0.000000763 47 1 0.000000353 -0.000001008 -0.000002227 48 1 -0.000000672 0.000003392 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000040 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -2.86D-11 DEPred=-2.03D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.90876668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71244 0.28756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 -0.00000 2.64823 R41 2.64726 0.00000 -0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 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1.92501 A55 2.13965 -0.00000 -0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 -0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 -0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 0.00000 0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 0.00000 -0.00000 0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 -0.00000 -0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 -0.00000 -0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 -0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 -0.00000 0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 -0.00000 0.00000 0.00000 2.10574 A73 2.07700 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0.00000 -0.82161 D7 1.30042 0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02897 0.00000 0.00000 -0.00000 -0.00000 3.02896 D9 0.01399 0.00000 0.00000 0.00000 0.00000 0.01399 D10 -1.01983 -0.00000 -0.00000 -0.00000 -0.00000 -1.01983 D11 1.05757 -0.00000 -0.00000 -0.00000 -0.00000 1.05757 D12 3.12689 -0.00000 -0.00000 -0.00000 -0.00000 3.12688 D13 1.96658 -0.00000 -0.00000 -0.00001 -0.00001 1.96656 D14 -2.23921 -0.00000 -0.00000 -0.00001 -0.00001 -2.23922 D15 -0.16990 -0.00000 -0.00000 -0.00001 -0.00001 -0.16991 D16 -0.01981 0.00000 0.00000 -0.00000 -0.00000 -0.01981 D17 3.12901 -0.00000 -0.00000 -0.00000 -0.00000 3.12901 D18 -3.01908 0.00000 0.00000 0.00000 0.00000 -3.01908 D19 0.12973 -0.00000 0.00000 0.00000 0.00000 0.12974 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D22 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13490 -0.00000 -0.00000 -0.00000 -0.00000 -3.13490 D24 -0.00405 -0.00000 -0.00000 -0.00000 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-2.94496 D43 1.25780 -0.00000 -0.00000 0.00000 0.00000 1.25780 D44 -0.85350 -0.00000 0.00000 0.00000 0.00000 -0.85350 D45 -0.83213 -0.00000 0.00000 0.00000 0.00000 -0.83213 D46 -2.91256 -0.00000 0.00000 0.00000 0.00000 -2.91256 D47 1.25933 -0.00000 0.00000 0.00000 0.00000 1.25933 D48 -3.04281 -0.00000 0.00000 -0.00000 0.00000 -3.04281 D49 0.09997 -0.00000 0.00000 -0.00000 -0.00000 0.09997 D50 1.18203 0.00000 0.00000 -0.00000 0.00000 1.18203 D51 -1.95837 0.00000 0.00000 -0.00000 -0.00000 -1.95837 D52 -0.93679 0.00000 0.00000 0.00000 0.00000 -0.93679 D53 2.20599 0.00000 0.00000 -0.00000 0.00000 2.20599 D54 1.10601 0.00000 -0.00000 -0.00000 -0.00000 1.10601 D55 -0.99515 -0.00000 -0.00000 -0.00000 -0.00000 -0.99515 D56 -3.08743 -0.00000 -0.00000 -0.00000 -0.00000 -3.08743 D57 -1.06321 -0.00000 -0.00000 -0.00000 -0.00000 -1.06322 D58 3.11881 -0.00000 -0.00000 -0.00000 -0.00000 3.11880 D59 1.02653 -0.00000 -0.00000 -0.00000 -0.00000 1.02653 D60 -3.12899 0.00000 -0.00000 -0.00000 -0.00000 -3.12899 D61 1.05303 0.00000 -0.00000 -0.00000 -0.00000 1.05303 D62 -1.03924 0.00000 -0.00000 -0.00000 -0.00000 -1.03924 D63 1.86190 0.00000 -0.00000 -0.00000 -0.00000 1.86190 D64 -1.28312 0.00000 0.00000 0.00000 0.00000 -1.28312 D65 -2.25655 0.00000 -0.00000 -0.00000 -0.00000 -2.25655 D66 0.88161 0.00000 0.00000 0.00000 0.00000 0.88161 D67 -0.17298 0.00000 -0.00000 -0.00000 -0.00000 -0.17299 D68 2.96517 0.00000 0.00000 0.00000 0.00000 2.96517 D69 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 -0.00000 -0.00000 -0.00000 -0.00000 3.14040 D71 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D72 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D74 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D75 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13277 0.00000 -0.00000 -0.00000 -0.00000 -3.13277 D77 3.13594 -0.00000 -0.00000 -0.00000 -0.00000 3.13594 D78 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D79 0.00300 0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 -0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 0.00000 0.00000 -0.00699 D85 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00515 D86 -3.12667 -0.00000 0.00000 -0.00000 -0.00000 -3.12667 D87 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95727 0.00000 0.00000 0.00000 0.00000 -2.95726 D90 0.18439 0.00000 0.00000 0.00000 0.00000 0.18440 D91 0.19245 0.00000 0.00000 0.00000 0.00000 0.19246 D92 -2.94908 0.00000 0.00000 0.00000 0.00000 -2.94907 D93 3.14104 -0.00000 0.00000 -0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D95 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 0.00000 -0.00000 0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 -0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 0.00000 0.00000 -0.00000 0.00000 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 -0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 -0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D111 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 -0.00000 0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.917297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550211 2.613111 2 9 0 -3.555640 -0.925049 1.740161 3 9 0 -6.938566 -0.986902 -1.491870 4 8 0 -0.783424 0.307276 -1.221402 5 7 0 -2.204357 2.004701 0.784775 6 7 0 1.569344 -1.036721 0.238609 7 7 0 -1.995103 2.742737 -0.324950 8 7 0 -3.830426 3.466175 0.764834 9 7 0 8.697227 0.779566 -1.731505 10 6 0 -1.506736 -0.179292 -0.116402 11 6 0 -0.867492 -1.537580 0.291265 12 6 0 -1.388222 0.834174 1.047343 13 6 0 -2.976244 -0.397454 -0.489806 14 6 0 -0.783595 -2.491037 -0.903350 15 6 0 0.498883 -1.349170 0.899720 16 6 0 -3.934663 -0.764741 0.452950 17 6 0 -3.420152 -0.237142 -1.803063 18 6 0 2.669324 -0.932462 1.066502 19 6 0 -5.270033 -0.968939 0.152492 20 6 0 -4.751854 -0.432997 -2.158330 21 6 0 -3.307305 2.438471 1.413055 22 6 0 2.416521 -1.173437 2.389562 23 6 0 -5.651662 -0.795631 -1.169322 24 6 0 3.974133 -0.574149 0.479261 25 6 0 -2.994020 3.608052 -0.292416 26 6 0 5.158281 -0.666279 1.223019 27 6 0 4.034625 -0.132280 -0.848719 28 6 0 6.375590 -0.316965 0.660454 29 6 0 5.247473 0.218045 -1.422687 30 6 0 6.421308 0.127361 -0.666629 31 6 0 7.681998 0.488614 -1.256376 32 1 0 -1.519271 -1.969130 1.058050 33 1 0 -0.343973 1.144546 1.132541 34 1 0 -1.719495 0.407371 1.993875 35 1 0 -0.125532 -2.073279 -1.665977 36 1 0 -1.773746 -2.651113 -1.336009 37 1 0 -0.383475 -3.455179 -0.582674 38 1 0 -1.026871 1.242017 -1.341409 39 1 0 -2.694946 0.040091 -2.559031 40 1 0 -5.980308 -1.249788 0.919847 41 1 0 -5.093312 -0.309566 -3.178870 42 1 0 -3.675435 1.985372 2.323079 43 1 0 3.095859 -1.143133 3.228503 44 1 0 -3.115511 4.364836 -1.054005 45 1 0 5.135497 -1.024546 2.246377 46 1 0 3.117834 -0.065121 -1.422337 47 1 0 7.289734 -0.391464 1.238432 48 1 0 5.291178 0.562168 -2.449899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531030 4.239654 6.295540 0.000000 5 N 4.975613 3.364842 6.045291 2.987482 0.000000 6 N 2.561240 5.341591 8.682256 3.077902 4.877434 7 N 5.885751 4.489167 6.301567 2.864134 1.349064 8 N 7.045239 4.506620 5.880744 4.817468 2.186414 9 N 9.345176 12.848771 15.737085 9.506104 11.255094 10 C 3.802554 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569857 2.876207 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826785 14 C 3.953184 4.138200 6.363368 2.816330 5.007993 15 C 1.744521 4.162376 7.820907 2.981155 4.309196 16 C 5.225501 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261314 9.942826 4.323532 5.697286 19 C 6.536944 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592818 21 C 5.820458 3.388501 5.775624 4.225202 1.341412 22 C 1.715252 6.012497 10.130052 5.046902 5.833388 23 C 7.480777 3.588196 1.340426 4.991879 4.852244 24 C 3.981016 7.642675 11.096969 5.128696 6.702055 25 C 7.009181 4.999579 6.173470 4.079813 2.086778 26 C 4.698378 8.733088 12.401901 6.498221 7.844402 27 C 4.972928 8.058716 11.025196 4.852391 6.794107 28 C 6.073655 10.008240 13.503632 7.428496 8.889380 29 C 6.290335 9.423644 12.245662 6.034915 7.974635 30 C 6.755900 10.316962 13.431636 7.228299 8.946121 31 C 8.189582 11.715895 14.696717 8.467436 10.208077 32 H 2.789338 2.387924 6.069236 3.304451 4.041703 33 H 3.266267 3.868751 7.410753 2.536767 2.078903 34 H 3.217819 2.282792 6.429084 3.350262 2.061184 35 H 4.400580 4.968486 6.901301 2.509484 5.192073 36 H 4.818515 3.951869 5.428559 3.121848 5.134175 37 H 3.891694 4.675442 7.063161 3.837187 5.915727 38 H 5.159564 4.537282 6.319720 0.973349 2.547316 39 H 6.419039 4.489471 4.494647 2.348309 3.909145 40 H 6.954449 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423318 42 H 5.678137 2.970639 5.834062 4.872687 2.128573 43 H 2.451378 6.819469 11.090357 6.078995 6.631211 44 H 7.964977 5.998664 6.591554 4.682996 3.127547 45 H 4.424013 8.706435 12.639577 6.988052 8.073790 46 H 4.904936 7.434792 10.098797 3.924140 6.122192 47 H 6.774502 10.870077 14.500125 8.468465 9.802305 48 H 7.116492 9.901243 12.364631 6.202820 8.290179 6 7 8 9 10 6 N 0.000000 7 N 5.225628 0.000000 8 N 7.050568 2.253753 0.000000 9 N 7.614917 10.961676 13.053416 0.000000 10 C 3.213018 2.969890 4.411977 10.375395 0.000000 11 C 2.488334 4.469043 5.834451 10.047120 1.555562 12 C 3.591865 2.427778 3.601611 10.461417 1.547727 13 C 4.647755 3.294027 4.151069 11.798183 1.531822 14 C 2.992562 5.403211 6.895970 10.063233 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514890 4.082821 4.243677 12.912063 2.561590 17 C 5.450029 3.618738 4.525150 12.160168 2.551340 18 C 1.380664 6.099189 7.854029 6.862615 4.405225 19 C 6.840255 4.972892 4.702943 14.201798 3.854640 20 C 6.787293 4.587619 4.959582 13.510376 3.842477 21 C 6.102293 2.198889 1.322884 12.519944 3.526183 22 C 2.315815 6.493645 7.949219 7.761745 4.760265 23 C 7.360933 5.157853 5.022037 14.446035 4.320756 24 C 2.460670 6.876065 8.793004 5.387731 5.527265 25 C 6.533008 1.321992 1.355537 12.114312 4.072710 26 C 3.739888 8.073940 9.903736 4.831544 6.815692 27 C 2.842165 6.700573 8.798378 4.832249 5.589739 28 C 4.878115 8.966677 10.885119 3.509109 7.921712 29 C 4.226461 7.748161 9.886549 3.508771 6.890834 30 C 5.071104 8.820029 10.876342 2.595985 7.953029 31 C 6.475042 9.979725 12.061802 1.158054 9.283236 32 H 3.328725 4.933640 5.913541 10.941379 2.140798 33 H 3.036087 2.721162 4.204822 9.491009 2.159728 34 H 3.997852 3.302552 3.914442 11.069105 2.200615 35 H 2.752182 5.337383 7.093704 9.272761 2.809999 36 H 4.032609 5.492255 6.787097 11.025754 2.769230 37 H 3.215113 6.409207 7.848720 10.085238 3.494362 38 H 3.798609 2.054951 4.152477 9.742900 1.936758 39 H 5.212532 3.575640 4.906674 11.446101 2.725144 40 H 7.583319 5.776819 5.185203 15.052507 4.715148 41 H 7.523224 5.201953 5.603919 13.908991 4.717967 42 H 6.402013 3.226326 2.155210 13.075793 3.916643 43 H 3.358726 7.324269 8.676913 7.724880 5.770724 44 H 7.266054 2.101914 2.151016 12.363411 4.910841 45 H 4.092521 8.464609 10.136534 5.635981 7.100453 46 H 2.469933 5.935525 8.095190 5.651433 4.806782 47 H 5.842847 9.923486 11.779798 3.488965 8.902723 48 H 4.861746 7.896846 10.098090 3.487767 7.225414 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507546 2.889628 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425500 5.880542 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723229 4.816231 2.436807 4.643015 6.145021 21 C 4.797925 2.527923 3.431173 6.002907 5.394145 22 C 3.914102 4.506453 6.162372 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573234 7.019833 5.312443 3.585360 25 C 5.598244 3.473894 4.010405 6.515988 6.180260 26 C 6.159325 6.718551 8.317244 6.569405 4.720260 27 C 5.225436 5.825491 7.025057 5.364882 4.127873 28 C 7.354485 7.858217 9.422653 7.643691 5.971464 29 C 6.588828 7.107257 8.299315 6.631939 5.513515 30 C 7.537652 8.026583 9.413856 7.669594 6.301485 31 C 8.921572 9.364583 10.722447 8.981604 7.721616 32 H 1.094993 2.806386 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642581 34 H 2.721695 1.089874 2.897556 4.203640 3.033778 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766533 3.750311 39 H 3.735348 3.917146 2.133605 3.577870 4.908518 40 H 5.159343 5.044443 3.426075 5.645403 6.479984 41 H 5.604231 5.735565 3.423560 5.339520 6.999165 42 H 4.942065 2.860787 3.752206 6.229833 5.529019 43 H 4.948849 5.364157 7.159071 5.825737 3.494277 44 H 6.457698 4.456991 4.797616 7.243171 7.037809 45 H 6.334157 6.888500 8.583722 6.863455 4.839117 46 H 4.581201 5.216569 6.173966 4.623372 3.728222 47 H 8.291625 8.766163 10.410435 8.612437 6.866410 48 H 7.060605 7.544473 8.550621 6.972571 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402345 4.185100 6.870472 4.129378 4.804877 22 C 6.652446 7.247172 1.368380 8.008084 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911137 7.745839 1.475048 9.258361 9.116999 25 C 4.534501 4.153211 7.384876 5.130986 4.785571 26 C 9.126026 9.106638 2.508039 10.487486 10.473716 27 C 8.099624 7.516347 2.484433 9.395695 8.888629 28 C 10.322059 10.101082 3.778904 11.674915 11.479505 29 C 9.423137 8.687900 3.763851 10.700843 10.047466 30 C 10.454446 9.913561 4.266656 11.771164 11.286219 31 C 11.808451 11.139269 5.704570 13.109709 12.500543 32 H 2.766012 3.846960 4.314984 3.986055 4.811902 33 H 4.123140 4.470986 3.660367 5.449164 5.722577 34 H 2.941983 4.210032 4.681550 4.229803 5.209820 35 H 4.551000 3.774216 4.071748 5.567072 4.933132 36 H 3.380582 2.959062 5.335419 4.155643 3.803338 37 H 4.574048 4.589828 4.289927 5.531755 5.540669 38 H 3.962583 2.851111 4.918155 5.012434 4.165157 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335822 4.693591 7.095682 3.997768 5.204826 43 H 7.568033 8.282263 2.213721 8.915175 9.545097 44 H 5.408742 4.672484 8.125407 5.877649 5.188098 45 H 9.249416 9.498268 2.735432 10.614259 10.840253 46 H 7.331023 6.551321 2.673530 8.582150 7.912586 47 H 11.258038 11.134458 4.655150 12.619845 12.511577 48 H 9.762345 8.771805 4.633909 10.984349 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838247 0.000000 23 C 4.756480 8.826323 0.000000 24 C 7.935187 2.536642 9.768461 0.000000 25 C 2.091578 7.702570 5.217705 8.163421 0.000000 26 C 9.018965 3.022463 11.072259 1.401382 9.328798 27 C 8.101130 3.766793 9.714267 1.400870 7.981316 28 C 10.095409 4.404269 12.175057 2.421977 10.203103 29 C 9.282023 4.948106 10.949104 2.422059 8.982865 30 C 10.213335 5.202951 12.118632 2.791746 10.045081 31 C 11.475739 6.616685 13.395647 4.229676 11.164115 32 H 4.769701 4.230426 4.838899 5.697232 5.924829 33 H 3.245653 3.817522 6.102002 4.693264 3.888716 34 H 2.642699 4.445464 5.187964 5.972842 4.134719 35 H 6.321392 4.870230 5.693608 4.863814 6.510945 36 H 5.984398 5.798426 4.302189 6.375508 6.461834 37 H 6.875088 4.677661 5.930527 5.330740 7.535810 38 H 3.770803 5.622411 5.056711 5.623463 3.250874 39 H 4.680244 7.217224 3.372224 7.354259 4.237610 40 H 4.581643 8.524824 2.163075 9.987067 5.829760 41 H 5.641570 9.388892 2.141564 9.781129 5.299658 42 H 1.081186 6.862537 4.882246 8.274461 3.152496 43 H 7.558058 1.079927 9.796977 2.941673 8.488655 44 H 3.135929 8.551842 5.751155 8.775394 1.080509 45 H 9.163395 2.726812 11.317341 2.162018 9.695127 46 H 7.455859 4.031225 8.803507 2.146726 7.219673 47 H 10.969788 5.068016 13.169676 3.406306 11.139803 48 H 9.611287 5.890362 11.100868 3.406729 9.087170 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805464 6.152686 8.075677 7.531707 8.391817 33 H 5.793279 4.972705 6.892852 6.217062 7.073945 34 H 7.003624 6.440610 8.236084 7.761919 8.569093 35 H 6.184224 4.662863 7.124711 5.846241 6.978727 36 H 7.651222 6.349736 8.708949 7.585321 8.679107 37 H 6.461390 5.534623 7.555046 6.775380 7.690690 38 H 6.962327 5.267843 7.825235 6.357870 7.561293 39 H 8.745059 6.945647 9.631574 8.025271 9.311010 40 H 11.157982 10.231106 12.393775 11.563090 12.578296 41 H 11.162394 9.422328 12.094469 10.502113 11.793589 42 H 9.288484 8.601731 10.444529 9.837301 10.692744 43 H 2.915980 4.304282 4.246654 5.302435 5.276819 44 H 9.947492 8.449298 10.720991 9.341911 10.443045 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399606 3.328942 0.000000 34 H 9.947804 2.561955 1.782522 0.000000 35 H 8.227308 3.061646 4.270107 4.699878 0.000000 36 H 9.963700 2.502274 4.748160 4.521658 1.777465 37 H 9.003290 2.488041 4.909277 4.831444 1.774747 38 H 8.741810 4.038729 2.568322 3.507204 3.450933 39 H 10.468002 4.301448 4.513824 4.670691 3.444672 40 H 13.943335 4.520775 6.127507 4.696194 6.453141 41 H 12.943787 5.786140 6.577152 6.217228 5.484375 42 H 12.001836 4.678401 3.636345 2.534594 6.707237 43 H 6.618868 5.166485 4.632384 5.207303 5.932830 44 H 11.473982 6.864976 4.778355 5.186518 7.124873 45 H 4.587330 6.825708 5.997515 7.007500 6.639637 46 H 4.600625 5.592881 4.469318 5.940834 3.822497 47 H 2.674411 8.950985 7.787427 9.076070 8.139426 48 H 2.673186 8.068172 6.702833 8.301845 6.074608 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096283 4.633120 2.389499 0.000000 40 H 4.974712 6.200473 5.988231 4.955803 0.000000 41 H 4.460773 6.230383 4.724364 2.501723 4.297704 42 H 6.205026 6.991424 4.582133 5.346072 4.212809 43 H 6.842648 5.654768 6.600753 8.272182 9.365793 44 H 7.148665 8.296916 3.767894 4.598413 6.605086 45 H 7.950902 6.661123 7.482265 9.248851 11.196943 46 H 5.533748 4.945371 4.346693 5.923813 9.469185 47 H 9.689191 8.460550 8.859444 10.691155 13.301587 48 H 7.840860 7.199118 6.450480 8.003916 11.903141 41 42 43 44 45 41 H 0.000000 42 H 6.127688 0.000000 43 H 10.431289 7.513838 0.000000 44 H 5.502435 4.168940 9.341238 0.000000 45 H 11.600562 9.311177 2.266883 10.393128 0.000000 46 H 8.400482 8.023788 4.774192 7.656030 4.295454 47 H 13.147589 11.272122 4.702550 11.668195 2.461195 48 H 10.446481 10.257045 6.322320 9.331733 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306316007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2541 2081. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000809 -0.000003329 -0.000002029 2 9 0.000000507 -0.000002419 -0.000000133 3 9 -0.000000294 0.000001280 0.000000672 4 8 -0.000000346 0.000001428 0.000000669 5 7 -0.000000004 -0.000001293 0.000003186 6 7 0.000000199 -0.000000262 -0.000001554 7 7 -0.000000182 0.000000210 0.000003735 8 7 0.000000197 -0.000001198 0.000005354 9 7 -0.000000526 0.000002747 -0.000001141 10 6 0.000000044 -0.000000014 0.000000271 11 6 0.000000158 -0.000000411 -0.000001549 12 6 0.000000236 -0.000001447 0.000001455 13 6 -0.000000100 0.000000380 0.000000386 14 6 -0.000000043 0.000001002 -0.000002746 15 6 0.000000288 -0.000000962 -0.000001617 16 6 0.000000129 -0.000000896 0.000000244 17 6 -0.000000470 0.000001938 0.000000634 18 6 0.000000337 -0.000001166 -0.000001712 19 6 0.000000112 -0.000000596 0.000000228 20 6 -0.000000541 0.000002251 0.000000798 21 6 0.000000069 -0.000001812 0.000003918 22 6 0.000000694 -0.000002638 -0.000001934 23 6 -0.000000223 0.000000981 0.000000574 24 6 0.000000182 -0.000000324 -0.000001618 25 6 -0.000000648 0.000000080 0.000005405 26 6 0.000000335 -0.000001098 -0.000002029 27 6 -0.000000232 0.000001278 -0.000001067 28 6 0.000000157 -0.000000364 -0.000001786 29 6 -0.000000454 0.000002087 -0.000000993 30 6 -0.000000224 0.000001270 -0.000001370 31 6 -0.000000207 0.000002132 -0.000001323 32 1 0.000000415 -0.000001433 -0.000001917 33 1 0.000000204 -0.000001410 0.000001588 34 1 0.000000462 -0.000002588 0.000001042 35 1 -0.000000264 0.000002013 -0.000002393 36 1 -0.000000147 0.000001479 -0.000002686 37 1 0.000000107 0.000000663 -0.000004020 38 1 -0.000000448 0.000001550 0.000001898 39 1 -0.000000640 0.000002908 0.000000842 40 1 0.000000334 -0.000001598 0.000000099 41 1 -0.000000785 0.000003481 0.000001025 42 1 0.000000462 -0.000003136 0.000003476 43 1 0.000000900 -0.000003720 -0.000002095 44 1 -0.000000570 0.000000987 0.000006237 45 1 0.000000646 -0.000002356 -0.000002452 46 1 -0.000000343 0.000001928 -0.000000770 47 1 0.000000359 -0.000000960 -0.000002225 48 1 -0.000000653 0.000003356 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001714 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 0.000000063 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 4.27D-11 DEPred=-5.92D-12 R=-7.22D+00 Trust test=-7.22D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-8.48972393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 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2.10960 A59 2.25230 -0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 0.00000 0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 -0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 0.00000 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0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.362949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758151 -1.550234 2.613094 2 9 0 -3.555631 -0.925055 1.740159 3 9 0 -6.938578 -0.986894 -1.491851 4 8 0 -0.783432 0.307274 -1.221419 5 7 0 -2.204349 2.004695 0.784775 6 7 0 1.569343 -1.036726 0.238598 7 7 0 -1.995115 2.742725 -0.324959 8 7 0 -3.830393 3.466197 0.764879 9 7 0 8.697230 0.779579 -1.731483 10 6 0 -1.506738 -0.179296 -0.116415 11 6 0 -0.867494 -1.537587 0.291243 12 6 0 -1.388213 0.834166 1.047331 13 6 0 -2.976249 -0.397454 -0.489810 14 6 0 -0.783594 -2.491035 -0.903378 15 6 0 0.498879 -1.349181 0.899703 16 6 0 -3.934662 -0.764742 0.452951 17 6 0 -3.420165 -0.237138 -1.803064 18 6 0 2.669319 -0.932468 1.066497 19 6 0 -5.270034 -0.968937 0.152501 20 6 0 -4.751870 -0.432990 -2.158323 21 6 0 -3.307269 2.438486 1.413088 22 6 0 2.416511 -1.173452 2.389554 23 6 0 -5.651672 -0.795625 -1.169310 24 6 0 3.974130 -0.574151 0.479262 25 6 0 -2.994019 3.608053 -0.292399 26 6 0 5.158268 -0.666218 1.223045 27 6 0 4.034635 -0.132340 -0.848737 28 6 0 6.375578 -0.316900 0.660485 29 6 0 5.247485 0.217987 -1.422700 30 6 0 6.421309 0.127366 -0.666617 31 6 0 7.682001 0.488623 -1.256359 32 1 0 -1.519274 -1.969143 1.058023 33 1 0 -0.343963 1.144536 1.132523 34 1 0 -1.719481 0.407359 1.993864 35 1 0 -0.125526 -2.073273 -1.665999 36 1 0 -1.773743 -2.651105 -1.336044 37 1 0 -0.383478 -3.455181 -0.582709 38 1 0 -1.026881 1.242015 -1.341422 39 1 0 -2.694964 0.040096 -2.559036 40 1 0 -5.980304 -1.249788 0.919860 41 1 0 -5.093334 -0.309556 -3.178860 42 1 0 -3.675379 1.985397 2.323125 43 1 0 3.095846 -1.143155 3.228498 44 1 0 -3.115521 4.364836 -1.053987 45 1 0 5.135474 -1.024434 2.246420 46 1 0 3.117853 -0.065229 -1.422374 47 1 0 7.289713 -0.391350 1.238483 48 1 0 5.291200 0.562064 -2.449927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445400 0.000000 3 F 8.741142 4.679107 0.000000 4 O 4.531038 4.239654 6.295540 0.000000 5 N 4.975608 3.364842 6.045292 2.987483 0.000000 6 N 2.561240 5.341583 8.682261 3.077911 4.877428 7 N 5.885755 4.489157 6.301549 2.864129 1.349064 8 N 7.045226 4.506635 5.880787 4.817483 2.186413 9 N 9.345178 12.848762 15.737101 9.506114 11.255083 10 C 3.802553 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387201 3.818182 12 C 3.569853 2.876207 6.369478 2.406367 1.450914 13 C 4.990257 2.363643 4.129355 2.416679 2.826785 14 C 3.953184 4.138209 6.363378 2.816325 5.007993 15 C 1.744520 4.162367 7.820905 2.981162 4.309192 16 C 5.225487 1.351396 3.585403 3.725988 3.282358 17 C 6.219727 3.611927 3.610847 2.754461 3.633309 18 C 2.534987 6.261300 9.942826 4.323542 5.697274 19 C 6.536929 2.337041 2.342702 4.862712 4.317486 20 C 7.373940 4.107466 2.352166 4.144186 4.592820 21 C 5.820442 3.388520 5.775664 4.225215 1.341412 22 C 1.715252 6.012478 10.130044 5.046911 5.833376 23 C 7.480765 3.588196 1.340427 4.991879 4.852245 24 C 3.981017 7.642663 11.096974 5.128706 6.702043 25 C 7.009179 4.999577 6.173473 4.079818 2.086777 26 C 4.698377 8.733066 12.401902 6.498222 7.844360 27 C 4.972930 8.058717 11.025210 4.852414 6.794130 28 C 6.073654 10.008220 13.503636 7.428498 8.889342 29 C 6.290338 9.423644 12.245679 6.034936 7.974653 30 C 6.755901 10.316952 13.431648 7.228311 8.946110 31 C 8.189584 11.715885 14.696732 8.467447 10.208066 32 H 2.789336 2.387923 6.069228 3.304451 4.041705 33 H 3.266271 3.868751 7.410754 2.536767 2.078903 34 H 3.217806 2.282792 6.429084 3.350261 2.061184 35 H 4.400578 4.968495 6.901321 2.509481 5.192073 36 H 4.818516 3.951885 5.428572 3.121836 5.134176 37 H 3.891696 4.675447 7.063166 3.837185 5.915727 38 H 5.159573 4.537281 6.319718 0.973349 2.547317 39 H 6.419040 4.489470 4.494648 2.348309 3.909146 40 H 6.954430 2.580191 2.608400 5.832409 4.986757 41 H 8.326218 5.190388 2.590311 4.773606 5.423320 42 H 5.678113 2.970677 5.834125 4.872704 2.128573 43 H 2.451377 6.819447 11.090346 6.079005 6.631199 44 H 7.964978 5.998659 6.591548 4.682999 3.127547 45 H 4.424011 8.706405 12.639574 6.988048 8.073725 46 H 4.904940 7.434804 10.098817 3.924178 6.122248 47 H 6.774501 10.870051 14.500126 8.468463 9.802249 48 H 7.116495 9.901250 12.364653 6.202847 8.290219 6 7 8 9 10 6 N 0.000000 7 N 5.225629 0.000000 8 N 7.050563 2.253753 0.000000 9 N 7.614917 10.961683 13.053393 0.000000 10 C 3.213019 2.969883 4.411992 10.375396 0.000000 11 C 2.488334 4.469038 5.834463 10.047121 1.555562 12 C 3.591855 2.427778 3.601612 10.461404 1.547727 13 C 4.647758 3.294013 4.151097 11.798190 1.531823 14 C 2.992564 5.403203 6.895991 10.063235 2.546839 15 C 1.296372 4.946059 6.476777 8.869483 2.534488 16 C 5.514889 4.082807 4.243704 12.912064 2.561590 17 C 5.450038 3.618722 4.525186 12.160185 2.551340 18 C 1.380664 6.099191 7.854011 6.862616 4.405224 19 C 6.840255 4.972876 4.702977 14.201802 3.854640 20 C 6.787301 4.587601 4.959625 13.510397 3.842477 21 C 6.102284 2.198889 1.322884 12.519916 3.526199 22 C 2.315815 6.493647 7.949196 7.761746 4.760263 23 C 7.360937 5.157835 5.022079 14.446048 4.320756 24 C 2.460670 6.876068 8.792984 5.387732 5.527264 25 C 6.533009 1.321992 1.355537 12.114311 4.072713 26 C 3.739892 8.073914 9.903675 4.831544 6.815684 27 C 2.842161 6.700614 8.798403 4.832249 5.589750 28 C 4.878118 8.966655 10.885062 3.509109 7.921705 29 C 4.226458 7.748199 9.886568 3.508772 6.890844 30 C 5.071105 8.820035 10.876321 2.595985 7.953030 31 C 6.475042 9.979732 12.061781 1.158054 9.283237 32 H 3.328725 4.933635 5.913554 10.941379 2.140798 33 H 3.036074 2.721169 4.204814 9.490991 2.159727 34 H 3.997837 3.302552 3.914441 11.069085 2.200614 35 H 2.752181 5.337376 7.093725 9.272760 2.810001 36 H 4.032610 5.492240 6.787125 11.025754 2.769228 37 H 3.215117 6.409200 7.848738 10.085244 3.494362 38 H 3.798619 2.054946 4.152489 9.742912 1.936758 39 H 5.212544 3.575625 4.906708 11.446124 2.725144 40 H 7.583316 5.776804 5.185234 15.052507 4.715148 41 H 7.523235 5.201936 5.603964 13.909018 4.717967 42 H 6.401999 3.226326 2.155210 13.075753 3.916664 43 H 3.358726 7.324274 8.676885 7.724884 5.770723 44 H 7.266058 2.101913 2.151016 12.363420 4.910842 45 H 4.092529 8.464560 10.136445 5.635981 7.100439 46 H 2.469923 5.935602 8.095256 5.651433 4.806806 47 H 5.842852 9.923447 11.779717 3.488965 8.902711 48 H 4.861740 7.896908 10.098139 3.487767 7.225431 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059716 0.000000 15 C 1.507547 2.889622 3.861742 2.489914 0.000000 16 C 3.167169 3.064995 1.393648 3.840436 4.494157 17 C 3.548721 3.660775 1.395492 3.583433 4.888814 18 C 3.671000 4.425487 5.880542 4.269912 2.216366 19 C 4.441280 4.372692 2.449614 4.853845 5.829516 20 C 4.723228 4.816232 2.436807 4.643022 6.145022 21 C 4.797937 2.527923 3.431202 6.002927 5.394141 22 C 3.914102 4.506442 6.162367 4.777039 2.434717 23 C 5.056885 5.074130 2.788933 5.161717 6.512797 24 C 4.940130 5.573220 7.019836 5.312446 3.585361 25 C 5.598246 3.473894 4.010408 6.515993 6.180261 26 C 6.159330 6.718515 8.317239 6.569426 4.720264 27 C 5.225432 5.825504 7.025070 5.364863 4.127870 28 C 7.354489 7.858184 9.422651 7.643708 5.971467 29 C 6.588824 7.107266 8.299328 6.631923 5.513513 30 C 7.537653 8.026570 9.413862 7.669596 6.301486 31 C 8.921573 9.364570 10.722454 8.981606 7.721616 32 H 1.094993 2.806391 2.643628 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189934 2.642577 34 H 2.721694 1.089874 2.897556 4.203640 3.033767 35 H 2.160619 4.172498 3.509760 1.090490 2.738068 36 H 2.170086 4.239838 2.690925 1.092345 3.443600 37 H 2.162228 4.697342 4.010086 1.092016 2.722377 38 H 3.227567 2.450112 2.685729 3.766529 3.750318 39 H 3.735347 3.917146 2.133604 3.577871 4.908523 40 H 5.159343 5.044443 3.426075 5.645414 6.479977 41 H 5.604231 5.735566 3.423561 5.339526 6.999168 42 H 4.942083 2.860788 3.752248 6.229863 5.529012 43 H 4.948849 5.364147 7.159066 5.825739 3.494276 44 H 6.457699 4.456991 4.797614 7.243172 7.037812 45 H 6.334167 6.888448 8.583712 6.863492 4.839124 46 H 4.581192 5.216608 6.173989 4.623330 3.728217 47 H 8.291632 8.766119 10.410428 8.612464 6.866414 48 H 7.060599 7.544496 8.550640 6.972542 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.634542 6.767546 0.000000 19 C 1.383902 2.789585 7.991874 0.000000 20 C 2.756200 1.392122 8.106972 2.428094 0.000000 21 C 3.402375 4.185134 6.870449 4.129414 4.804916 22 C 6.652434 7.247173 1.368381 8.008071 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911133 7.745850 1.475048 9.258359 9.117009 25 C 4.534501 4.153216 7.384872 5.130987 4.785576 26 C 9.126014 9.106643 2.508039 10.487478 10.473723 27 C 8.099631 7.516366 2.484433 9.395703 8.888649 28 C 10.322049 10.101090 3.778905 11.674909 11.479515 29 C 9.423144 8.687921 3.763852 10.700853 10.047488 30 C 10.454446 9.913576 4.266656 11.771166 11.286236 31 C 11.808451 11.139286 5.704571 13.109713 12.500562 32 H 2.766007 3.846953 4.314984 3.986049 4.811894 33 H 4.123140 4.470986 3.660352 5.449164 5.722578 34 H 2.941983 4.210032 4.681529 4.229804 5.209820 35 H 4.551014 3.774232 4.071748 5.567088 4.933150 36 H 3.380597 2.959062 5.335421 4.155659 3.803343 37 H 4.574053 4.589830 4.289934 5.531760 5.540672 38 H 3.962581 2.851108 4.918165 5.012432 4.165155 39 H 3.355098 1.083637 6.547205 3.873186 2.148312 40 H 2.153584 3.872220 8.656684 1.082682 3.413417 41 H 3.839241 2.167384 8.869604 3.400585 1.083204 42 H 3.335872 4.693637 7.095650 3.997827 5.204882 43 H 7.568018 8.282263 2.213722 8.915159 9.545094 44 H 5.408737 4.672483 8.125409 5.877643 5.188095 45 H 9.249397 9.498269 2.735434 10.614244 10.840256 46 H 7.331040 6.551348 2.673530 8.582166 7.912611 47 H 11.258023 11.134464 4.655150 12.619834 12.511585 48 H 9.762359 8.771832 4.633909 10.984365 10.096456 21 22 23 24 25 21 C 0.000000 22 C 6.838219 0.000000 23 C 4.756520 8.826315 0.000000 24 C 7.935161 2.536642 9.768465 0.000000 25 C 2.091578 7.702564 5.217708 8.163418 0.000000 26 C 9.018903 3.022459 11.072258 1.401382 9.328759 27 C 8.101145 3.766797 9.714281 1.400870 7.981355 28 C 10.095350 4.404267 12.175060 2.421977 10.203068 29 C 9.282032 4.948110 10.949120 2.422059 8.982901 30 C 10.213309 5.202953 12.118642 2.791747 10.045080 31 C 11.475712 6.616687 13.395660 4.229677 11.164115 32 H 4.769716 4.230426 4.838891 5.697233 5.924832 33 H 3.245644 3.817514 6.102002 4.693247 3.888717 34 H 2.642698 4.445443 5.187964 5.972821 4.134718 35 H 6.321411 4.870230 5.693626 4.863814 6.510952 36 H 5.984427 5.798428 4.302201 6.375510 6.461836 37 H 6.875105 4.677667 5.930532 5.330747 7.535813 38 H 3.770814 5.622420 5.056708 5.623474 3.250880 39 H 4.680274 7.217230 3.372224 7.354275 4.237617 40 H 4.581676 8.524807 2.163075 9.987061 5.829759 41 H 5.641609 9.388894 2.141564 9.781144 5.299664 42 H 1.081186 6.862497 4.882307 8.274425 3.152496 43 H 7.558025 1.079927 9.796967 2.941675 8.488648 44 H 3.135929 8.551841 5.751150 8.775397 1.080509 45 H 9.163306 2.726803 11.317336 2.162018 9.695061 46 H 7.455912 4.031232 8.803527 2.146726 7.219753 47 H 10.969708 5.068012 13.169676 3.406306 11.139747 48 H 9.611322 5.890367 11.100889 3.406729 9.087235 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805469 6.152681 8.075682 7.531703 8.391817 33 H 5.793235 4.972718 6.892812 6.217069 7.073928 34 H 7.003582 6.440614 8.236045 7.761919 8.569073 35 H 6.184242 4.662840 7.124726 5.846222 6.978726 36 H 7.651241 6.349717 8.708966 7.585304 8.679108 37 H 6.461425 5.534597 7.555076 6.775359 7.690697 38 H 6.962320 5.267877 7.825232 6.357901 7.561305 39 H 8.745070 6.945671 9.631588 8.025297 9.311031 40 H 11.157969 10.231111 12.393764 11.563096 12.578294 41 H 11.162407 9.422351 12.094486 10.502140 11.793612 42 H 9.288410 8.601735 10.444457 9.837299 10.692706 43 H 2.915973 4.304290 4.246650 5.302443 5.276822 44 H 9.947460 8.449346 10.720962 9.341958 10.443052 45 H 1.084498 3.404067 2.133928 3.875383 3.386119 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399588 3.328949 0.000000 34 H 9.947784 2.561961 1.782522 0.000000 35 H 8.227307 3.061646 4.270098 4.699875 0.000000 36 H 9.963701 2.502276 4.748156 4.521663 1.777465 37 H 9.003296 2.488040 4.909275 4.831443 1.774747 38 H 8.741822 4.038728 2.568323 3.507204 3.450931 39 H 10.468024 4.301442 4.513823 4.670690 3.444685 40 H 13.943334 4.520769 6.127508 4.696194 6.453156 41 H 12.943813 5.786132 6.577152 6.217229 5.484393 42 H 12.001796 4.678425 3.636332 2.534592 6.707262 43 H 6.618871 5.166483 4.632378 5.207282 5.932829 44 H 11.473990 6.864975 4.778357 5.186517 7.124877 45 H 4.587330 6.825719 5.997452 7.007441 6.639669 46 H 4.600625 5.592871 4.469363 5.940861 3.822447 47 H 2.674412 8.950992 7.787374 9.076018 8.139450 48 H 2.673186 8.068165 6.702857 8.301859 6.074575 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964116 4.801382 0.000000 39 H 3.096275 4.633119 2.389497 0.000000 40 H 4.974731 6.200479 5.988229 4.955803 0.000000 41 H 4.460775 6.230386 4.724362 2.501724 4.297704 42 H 6.205069 6.991450 4.582146 5.346111 4.212867 43 H 6.842650 5.654773 6.600764 8.272189 9.365772 44 H 7.148661 8.296917 3.767897 4.598415 6.605078 45 H 7.950937 6.661181 7.482247 9.248859 11.196923 46 H 5.533708 4.945314 4.346753 5.923844 9.469198 47 H 9.689217 8.460595 8.859431 10.691168 13.301571 48 H 7.840830 7.199079 6.450524 8.003947 11.903154 41 42 43 44 45 41 H 0.000000 42 H 6.127744 0.000000 43 H 10.431289 7.513789 0.000000 44 H 5.502433 4.168940 9.341238 0.000000 45 H 11.600571 9.311075 2.266861 10.393067 0.000000 46 H 8.400508 8.023829 4.774204 7.656118 4.295454 47 H 13.147603 11.272028 4.702541 11.668146 2.461194 48 H 10.446512 10.257068 6.322330 9.331810 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301358407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2494 1011. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000839 -0.000003084 -0.000001857 2 9 0.000000537 -0.000002428 -0.000000092 3 9 -0.000000302 0.000001276 0.000000657 4 8 -0.000000245 0.000001326 0.000000708 5 7 0.000000337 -0.000000984 0.000003292 6 7 0.000000009 -0.000000111 -0.000001617 7 7 -0.000000913 0.000000006 0.000004063 8 7 -0.000000703 -0.000001617 0.000004985 9 7 -0.000000497 0.000002716 -0.000001178 10 6 -0.000000221 0.000000111 0.000000192 11 6 0.000000271 -0.000000566 -0.000001557 12 6 0.000000137 -0.000001385 0.000001539 13 6 0.000000007 0.000000273 0.000000422 14 6 -0.000000040 0.000001136 -0.000002673 15 6 0.000000338 -0.000001176 -0.000001803 16 6 0.000000192 -0.000000801 -0.000000005 17 6 -0.000000401 0.000001875 0.000000746 18 6 0.000000488 -0.000001174 -0.000001651 19 6 0.000000127 -0.000000627 0.000000347 20 6 -0.000000446 0.000002276 0.000000751 21 6 0.000000357 -0.000002048 0.000003968 22 6 0.000000577 -0.000002771 -0.000002036 23 6 -0.000000322 0.000000979 0.000000606 24 6 0.000000142 -0.000000291 -0.000001591 25 6 0.000000474 0.000000653 0.000005340 26 6 0.000000327 -0.000001146 -0.000002017 27 6 -0.000000126 0.000001347 -0.000001061 28 6 0.000000284 -0.000000323 -0.000002044 29 6 -0.000000383 0.000002142 -0.000001023 30 6 -0.000000256 0.000001207 -0.000001297 31 6 -0.000000409 0.000002137 -0.000001182 32 1 0.000000428 -0.000001423 -0.000001910 33 1 0.000000215 -0.000001488 0.000001588 34 1 0.000000516 -0.000002543 0.000001052 35 1 -0.000000280 0.000001978 -0.000002414 36 1 -0.000000152 0.000001488 -0.000002688 37 1 0.000000104 0.000000644 -0.000004016 38 1 -0.000000469 0.000001505 0.000001867 39 1 -0.000000704 0.000002907 0.000000820 40 1 0.000000299 -0.000001592 0.000000084 41 1 -0.000000792 0.000003478 0.000001014 42 1 0.000000475 -0.000003149 0.000003492 43 1 0.000000901 -0.000003747 -0.000002047 44 1 -0.000000660 0.000001083 0.000006210 45 1 0.000000656 -0.000002405 -0.000002443 46 1 -0.000000374 0.000001969 -0.000000781 47 1 0.000000320 -0.000001005 -0.000002230 48 1 -0.000000665 0.000003375 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000077 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -1.09D-11 DEPred=-3.36D-11 R= 3.25D-01 Trust test= 3.25D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27952 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.20387660D-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= 2.06676511D-03 Quartic linear search produced a step of -0.38658. Iteration 1 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 0.00000 -0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87575 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 -0.00000 0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 -0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 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0.00000 0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D102 0.02102 -0.00000 0.00000 -0.00000 0.00000 0.02102 D103 0.00803 -0.00000 0.00000 -0.00000 0.00000 0.00803 D104 -3.12064 0.00000 0.00000 -0.00000 0.00000 -3.12063 D105 3.13521 0.00000 -0.00000 0.00000 -0.00000 3.13521 D106 -0.00350 0.00000 -0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 -0.00000 0.00000 -0.00000 3.12441 D112 -0.01065 -0.00000 -0.00000 0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 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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 0.000012 0.000004 NO Predicted change in Energy=-2.313084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758156 -1.550225 2.613101 2 9 0 -3.555636 -0.925053 1.740159 3 9 0 -6.938572 -0.986896 -1.491862 4 8 0 -0.783428 0.307277 -1.221410 5 7 0 -2.204353 2.004698 0.784779 6 7 0 1.569343 -1.036723 0.238603 7 7 0 -1.995110 2.742732 -0.324949 8 7 0 -3.830411 3.466184 0.764862 9 7 0 8.697229 0.779571 -1.731495 10 6 0 -1.506737 -0.179293 -0.116408 11 6 0 -0.867493 -1.537584 0.291252 12 6 0 -1.388218 0.834169 1.047339 13 6 0 -2.976247 -0.397453 -0.489808 14 6 0 -0.783594 -2.491034 -0.903368 15 6 0 0.498881 -1.349176 0.899710 16 6 0 -3.934663 -0.764742 0.452950 17 6 0 -3.420158 -0.237138 -1.803064 18 6 0 2.669322 -0.932465 1.066499 19 6 0 -5.270034 -0.968938 0.152496 20 6 0 -4.751862 -0.432990 -2.158327 21 6 0 -3.307288 2.438476 1.413076 22 6 0 2.416516 -1.173448 2.389556 23 6 0 -5.651667 -0.795626 -1.169317 24 6 0 3.974132 -0.574150 0.479261 25 6 0 -2.994020 3.608054 -0.292401 26 6 0 5.158273 -0.666233 1.223037 27 6 0 4.034632 -0.132327 -0.848734 28 6 0 6.375582 -0.316917 0.660474 29 6 0 5.247481 0.217998 -1.422700 30 6 0 6.421309 0.127362 -0.666624 31 6 0 7.682000 0.488617 -1.256368 32 1 0 -1.519272 -1.969138 1.058034 33 1 0 -0.343968 1.144540 1.132534 34 1 0 -1.719488 0.407362 1.993871 35 1 0 -0.125528 -2.073273 -1.665990 36 1 0 -1.773744 -2.651105 -1.336031 37 1 0 -0.383477 -3.455179 -0.582697 38 1 0 -1.026876 1.242018 -1.341414 39 1 0 -2.694955 0.040096 -2.559034 40 1 0 -5.980306 -1.249788 0.919852 41 1 0 -5.093323 -0.309557 -3.178866 42 1 0 -3.675408 1.985380 2.323105 43 1 0 3.095852 -1.143151 3.228499 44 1 0 -3.115517 4.364839 -1.053988 45 1 0 5.135482 -1.024460 2.246408 46 1 0 3.117848 -0.065204 -1.422366 47 1 0 7.289720 -0.391379 1.238467 48 1 0 5.291194 0.562086 -2.449923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445409 0.000000 3 F 8.741148 4.679107 0.000000 4 O 4.531034 4.239654 6.295540 0.000000 5 N 4.975610 3.364841 6.045291 2.987483 0.000000 6 N 2.561240 5.341587 8.682258 3.077906 4.877431 7 N 5.885753 4.489161 6.301558 2.864132 1.349064 8 N 7.045232 4.506625 5.880764 4.817476 2.186414 9 N 9.345177 12.848767 15.737093 9.506109 11.255091 10 C 3.802554 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569855 2.876206 6.369478 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826786 14 C 3.953184 4.138206 6.363372 2.816327 5.007993 15 C 1.744520 4.162372 7.820906 2.981158 4.309194 16 C 5.225494 1.351396 3.585403 3.725988 3.282358 17 C 6.219728 3.611926 3.610847 2.754461 3.633309 18 C 2.534987 6.261307 9.942826 4.323537 5.697280 19 C 6.536937 2.337041 2.342702 4.862712 4.317486 20 C 7.373943 4.107466 2.352166 4.144186 4.592820 21 C 5.820449 3.388509 5.775644 4.225209 1.341412 22 C 1.715252 6.012488 10.130048 5.046907 5.833383 23 C 7.480771 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642669 11.096972 5.128701 6.702050 25 C 7.009180 4.999577 6.173472 4.079816 2.086778 26 C 4.698377 8.733075 12.401901 6.498219 7.844374 27 C 4.972930 8.058719 11.025204 4.852406 6.794128 28 C 6.073654 10.008229 13.503634 7.428495 8.889355 29 C 6.290337 9.423646 12.245671 6.034928 7.974653 30 C 6.755901 10.316957 13.431642 7.228305 8.946117 31 C 8.189584 11.715890 14.696724 8.467442 10.208073 32 H 2.789337 2.387924 6.069232 3.304451 4.041704 33 H 3.266269 3.868751 7.410754 2.536767 2.078903 34 H 3.217812 2.282792 6.429084 3.350262 2.061184 35 H 4.400579 4.968491 6.901312 2.509483 5.192073 36 H 4.818516 3.951878 5.428565 3.121841 5.134175 37 H 3.891696 4.675445 7.063163 3.837185 5.915727 38 H 5.159569 4.537281 6.319718 0.973349 2.547318 39 H 6.419039 4.489470 4.494647 2.348309 3.909147 40 H 6.954439 2.580191 2.608400 5.832409 4.986757 41 H 8.326220 5.190388 2.590311 4.773605 5.423320 42 H 5.678124 2.970656 5.834093 4.872696 2.128573 43 H 2.451377 6.819458 11.090352 6.079001 6.631207 44 H 7.964977 5.998660 6.591551 4.682998 3.127547 45 H 4.424012 8.706417 12.639575 6.988046 8.073744 46 H 4.904939 7.434803 10.098808 3.924167 6.122239 47 H 6.774501 10.870062 14.500125 8.468461 9.802267 48 H 7.116495 9.901250 12.364643 6.202838 8.290214 6 7 8 9 10 6 N 0.000000 7 N 5.225629 0.000000 8 N 7.050565 2.253753 0.000000 9 N 7.614917 10.961682 13.053408 0.000000 10 C 3.213018 2.969887 4.411984 10.375396 0.000000 11 C 2.488334 4.469041 5.834456 10.047120 1.555562 12 C 3.591860 2.427778 3.601612 10.461412 1.547727 13 C 4.647756 3.294020 4.151082 11.798187 1.531823 14 C 2.992563 5.403207 6.895979 10.063233 2.546838 15 C 1.296372 4.946059 6.476778 8.869482 2.534488 16 C 5.514889 4.082814 4.243688 12.912064 2.561590 17 C 5.450033 3.618731 4.525168 12.160176 2.551340 18 C 1.380664 6.099191 7.854020 6.862616 4.405225 19 C 6.840255 4.972884 4.702958 14.201800 3.854640 20 C 6.787297 4.587611 4.959603 13.510386 3.842477 21 C 6.102288 2.198889 1.322884 12.519933 3.526191 22 C 2.315815 6.493647 7.949209 7.761746 4.760264 23 C 7.360934 5.157844 5.022056 14.446041 4.320756 24 C 2.460670 6.876068 8.792995 5.387731 5.527265 25 C 6.533008 1.321992 1.355537 12.114315 4.072712 26 C 3.739891 8.073920 9.903698 4.831544 6.815686 27 C 2.842161 6.700605 8.798402 4.832249 5.589748 28 C 4.878117 8.966660 10.885084 3.509109 7.921707 29 C 4.226458 7.748191 9.886570 3.508771 6.890842 30 C 5.071104 8.820034 10.876334 2.595985 7.953030 31 C 6.475042 9.979731 12.061794 1.158054 9.283237 32 H 3.328725 4.933638 5.913547 10.941379 2.140798 33 H 3.036080 2.721166 4.204819 9.491002 2.159728 34 H 3.997844 3.302551 3.914441 11.069096 2.200615 35 H 2.752181 5.337381 7.093714 9.272758 2.810000 36 H 4.032609 5.492246 6.787110 11.025752 2.769229 37 H 3.215116 6.409204 7.848728 10.085240 3.494362 38 H 3.798614 2.054950 4.152484 9.742907 1.936758 39 H 5.212537 3.575634 4.906691 11.446113 2.725144 40 H 7.583318 5.776811 5.185216 15.052507 4.715148 41 H 7.523229 5.201945 5.603941 13.909004 4.717967 42 H 6.402005 3.226326 2.155210 13.075775 3.916653 43 H 3.358726 7.324273 8.676901 7.724883 5.770724 44 H 7.266056 2.101914 2.151016 12.363419 4.910842 45 H 4.092527 8.464571 10.136475 5.635981 7.100443 46 H 2.469925 5.935585 8.095244 5.651433 4.806800 47 H 5.842851 9.923456 11.779746 3.488965 8.902714 48 H 4.861741 7.896895 10.098134 3.487767 7.225427 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507547 2.889625 3.861742 2.489914 0.000000 16 C 3.167169 3.064995 1.393648 3.840432 4.494160 17 C 3.548721 3.660775 1.395492 3.583430 4.888812 18 C 3.670999 4.425493 5.880542 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853840 5.829519 20 C 4.723228 4.816232 2.436807 4.643018 6.145021 21 C 4.797931 2.527923 3.431187 6.002917 5.394143 22 C 3.914101 4.506448 6.162369 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161712 6.512798 24 C 4.940130 5.573228 7.019835 5.312444 3.585361 25 C 5.598246 3.473894 4.010407 6.515991 6.180260 26 C 6.159329 6.718527 8.317240 6.569420 4.720263 27 C 5.225433 5.825505 7.025066 5.364866 4.127871 28 C 7.354488 7.858197 9.422651 7.643703 5.971466 29 C 6.588825 7.107268 8.299324 6.631925 5.513513 30 C 7.537653 8.026578 9.413859 7.669594 6.301486 31 C 8.921572 9.364578 10.722451 8.981604 7.721616 32 H 1.094993 2.806389 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897556 4.203640 3.033773 35 H 2.160619 4.172500 3.509755 1.090490 2.738069 36 H 2.170086 4.239837 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722376 38 H 3.227567 2.450112 2.685730 3.766530 3.750315 39 H 3.735347 3.917146 2.133605 3.577870 4.908520 40 H 5.159343 5.044443 3.426075 5.645409 6.479981 41 H 5.604231 5.735566 3.423560 5.339522 6.999166 42 H 4.942073 2.860788 3.752226 6.229848 5.529016 43 H 4.948849 5.364153 7.159069 5.825738 3.494276 44 H 6.457699 4.456991 4.797616 7.243172 7.037811 45 H 6.334165 6.888464 8.583715 6.863482 4.839123 46 H 4.581193 5.216603 6.173981 4.623338 3.728218 47 H 8.291630 8.766133 10.410429 8.612456 6.866413 48 H 7.060600 7.544495 8.550634 6.972547 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767543 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106969 2.428094 0.000000 21 C 3.402359 4.185117 6.870461 4.129395 4.804896 22 C 6.652440 7.247172 1.368381 8.008078 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911135 7.745844 1.475048 9.258360 9.117004 25 C 4.534501 4.153215 7.384874 5.130986 4.785575 26 C 9.126019 9.106639 2.508039 10.487481 10.473719 27 C 8.099629 7.516358 2.484433 9.395700 8.888640 28 C 10.322053 10.101085 3.778905 11.674911 11.479509 29 C 9.423142 8.687911 3.763852 10.700849 10.047477 30 C 10.454446 9.913568 4.266656 11.771165 11.286227 31 C 11.808452 11.139278 5.704571 13.109711 12.500552 32 H 2.766010 3.846956 4.314984 3.986052 4.811898 33 H 4.123140 4.470986 3.660359 5.449164 5.722578 34 H 2.941983 4.210032 4.681539 4.229804 5.209820 35 H 4.551008 3.774225 4.071747 5.567081 4.933142 36 H 3.380590 2.959060 5.335420 4.155651 3.803339 37 H 4.574050 4.589827 4.289931 5.531757 5.540669 38 H 3.962581 2.851109 4.918161 5.012432 4.165155 39 H 3.355098 1.083637 6.547200 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839241 2.167384 8.869599 3.400585 1.083204 42 H 3.335845 4.693614 7.095666 3.997796 5.204854 43 H 7.568026 8.282263 2.213722 8.915167 9.545095 44 H 5.408739 4.672484 8.125408 5.877646 5.188097 45 H 9.249404 9.498267 2.735433 10.614250 10.840254 46 H 7.331035 6.551337 2.673530 8.582161 7.912600 47 H 11.258029 11.134459 4.655150 12.619838 12.511580 48 H 9.762355 8.771820 4.633909 10.984359 10.096443 21 22 23 24 25 21 C 0.000000 22 C 6.838234 0.000000 23 C 4.756499 8.826319 0.000000 24 C 7.935175 2.536642 9.768463 0.000000 25 C 2.091578 7.702568 5.217707 8.163421 0.000000 26 C 9.018927 3.022460 11.072258 1.401382 9.328770 27 C 8.101148 3.766797 9.714275 1.400870 7.981348 28 C 10.095374 4.404268 12.175058 2.421977 10.203079 29 C 9.282037 4.948109 10.949113 2.422059 8.982895 30 C 10.213324 5.202952 12.118637 2.791746 10.045082 31 C 11.475727 6.616687 13.395653 4.229677 11.164118 32 H 4.769708 4.230426 4.838895 5.697233 5.924831 33 H 3.245649 3.817518 6.102002 4.693256 3.888717 34 H 2.642698 4.445453 5.187964 5.972831 4.134718 35 H 6.321402 4.870229 5.693618 4.863813 6.510950 36 H 5.984412 5.798427 4.302195 6.375508 6.461835 37 H 6.875096 4.677664 5.930528 5.330745 7.535812 38 H 3.770809 5.622417 5.056709 5.623469 3.250878 39 H 4.680259 7.217227 3.372224 7.354267 4.237615 40 H 4.581658 8.524816 2.163075 9.987064 5.829759 41 H 5.641589 9.388893 2.141564 9.781136 5.299663 42 H 1.081186 6.862518 4.882275 8.274444 3.152496 43 H 7.558043 1.079927 9.796972 2.941675 8.488653 44 H 3.135929 8.551843 5.751153 8.775397 1.080509 45 H 9.163337 2.726805 11.317338 2.162018 9.695079 46 H 7.455905 4.031231 8.803519 2.146726 7.219735 47 H 10.969737 5.068013 13.169675 3.406306 11.139763 48 H 9.611321 5.890366 11.100880 3.406729 9.087221 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805468 6.152682 8.075681 7.531704 8.391817 33 H 5.793250 4.972721 6.892826 6.217074 7.073938 34 H 7.003598 6.440618 8.236060 7.761925 8.569084 35 H 6.184237 4.662843 7.124721 5.846224 6.978725 36 H 7.651235 6.349720 8.708960 7.585306 8.679106 37 H 6.461415 5.534602 7.555068 6.775362 7.690693 38 H 6.962320 5.267868 7.825230 6.357892 7.561300 39 H 8.745064 6.945660 9.631580 8.025285 9.311020 40 H 11.157975 10.231110 12.393769 11.563095 12.578295 41 H 11.162400 9.422340 12.094477 10.502127 11.793600 42 H 9.288440 8.601742 10.444488 9.837309 10.692727 43 H 2.915975 4.304289 4.246651 5.302441 5.276822 44 H 9.947468 8.449335 10.720970 9.341947 10.443051 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399598 3.328946 0.000000 34 H 9.947795 2.561958 1.782522 0.000000 35 H 8.227305 3.061646 4.270103 4.699877 0.000000 36 H 9.963699 2.502275 4.748157 4.521660 1.777465 37 H 9.003293 2.488040 4.909276 4.831444 1.774747 38 H 8.741817 4.038728 2.568324 3.507205 3.450932 39 H 10.468013 4.301445 4.513824 4.670691 3.444679 40 H 13.943335 4.520772 6.127507 4.696194 6.453150 41 H 12.943799 5.786135 6.577153 6.217229 5.484384 42 H 12.001818 4.678412 3.636339 2.534593 6.707250 43 H 6.618871 5.166484 4.632382 5.207293 5.932828 44 H 11.473989 6.864976 4.778356 5.186517 7.124876 45 H 4.587330 6.825717 5.997471 7.007461 6.639661 46 H 4.600625 5.592873 4.469359 5.940859 3.822457 47 H 2.674412 8.950990 7.787391 9.076037 8.139443 48 H 2.673186 8.068166 6.702858 8.301861 6.074581 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964120 4.801383 0.000000 39 H 3.096277 4.633118 2.389498 0.000000 40 H 4.974722 6.200475 5.988229 4.955803 0.000000 41 H 4.460772 6.230383 4.724363 2.501723 4.297704 42 H 6.205046 6.991436 4.582140 5.346092 4.212836 43 H 6.842648 5.654770 6.600760 8.272186 9.365782 44 H 7.148662 8.296917 3.767896 4.598416 6.605081 45 H 7.950928 6.661167 7.482249 9.248854 11.196932 46 H 5.533716 4.945326 4.346737 5.923831 9.469194 47 H 9.689210 8.460583 8.859432 10.691160 13.301578 48 H 7.840835 7.199086 6.450512 8.003933 11.903150 41 42 43 44 45 41 H 0.000000 42 H 6.127716 0.000000 43 H 10.431289 7.513815 0.000000 44 H 5.502436 4.168940 9.341240 0.000000 45 H 11.600566 9.311112 2.266866 10.393082 0.000000 46 H 8.400496 8.023826 4.774202 7.656097 4.295454 47 H 13.147595 11.272065 4.702544 11.668158 2.461194 48 H 10.446497 10.257071 6.322328 9.331792 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303615649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3671 2944. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000820 -0.000003311 -0.000002002 2 9 0.000000526 -0.000002423 -0.000000100 3 9 -0.000000281 0.000001286 0.000000678 4 8 -0.000000336 0.000001440 0.000000710 5 7 0.000000099 -0.000001123 0.000003133 6 7 0.000000059 -0.000000284 -0.000001562 7 7 -0.000000359 0.000000171 0.000003870 8 7 -0.000000004 -0.000001215 0.000005425 9 7 -0.000000473 0.000002759 -0.000001161 10 6 -0.000000035 0.000000032 0.000000237 11 6 0.000000218 -0.000000447 -0.000001543 12 6 0.000000176 -0.000001450 0.000001452 13 6 -0.000000051 0.000000360 0.000000411 14 6 -0.000000036 0.000001032 -0.000002727 15 6 0.000000358 -0.000000985 -0.000001694 16 6 0.000000138 -0.000000884 0.000000165 17 6 -0.000000478 0.000001920 0.000000640 18 6 0.000000371 -0.000001199 -0.000001728 19 6 0.000000101 -0.000000603 0.000000259 20 6 -0.000000508 0.000002260 0.000000791 21 6 0.000000082 -0.000001962 0.000003915 22 6 0.000000639 -0.000002621 -0.000001889 23 6 -0.000000265 0.000000983 0.000000556 24 6 0.000000175 -0.000000319 -0.000001593 25 6 -0.000000299 0.000000076 0.000005254 26 6 0.000000418 -0.000001127 -0.000002003 27 6 -0.000000187 0.000001348 -0.000001146 28 6 0.000000193 -0.000000279 -0.000002034 29 6 -0.000000245 0.000002086 -0.000000907 30 6 -0.000000106 0.000001299 -0.000001430 31 6 -0.000000587 0.000002029 -0.000001144 32 1 0.000000412 -0.000001426 -0.000001903 33 1 0.000000194 -0.000001425 0.000001568 34 1 0.000000484 -0.000002582 0.000001060 35 1 -0.000000278 0.000002001 -0.000002390 36 1 -0.000000149 0.000001475 -0.000002683 37 1 0.000000107 0.000000662 -0.000004019 38 1 -0.000000448 0.000001532 0.000001894 39 1 -0.000000655 0.000002901 0.000000837 40 1 0.000000326 -0.000001594 0.000000098 41 1 -0.000000784 0.000003479 0.000001029 42 1 0.000000470 -0.000003117 0.000003477 43 1 0.000000913 -0.000003714 -0.000002066 44 1 -0.000000608 0.000001029 0.000006231 45 1 0.000000637 -0.000002360 -0.000002437 46 1 -0.000000376 0.000001917 -0.000000777 47 1 0.000000316 -0.000000963 -0.000002211 48 1 -0.000000683 0.000003333 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000058 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -4.09D-12 DEPred=-2.31D-11 R= 1.77D-01 Trust test= 1.77D-01 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.69479254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 -0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11463 A50 2.12642 -0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 -0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 -0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 0.00000 0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 -0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 0.00000 0.00000 0.00000 0.00000 2.08714 A79 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13846 0.00000 0.00000 0.00001 0.00001 -3.13845 D3 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 -0.00000 0.00000 0.00000 0.00000 3.12664 D5 -2.90048 0.00000 0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82162 -0.00000 0.00000 -0.00000 -0.00000 -0.82162 D7 1.30042 -0.00000 0.00000 -0.00000 -0.00000 1.30042 D8 3.02897 0.00000 0.00000 0.00001 0.00001 3.02898 D9 0.01399 0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01982 0.00000 0.00000 0.00001 0.00001 -1.01981 D11 1.05758 0.00000 0.00000 0.00001 0.00001 1.05759 D12 3.12689 0.00000 0.00000 0.00001 0.00001 3.12690 D13 1.96658 0.00000 0.00000 0.00002 0.00002 1.96660 D14 -2.23920 0.00000 0.00000 0.00002 0.00002 -2.23918 D15 -0.16989 0.00000 0.00000 0.00002 0.00002 -0.16987 D16 -0.01980 -0.00000 0.00000 0.00000 0.00000 -0.01980 D17 3.12901 0.00000 0.00000 0.00000 0.00000 3.12901 D18 -3.01909 -0.00000 0.00000 -0.00001 -0.00001 -3.01910 D19 0.12973 0.00000 0.00000 -0.00001 -0.00001 0.12972 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14041 -0.00000 0.00000 -0.00001 -0.00001 3.14040 D22 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13490 D24 -0.00405 0.00000 0.00000 0.00001 0.00001 -0.00404 D25 3.13233 -0.00000 0.00000 0.00000 0.00000 3.13233 D26 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D27 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92924 -0.00000 0.00000 0.00000 0.00000 -0.92924 D31 1.22419 0.00000 0.00000 0.00001 0.00001 1.22420 D32 -3.00950 -0.00000 0.00000 0.00000 0.00000 -3.00949 D33 -2.99533 0.00000 0.00000 0.00001 0.00001 -2.99532 D34 -0.84190 0.00000 0.00000 0.00001 0.00001 -0.84189 D35 1.20760 0.00000 0.00000 0.00001 0.00001 1.20760 D36 1.16470 -0.00000 0.00000 0.00001 0.00001 1.16471 D37 -2.96505 0.00000 0.00000 0.00001 0.00001 -2.96505 D38 -0.91556 -0.00000 0.00000 0.00001 0.00001 -0.91555 D39 1.29046 -0.00000 0.00000 0.00000 0.00000 1.29046 D40 -0.78996 0.00000 0.00000 0.00000 0.00000 -0.78996 D41 -2.90126 0.00000 0.00000 0.00000 0.00000 -2.90126 D42 -2.94496 -0.00000 0.00000 0.00000 0.00000 -2.94496 D43 1.25780 -0.00000 0.00000 0.00000 0.00000 1.25780 D44 -0.85350 0.00000 0.00000 0.00000 0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 0.00000 0.00000 -0.83213 D46 -2.91256 0.00000 0.00000 0.00000 0.00000 -2.91256 D47 1.25933 0.00000 0.00000 0.00000 0.00000 1.25933 D48 -3.04281 0.00000 0.00000 0.00000 0.00000 -3.04281 D49 0.09997 0.00000 0.00000 0.00000 0.00000 0.09997 D50 1.18203 -0.00000 0.00000 -0.00000 -0.00000 1.18203 D51 -1.95837 -0.00000 0.00000 -0.00000 -0.00000 -1.95837 D52 -0.93679 0.00000 0.00000 0.00000 0.00000 -0.93679 D53 2.20600 0.00000 0.00000 -0.00000 -0.00000 2.20599 D54 1.10602 -0.00000 0.00000 0.00000 0.00000 1.10602 D55 -0.99515 -0.00000 0.00000 0.00000 0.00000 -0.99515 D56 -3.08742 -0.00000 0.00000 0.00000 0.00000 -3.08742 D57 -1.06321 0.00000 0.00000 0.00000 0.00000 -1.06321 D58 3.11881 0.00000 0.00000 0.00000 0.00000 3.11881 D59 1.02653 0.00000 0.00000 0.00000 0.00000 1.02654 D60 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12898 D61 1.05303 -0.00000 0.00000 0.00000 0.00000 1.05304 D62 -1.03924 -0.00000 0.00000 0.00000 0.00000 -1.03924 D63 1.86190 -0.00000 0.00000 -0.00000 -0.00000 1.86190 D64 -1.28312 -0.00000 0.00000 0.00000 0.00000 -1.28312 D65 -2.25655 -0.00000 0.00000 -0.00000 -0.00000 -2.25655 D66 0.88161 0.00000 0.00000 0.00000 0.00000 0.88161 D67 -0.17299 -0.00000 0.00000 -0.00000 -0.00000 -0.17299 D68 2.96517 0.00000 0.00000 0.00000 0.00000 2.96517 D69 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D71 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D72 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D74 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D77 3.13594 -0.00000 0.00000 0.00000 0.00000 3.13594 D78 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13698 0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00699 0.00000 0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12667 0.00000 0.00000 -0.00000 -0.00000 -3.12667 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95731 -0.00000 0.00000 -0.00005 -0.00005 -2.95736 D90 0.18435 -0.00000 0.00000 -0.00005 -0.00005 0.18430 D91 0.19241 -0.00000 0.00000 -0.00005 -0.00005 0.19236 D92 -2.94912 -0.00000 0.00000 -0.00005 -0.00005 -2.94917 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14105 D94 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02102 0.00000 0.00000 -0.00000 -0.00000 0.02102 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 -0.00000 -0.00000 -3.12064 D105 3.13521 -0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01064 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13413 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.055653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758149 -1.550243 2.613089 2 9 0 -3.555631 -0.925060 1.740156 3 9 0 -6.938579 -0.986881 -1.491853 4 8 0 -0.783431 0.307275 -1.221418 5 7 0 -2.204345 2.004691 0.784782 6 7 0 1.569342 -1.036731 0.238595 7 7 0 -1.995112 2.742724 -0.324949 8 7 0 -3.830385 3.466198 0.764894 9 7 0 8.697227 0.779586 -1.731482 10 6 0 -1.506737 -0.179298 -0.116416 11 6 0 -0.867495 -1.537591 0.291238 12 6 0 -1.388211 0.834159 1.047334 13 6 0 -2.976249 -0.397453 -0.489811 14 6 0 -0.783595 -2.491035 -0.903387 15 6 0 0.498878 -1.349188 0.899699 16 6 0 -3.934663 -0.764742 0.452949 17 6 0 -3.420165 -0.237132 -1.803065 18 6 0 2.669318 -0.932472 1.066494 19 6 0 -5.270035 -0.968934 0.152498 20 6 0 -4.751870 -0.432980 -2.158324 21 6 0 -3.307263 2.438483 1.413099 22 6 0 2.416509 -1.173459 2.389551 23 6 0 -5.651673 -0.795617 -1.169312 24 6 0 3.974129 -0.574152 0.479260 25 6 0 -2.994013 3.608055 -0.292385 26 6 0 5.158261 -0.666178 1.223057 27 6 0 4.034639 -0.132381 -0.848751 28 6 0 6.375571 -0.316858 0.660497 29 6 0 5.247488 0.217947 -1.422714 30 6 0 6.421307 0.127368 -0.666618 31 6 0 7.681998 0.488628 -1.256359 32 1 0 -1.519275 -1.969149 1.058017 33 1 0 -0.343961 1.144527 1.132527 34 1 0 -1.719479 0.407350 1.993866 35 1 0 -0.125526 -2.073271 -1.666006 36 1 0 -1.773745 -2.651102 -1.336054 37 1 0 -0.383482 -3.455183 -0.582720 38 1 0 -1.026880 1.242016 -1.341419 39 1 0 -2.694963 0.040103 -2.559036 40 1 0 -5.980306 -1.249785 0.919856 41 1 0 -5.093334 -0.309542 -3.178861 42 1 0 -3.675372 1.985392 2.323135 43 1 0 3.095842 -1.143166 3.228496 44 1 0 -3.115515 4.364841 -1.053970 45 1 0 5.135465 -1.024361 2.246443 46 1 0 3.117861 -0.065301 -1.422399 47 1 0 7.289701 -0.391275 1.238506 48 1 0 5.291207 0.561993 -2.449951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445399 0.000000 3 F 8.741142 4.679107 0.000000 4 O 4.531036 4.239654 6.295540 0.000000 5 N 4.975604 3.364841 6.045291 2.987483 0.000000 6 N 2.561240 5.341583 8.682261 3.077910 4.877425 7 N 5.885752 4.489156 6.301547 2.864129 1.349064 8 N 7.045222 4.506636 5.880790 4.817485 2.186413 9 N 9.345178 12.848760 15.737099 9.506110 11.255076 10 C 3.802552 2.863737 5.661177 1.407464 2.463458 11 C 2.834409 3.114584 6.351438 2.387201 3.818183 12 C 3.569850 2.876207 6.369478 2.406367 1.450914 13 C 4.990256 2.363643 4.129355 2.416679 2.826786 14 C 3.953185 4.138210 6.363380 2.816325 5.007994 15 C 1.744520 4.162367 7.820906 2.981162 4.309191 16 C 5.225486 1.351396 3.585403 3.725988 3.282358 17 C 6.219726 3.611926 3.610847 2.754461 3.633310 18 C 2.534987 6.261299 9.942826 4.323540 5.697270 19 C 6.536929 2.337042 2.342702 4.862712 4.317486 20 C 7.373939 4.107466 2.352166 4.144186 4.592820 21 C 5.820437 3.388521 5.775667 4.225216 1.341412 22 C 1.715252 6.012476 10.130043 5.046909 5.833371 23 C 7.480765 3.588196 1.340427 4.991879 4.852245 24 C 3.981017 7.642662 11.096974 5.128703 6.702038 25 C 7.009176 4.999577 6.173473 4.079819 2.086777 26 C 4.698377 8.733060 12.401901 6.498213 7.844335 27 C 4.972932 8.058721 11.025210 4.852420 6.794146 28 C 6.073654 10.008214 13.503634 7.428490 8.889319 29 C 6.290339 9.423647 12.245678 6.034939 7.974667 30 C 6.755902 10.316950 13.431647 7.228307 8.946104 31 C 8.189585 11.715883 14.696729 8.467444 10.208059 32 H 2.789336 2.387924 6.069229 3.304451 4.041705 33 H 3.266267 3.868751 7.410754 2.536766 2.078903 34 H 3.217802 2.282792 6.429085 3.350261 2.061184 35 H 4.400579 4.968496 6.901323 2.509481 5.192073 36 H 4.818517 3.951886 5.428574 3.121835 5.134177 37 H 3.891698 4.675447 7.063168 3.837184 5.915727 38 H 5.159571 4.537280 6.319716 0.973349 2.547318 39 H 6.419039 4.489470 4.494647 2.348309 3.909147 40 H 6.954430 2.580191 2.608400 5.832409 4.986756 41 H 8.326217 5.190388 2.590311 4.773605 5.423320 42 H 5.678108 2.970679 5.834130 4.872706 2.128573 43 H 2.451376 6.819445 11.090345 6.079003 6.631194 44 H 7.964975 5.998658 6.591547 4.683001 3.127547 45 H 4.424011 8.706396 12.639573 6.988036 8.073686 46 H 4.904942 7.434813 10.098818 3.924193 6.122287 47 H 6.774501 10.870042 14.500124 8.468452 9.802216 48 H 7.116497 9.901256 12.364653 6.202855 8.290246 6 7 8 9 10 6 N 0.000000 7 N 5.225628 0.000000 8 N 7.050561 2.253753 0.000000 9 N 7.614917 10.961677 13.053385 0.000000 10 C 3.213018 2.969883 4.411993 10.375393 0.000000 11 C 2.488334 4.469038 5.834464 10.047120 1.555562 12 C 3.591853 2.427778 3.601612 10.461399 1.547727 13 C 4.647757 3.294012 4.151100 11.798187 1.531823 14 C 2.992564 5.403202 6.895993 10.063235 2.546839 15 C 1.296372 4.946058 6.476777 8.869482 2.534487 16 C 5.514888 4.082806 4.243705 12.912062 2.561590 17 C 5.450038 3.618721 4.525190 12.160182 2.551340 18 C 1.380664 6.099187 7.854005 6.862616 4.405223 19 C 6.840255 4.972874 4.702979 14.201800 3.854640 20 C 6.787301 4.587600 4.959629 13.510394 3.842477 21 C 6.102282 2.198889 1.322884 12.519908 3.526200 22 C 2.315814 6.493642 7.949189 7.761747 4.760261 23 C 7.360937 5.157833 5.022082 14.446046 4.320756 24 C 2.460670 6.876063 8.792977 5.387731 5.527262 25 C 6.533007 1.321992 1.355537 12.114303 4.072714 26 C 3.739895 8.073888 9.903646 4.831543 6.815676 27 C 2.842157 6.700633 8.798421 4.832249 5.589755 28 C 4.878120 8.966631 10.885033 3.509108 7.921698 29 C 4.226455 7.748215 9.886584 3.508771 6.890848 30 C 5.071105 8.820030 10.876314 2.595985 7.953028 31 C 6.475042 9.979725 12.061772 1.158054 9.283235 32 H 3.328725 4.933635 5.913556 10.941379 2.140798 33 H 3.036071 2.721170 4.204814 9.490986 2.159727 34 H 3.997835 3.302552 3.914441 11.069080 2.200615 35 H 2.752181 5.337377 7.093728 9.272759 2.810001 36 H 4.032610 5.492239 6.787128 11.025754 2.769228 37 H 3.215119 6.409200 7.848740 10.085247 3.494362 38 H 3.798618 2.054947 4.152491 9.742907 1.936757 39 H 5.212543 3.575625 4.906712 11.446121 2.725144 40 H 7.583316 5.776802 5.185235 15.052505 4.715148 41 H 7.523235 5.201934 5.603968 13.909015 4.717967 42 H 6.401996 3.226326 2.155210 13.075745 3.916666 43 H 3.358726 7.324269 8.676877 7.724886 5.770721 44 H 7.266057 2.101913 2.151016 12.363412 4.910842 45 H 4.092535 8.464520 10.136398 5.635980 7.100428 46 H 2.469917 5.935646 8.095299 5.651433 4.806818 47 H 5.842855 9.923412 11.779675 3.488965 8.902701 48 H 4.861736 7.896940 10.098172 3.487767 7.225437 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059716 0.000000 15 C 1.507547 2.889621 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840438 4.494157 17 C 3.548721 3.660775 1.395492 3.583434 4.888814 18 C 3.671000 4.425483 5.880541 4.269914 2.216367 19 C 4.441281 4.372692 2.449614 4.853847 5.829517 20 C 4.723229 4.816232 2.436807 4.643023 6.145023 21 C 4.797938 2.527923 3.431205 6.002929 5.394140 22 C 3.914101 4.506437 6.162366 4.777040 2.434717 23 C 5.056885 5.074130 2.788933 5.161719 6.512797 24 C 4.940130 5.573216 7.019834 5.312447 3.585361 25 C 5.598247 3.473895 4.010409 6.515994 6.180260 26 C 6.159333 6.718496 8.317234 6.569439 4.720266 27 C 5.225429 5.825516 7.025073 5.364850 4.127868 28 C 7.354492 7.858168 9.422645 7.643719 5.971469 29 C 6.588821 7.107276 8.299330 6.631912 5.513512 30 C 7.537653 8.026566 9.413860 7.669597 6.301486 31 C 8.921572 9.364565 10.722451 8.981606 7.721616 32 H 1.094993 2.806391 2.643629 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189933 2.642575 34 H 2.721693 1.089874 2.897556 4.203640 3.033766 35 H 2.160619 4.172498 3.509761 1.090490 2.738068 36 H 2.170086 4.239837 2.690925 1.092345 3.443600 37 H 2.162228 4.697341 4.010086 1.092016 2.722377 38 H 3.227567 2.450112 2.685728 3.766528 3.750318 39 H 3.735347 3.917146 2.133604 3.577871 4.908523 40 H 5.159344 5.044443 3.426075 5.645416 6.479978 41 H 5.604232 5.735566 3.423560 5.339527 6.999168 42 H 4.942084 2.860788 3.752252 6.229866 5.529011 43 H 4.948849 5.364142 7.159064 5.825740 3.494276 44 H 6.457700 4.456991 4.797615 7.243174 7.037812 45 H 6.334174 6.888418 8.583706 6.863515 4.839129 46 H 4.581184 5.216637 6.173996 4.623302 3.728213 47 H 8.291635 8.766094 10.410421 8.612481 6.866416 48 H 7.060594 7.544515 8.550644 6.972523 6.151356 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.634541 6.767545 0.000000 19 C 1.383902 2.789585 7.991874 0.000000 20 C 2.756200 1.392122 8.106971 2.428094 0.000000 21 C 3.402377 4.185137 6.870443 4.129416 4.804919 22 C 6.652432 7.247171 1.368381 8.008070 8.521569 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911131 7.745848 1.475048 9.258358 9.117008 25 C 4.534501 4.153218 7.384867 5.130986 4.785577 26 C 9.126009 9.106639 2.508040 10.487474 10.473720 27 C 8.099634 7.516368 2.484434 9.395705 8.888649 28 C 10.322044 10.101086 3.778905 11.674905 11.479512 29 C 9.423146 8.687921 3.763852 10.700854 10.047487 30 C 10.454444 9.913573 4.266657 11.771164 11.286234 31 C 11.808449 11.139283 5.704571 13.109711 12.500559 32 H 2.766008 3.846953 4.314984 3.986050 4.811895 33 H 4.123140 4.470986 3.660347 5.449163 5.722577 34 H 2.941983 4.210032 4.681525 4.229804 5.209821 35 H 4.551015 3.774233 4.071748 5.567090 4.933152 36 H 3.380599 2.959062 5.335422 4.155661 3.803344 37 H 4.574054 4.589830 4.289937 5.531762 5.540673 38 H 3.962580 2.851107 4.918163 5.012430 4.165153 39 H 3.355098 1.083637 6.547204 3.873186 2.148312 40 H 2.153584 3.872220 8.656684 1.082682 3.413417 41 H 3.839241 2.167384 8.869603 3.400585 1.083204 42 H 3.335876 4.693642 7.095645 3.997832 5.204887 43 H 7.568016 8.282261 2.213722 8.915157 9.545092 44 H 5.408737 4.672484 8.125404 5.877642 5.188096 45 H 9.249391 9.498265 2.735435 10.614241 10.840254 46 H 7.331046 6.551352 2.673531 8.582171 7.912613 47 H 11.258017 11.134458 4.655151 12.619829 12.511581 48 H 9.762363 8.771834 4.633910 10.984367 10.096456 21 22 23 24 25 21 C 0.000000 22 C 6.838212 0.000000 23 C 4.756523 8.826314 0.000000 24 C 7.935155 2.536643 9.768464 0.000000 25 C 2.091578 7.702558 5.217708 8.163412 0.000000 26 C 9.018876 3.022458 11.072256 1.401382 9.328730 27 C 8.101162 3.766801 9.714282 1.400870 7.981375 28 C 10.095325 4.404267 12.175057 2.421977 10.203041 29 C 9.282046 4.948113 10.949120 2.422059 8.982918 30 C 10.213302 5.202954 12.118640 2.791747 10.045073 31 C 11.475704 6.616688 13.395657 4.229677 11.164107 32 H 4.769717 4.230426 4.838892 5.697233 5.924832 33 H 3.245643 3.817508 6.102002 4.693241 3.888717 34 H 2.642698 4.445438 5.187964 5.972817 4.134718 35 H 6.321413 4.870230 5.693628 4.863815 6.510954 36 H 5.984429 5.798429 4.302203 6.375510 6.461838 37 H 6.875107 4.677671 5.930533 5.330751 7.535814 38 H 3.770815 5.622418 5.056707 5.623471 3.250881 39 H 4.680277 7.217229 3.372224 7.354273 4.237619 40 H 4.581677 8.524806 2.163075 9.987060 5.829758 41 H 5.641612 9.388893 2.141564 9.781143 5.299666 42 H 1.081186 6.862490 4.882312 8.274419 3.152496 43 H 7.558018 1.079927 9.796966 2.941676 8.488642 44 H 3.135929 8.551836 5.751150 8.775391 1.080509 45 H 9.163263 2.726799 11.317334 2.162019 9.695016 46 H 7.455951 4.031237 8.803530 2.146726 7.219798 47 H 10.969670 5.068010 13.169672 3.406306 11.139706 48 H 9.611350 5.890371 11.100890 3.406729 9.087269 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791010 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805473 6.152677 8.075685 7.531700 8.391817 33 H 5.793211 4.972735 6.892791 6.217082 7.073923 34 H 7.003564 6.440625 8.236029 7.761928 8.569070 35 H 6.184254 4.662824 7.124736 5.846209 6.978726 36 H 7.651253 6.349704 8.708976 7.585293 8.679108 37 H 6.461447 5.534580 7.555095 6.775345 7.690699 38 H 6.962306 5.267889 7.825218 6.357910 7.561302 39 H 8.745067 6.945672 9.631584 8.025297 9.311028 40 H 11.157966 10.231113 12.393761 11.563098 12.578293 41 H 11.162405 9.422351 12.094483 10.502138 11.793609 42 H 9.288384 8.601749 10.444433 9.837311 10.692699 43 H 2.915969 4.304296 4.246648 5.302449 5.276825 44 H 9.947430 8.449368 10.720934 9.341977 10.443045 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150572 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399583 3.328948 0.000000 34 H 9.947780 2.561961 1.782522 0.000000 35 H 8.227306 3.061646 4.270097 4.699875 0.000000 36 H 9.963700 2.502276 4.748155 4.521663 1.777465 37 H 9.003299 2.488040 4.909274 4.831443 1.774747 38 H 8.741817 4.038728 2.568324 3.507205 3.450931 39 H 10.468021 4.301442 4.513823 4.670691 3.444686 40 H 13.943333 4.520770 6.127507 4.696194 6.453159 41 H 12.943809 5.786132 6.577152 6.217229 5.484395 42 H 12.001789 4.678427 3.636331 2.534592 6.707265 43 H 6.618874 5.166483 4.632372 5.207277 5.932829 44 H 11.473982 6.864976 4.778358 5.186517 7.124880 45 H 4.587329 6.825727 5.997415 7.007413 6.639691 46 H 4.600625 5.592864 4.469401 5.940885 3.822414 47 H 2.674412 8.950997 7.787344 9.075996 8.139466 48 H 2.673186 8.068159 6.702881 8.301876 6.074553 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964115 4.801382 0.000000 39 H 3.096274 4.633120 2.389496 0.000000 40 H 4.974733 6.200480 5.988228 4.955803 0.000000 41 H 4.460776 6.230387 4.724360 2.501723 4.297704 42 H 6.205073 6.991452 4.582148 5.346116 4.212871 43 H 6.842651 5.654776 6.600762 8.272187 9.365770 44 H 7.148662 8.296918 3.767898 4.598417 6.605077 45 H 7.950959 6.661218 7.482226 9.248855 11.196919 46 H 5.533681 4.945276 4.346782 5.923848 9.469203 47 H 9.689233 8.460623 8.859412 10.691162 13.301566 48 H 7.840810 7.199052 6.450542 8.003948 11.903157 41 42 43 44 45 41 H 0.000000 42 H 6.127749 0.000000 43 H 10.431288 7.513781 0.000000 44 H 5.502434 4.168940 9.341232 0.000000 45 H 11.600570 9.311033 2.266848 10.393021 0.000000 46 H 8.400509 8.023864 4.774212 7.656166 4.295454 47 H 13.147600 11.271992 4.702537 11.668103 2.461193 48 H 10.446511 10.257093 6.322338 9.331848 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off 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 0.0617343 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302926255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2402 727. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000844 -0.000003126 -0.000001881 2 9 0.000000510 -0.000002419 -0.000000130 3 9 -0.000000309 0.000001271 0.000000654 4 8 -0.000000277 0.000001354 0.000000699 5 7 0.000000286 -0.000001076 0.000003310 6 7 0.000000121 -0.000000134 -0.000001639 7 7 -0.000000750 0.000000021 0.000003986 8 7 -0.000000586 -0.000001643 0.000004962 9 7 -0.000000479 0.000002711 -0.000001197 10 6 -0.000000169 0.000000076 0.000000210 11 6 0.000000240 -0.000000588 -0.000001576 12 6 0.000000137 -0.000001374 0.000001522 13 6 -0.000000023 0.000000289 0.000000430 14 6 -0.000000060 0.000001119 -0.000002686 15 6 0.000000260 -0.000001122 -0.000001719 16 6 0.000000197 -0.000000829 0.000000051 17 6 -0.000000400 0.000001898 0.000000741 18 6 0.000000490 -0.000001180 -0.000001622 19 6 0.000000150 -0.000000616 0.000000345 20 6 -0.000000467 0.000002272 0.000000756 21 6 0.000000326 -0.000001958 0.000003961 22 6 0.000000614 -0.000002713 -0.000002048 23 6 -0.000000307 0.000000974 0.000000608 24 6 0.000000136 -0.000000298 -0.000001595 25 6 0.000000259 0.000000668 0.000005428 26 6 0.000000283 -0.000001160 -0.000002007 27 6 -0.000000182 0.000001334 -0.000001024 28 6 0.000000268 -0.000000368 -0.000001905 29 6 -0.000000490 0.000002147 -0.000001056 30 6 -0.000000234 0.000001213 -0.000001327 31 6 -0.000000289 0.000002180 -0.000001228 32 1 0.000000429 -0.000001418 -0.000001929 33 1 0.000000216 -0.000001460 0.000001582 34 1 0.000000508 -0.000002544 0.000001051 35 1 -0.000000275 0.000001989 -0.000002411 36 1 -0.000000154 0.000001487 -0.000002684 37 1 0.000000108 0.000000648 -0.000004009 38 1 -0.000000455 0.000001512 0.000001873 39 1 -0.000000690 0.000002900 0.000000818 40 1 0.000000306 -0.000001593 0.000000085 41 1 -0.000000796 0.000003473 0.000001011 42 1 0.000000470 -0.000003152 0.000003473 43 1 0.000000897 -0.000003746 -0.000002081 44 1 -0.000000636 0.000001048 0.000006216 45 1 0.000000652 -0.000002411 -0.000002466 46 1 -0.000000362 0.000001973 -0.000000770 47 1 0.000000339 -0.000001011 -0.000002235 48 1 -0.000000661 0.000003384 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000076 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 5.00D-12 DEPred=-2.06D-11 R=-2.43D-01 Trust test=-2.43D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27952 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.25607846D-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= 2.06676511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87575 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 -0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11463 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08714 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12664 0.00000 0.00000 -0.00000 -0.00000 3.12663 D5 -2.90048 -0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82162 0.00000 0.00000 0.00000 0.00000 -0.82162 D7 1.30042 0.00000 0.00000 0.00000 0.00000 1.30042 D8 3.02898 0.00000 0.00000 -0.00001 -0.00001 3.02896 D9 0.01399 0.00000 0.00000 0.00001 0.00001 0.01400 D10 -1.01981 -0.00000 0.00000 -0.00002 -0.00002 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0.00000 0.00001 0.00001 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12064 0.00000 0.00000 0.00001 0.00001 -3.12063 D105 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 -0.00001 -0.00001 3.12441 D112 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13413 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.199473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550217 2.613107 2 9 0 -3.555641 -0.925050 1.740159 3 9 0 -6.938566 -0.986895 -1.491875 4 8 0 -0.783423 0.307279 -1.221401 5 7 0 -2.204356 2.004699 0.784783 6 7 0 1.569344 -1.036724 0.238606 7 7 0 -1.995105 2.742737 -0.324941 8 7 0 -3.830426 3.466172 0.764848 9 7 0 8.697226 0.779568 -1.731505 10 6 0 -1.506736 -0.179292 -0.116402 11 6 0 -0.867493 -1.537582 0.291261 12 6 0 -1.388220 0.834171 1.047346 13 6 0 -2.976244 -0.397452 -0.489807 14 6 0 -0.783597 -2.491035 -0.903357 15 6 0 0.498882 -1.349174 0.899716 16 6 0 -3.934664 -0.764740 0.452948 17 6 0 -3.420151 -0.237138 -1.803064 18 6 0 2.669324 -0.932464 1.066500 19 6 0 -5.270033 -0.968936 0.152489 20 6 0 -4.751853 -0.432991 -2.158332 21 6 0 -3.307302 2.438468 1.413067 22 6 0 2.416519 -1.173441 2.389559 23 6 0 -5.651662 -0.795626 -1.169325 24 6 0 3.974133 -0.574151 0.479259 25 6 0 -2.994020 3.608053 -0.292402 26 6 0 5.158277 -0.666247 1.223029 27 6 0 4.034629 -0.132315 -0.848731 28 6 0 6.375585 -0.316932 0.660464 29 6 0 5.247477 0.218010 -1.422699 30 6 0 6.421308 0.127361 -0.666630 31 6 0 7.681997 0.488615 -1.256377 32 1 0 -1.519271 -1.969134 1.058044 33 1 0 -0.343971 1.144543 1.132543 34 1 0 -1.719492 0.407365 1.993877 35 1 0 -0.125532 -2.073275 -1.665983 36 1 0 -1.773748 -2.651107 -1.336017 37 1 0 -0.383479 -3.455179 -0.582685 38 1 0 -1.026871 1.242019 -1.341406 39 1 0 -2.694945 0.040096 -2.559032 40 1 0 -5.980309 -1.249785 0.919843 41 1 0 -5.093310 -0.309558 -3.178872 42 1 0 -3.675430 1.985367 2.323091 43 1 0 3.095857 -1.143139 3.228501 44 1 0 -3.115514 4.364840 -1.053988 45 1 0 5.135489 -1.024487 2.246396 46 1 0 3.117842 -0.065182 -1.422358 47 1 0 7.289725 -0.391404 1.238451 48 1 0 5.291186 0.562108 -2.449920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531028 4.239653 6.295540 0.000000 5 N 4.975610 3.364839 6.045292 2.987484 0.000000 6 N 2.561240 5.341592 8.682256 3.077901 4.877435 7 N 5.885750 4.489162 6.301563 2.864135 1.349064 8 N 7.045235 4.506614 5.880743 4.817470 2.186414 9 N 9.345177 12.848771 15.737083 9.506102 11.255094 10 C 3.802553 2.863736 5.661177 1.407464 2.463458 11 C 2.834409 3.114585 6.351437 2.387200 3.818183 12 C 3.569854 2.876206 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826786 14 C 3.953185 4.138202 6.363367 2.816329 5.007993 15 C 1.744521 4.162377 7.820907 2.981154 4.309196 16 C 5.225501 1.351396 3.585403 3.725987 3.282358 17 C 6.219729 3.611926 3.610847 2.754461 3.633311 18 C 2.534987 6.261314 9.942826 4.323530 5.697284 19 C 6.536944 2.337041 2.342702 4.862712 4.317485 20 C 7.373945 4.107466 2.352166 4.144186 4.592821 21 C 5.820454 3.388497 5.775627 4.225204 1.341412 22 C 1.715252 6.012497 10.130051 5.046899 5.833383 23 C 7.480777 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642675 11.096969 5.128694 6.702054 25 C 7.009179 4.999575 6.173469 4.079815 2.086778 26 C 4.698377 8.733084 12.401899 6.498214 7.844384 27 C 4.972929 8.058721 11.025196 4.852397 6.794125 28 C 6.073654 10.008237 13.503630 7.428489 8.889365 29 C 6.290336 9.423648 12.245661 6.034919 7.974650 30 C 6.755900 10.316962 13.431635 7.228298 8.946120 31 C 8.189583 11.715895 14.696716 8.467435 10.208076 32 H 2.789338 2.387926 6.069236 3.304451 4.041703 33 H 3.266266 3.868751 7.410754 2.536766 2.078903 34 H 3.217815 2.282793 6.429087 3.350262 2.061184 35 H 4.400581 4.968487 6.901301 2.509484 5.192074 36 H 4.818517 3.951870 5.428558 3.121847 5.134175 37 H 3.891697 4.675443 7.063159 3.837187 5.915727 38 H 5.159564 4.537280 6.319717 0.973349 2.547319 39 H 6.419038 4.489471 4.494647 2.348310 3.909149 40 H 6.954449 2.580191 2.608400 5.832409 4.986756 41 H 8.326221 5.190388 2.590311 4.773605 5.423321 42 H 5.678131 2.970637 5.834069 4.872689 2.128573 43 H 2.451377 6.819468 11.090356 6.078993 6.631206 44 H 7.964975 5.998659 6.591550 4.682998 3.127548 45 H 4.424012 8.706429 12.639576 6.988042 8.073760 46 H 4.904938 7.434801 10.098798 3.924154 6.122228 47 H 6.774502 10.870071 14.500122 8.468456 9.802280 48 H 7.116494 9.901250 12.364631 6.202828 8.290206 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050569 2.253753 0.000000 9 N 7.614917 10.961679 13.053417 0.000000 10 C 3.213018 2.969890 4.411977 10.375394 0.000000 11 C 2.488334 4.469043 5.834451 10.047120 1.555562 12 C 3.591865 2.427778 3.601611 10.461416 1.547728 13 C 4.647755 3.294025 4.151069 11.798182 1.531822 14 C 2.992562 5.403211 6.895969 10.063234 2.546838 15 C 1.296372 4.946059 6.476779 8.869482 2.534487 16 C 5.514890 4.082817 4.243673 12.912063 2.561590 17 C 5.450028 3.618737 4.525153 12.160166 2.551339 18 C 1.380665 6.099189 7.854027 6.862616 4.405224 19 C 6.840255 4.972888 4.702939 14.201797 3.854640 20 C 6.787292 4.587617 4.959585 13.510374 3.842477 21 C 6.102294 2.198889 1.322884 12.519943 3.526184 22 C 2.315815 6.493642 7.949215 7.761745 4.760263 23 C 7.360932 5.157849 5.022036 14.446033 4.320756 24 C 2.460670 6.876066 8.793003 5.387731 5.527264 25 C 6.533010 1.321992 1.355538 12.114314 4.072711 26 C 3.739890 8.073924 9.903716 4.831544 6.815687 27 C 2.842163 6.700595 8.798400 4.832249 5.589744 28 C 4.878117 8.966664 10.885102 3.509108 7.921708 29 C 4.226459 7.748182 9.886569 3.508771 6.890838 30 C 5.071104 8.820031 10.876343 2.595985 7.953028 31 C 6.475042 9.979727 12.061803 1.158054 9.283235 32 H 3.328725 4.933639 5.913540 10.941379 2.140798 33 H 3.036087 2.721163 4.204822 9.491008 2.159727 34 H 3.997851 3.302551 3.914442 11.069102 2.200616 35 H 2.752181 5.337384 7.093705 9.272760 2.810000 36 H 4.032609 5.492252 6.787096 11.025753 2.769229 37 H 3.215114 6.409207 7.848719 10.085240 3.494362 38 H 3.798611 2.054953 4.152479 9.742901 1.936758 39 H 5.212531 3.575641 4.906679 11.446099 2.725145 40 H 7.583320 5.776813 5.185198 15.052507 4.715148 41 H 7.523223 5.201952 5.603923 13.908988 4.717967 42 H 6.402012 3.226325 2.155210 13.075791 3.916644 43 H 3.358726 7.324267 8.676908 7.724882 5.770722 44 H 7.266057 2.101914 2.151016 12.363415 4.910841 45 H 4.092525 8.464581 10.136500 5.635981 7.100445 46 H 2.469928 5.935568 8.095231 5.651433 4.806794 47 H 5.842850 9.923463 11.779769 3.488965 8.902715 48 H 4.861743 7.896880 10.098125 3.487767 7.225422 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507546 2.889627 3.861742 2.489914 0.000000 16 C 3.167170 3.064996 1.393648 3.840427 4.494163 17 C 3.548720 3.660776 1.395492 3.583426 4.888810 18 C 3.670999 4.425498 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723228 4.816232 2.436807 4.643013 6.145020 21 C 4.797925 2.527923 3.431176 6.002908 5.394145 22 C 3.914101 4.506449 6.162370 4.777038 2.434717 23 C 5.056885 5.074131 2.788933 5.161706 6.512798 24 C 4.940130 5.573233 7.019832 5.312444 3.585361 25 C 5.598245 3.473894 4.010406 6.515989 6.180261 26 C 6.159327 6.718537 8.317240 6.569416 4.720262 27 C 5.225434 5.825504 7.025060 5.364871 4.127871 28 C 7.354487 7.858205 9.422649 7.643700 5.971466 29 C 6.588825 7.107268 8.299317 6.631930 5.513514 30 C 7.537652 8.026582 9.413855 7.669595 6.301485 31 C 8.921572 9.364582 10.722446 8.981604 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189938 2.642581 34 H 2.721695 1.089874 2.897558 4.203640 3.033777 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722376 38 H 3.227567 2.450112 2.685729 3.766532 3.750312 39 H 3.735347 3.917148 2.133605 3.577867 4.908517 40 H 5.159344 5.044443 3.426075 5.645403 6.479985 41 H 5.604230 5.735567 3.423561 5.339517 6.999164 42 H 4.942065 2.860787 3.752210 6.229834 5.529018 43 H 4.948849 5.364153 7.159069 5.825739 3.494276 44 H 6.457699 4.456991 4.797616 7.243172 7.037810 45 H 6.334162 6.888477 8.583717 6.863475 4.839121 46 H 4.581195 5.216596 6.173973 4.623349 3.728219 47 H 8.291628 8.766145 10.410429 8.612451 6.866412 48 H 7.060602 7.544492 8.550626 6.972555 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767538 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402345 4.185105 6.870469 4.129379 4.804882 22 C 6.652445 7.247170 1.368380 8.008083 8.521569 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745838 1.475048 9.258361 9.116997 25 C 4.534498 4.153214 7.384875 5.130984 4.785573 26 C 9.126023 9.106634 2.508039 10.487484 10.473714 27 C 8.099627 7.516348 2.484433 9.395697 8.888629 28 C 10.322056 10.101078 3.778905 11.674912 11.479502 29 C 9.423140 8.687900 3.763852 10.700845 10.047465 30 C 10.454446 9.913559 4.266656 11.771163 11.286217 31 C 11.808451 11.139267 5.704570 13.109709 12.500541 32 H 2.766013 3.846959 4.314984 3.986056 4.811901 33 H 4.123140 4.470986 3.660364 5.449164 5.722578 34 H 2.941985 4.210034 4.681546 4.229806 5.209823 35 H 4.551001 3.774215 4.071748 5.567072 4.933131 36 H 3.380582 2.959058 5.335420 4.155643 3.803335 37 H 4.574048 4.589825 4.289930 5.531754 5.540666 38 H 3.962581 2.851108 4.918155 5.012432 4.165155 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335824 4.693597 7.095679 3.997771 5.204833 43 H 7.568032 8.282261 2.213722 8.915173 9.545095 44 H 5.408738 4.672485 8.125407 5.877645 5.188098 45 H 9.249411 9.498264 2.735433 10.614256 10.840250 46 H 7.331030 6.551325 2.673530 8.582154 7.912588 47 H 11.258033 11.134453 4.655150 12.619841 12.511573 48 H 9.762350 8.771807 4.633909 10.984352 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756483 8.826321 0.000000 24 C 7.935185 2.536642 9.768460 0.000000 25 C 2.091578 7.702567 5.217705 8.163421 0.000000 26 C 9.018946 3.022461 11.072257 1.401382 9.328779 27 C 8.101148 3.766795 9.714268 1.400870 7.981339 28 C 10.095392 4.404269 12.175055 2.421977 10.203086 29 C 9.282039 4.948108 10.949104 2.422059 8.982886 30 C 10.213334 5.202951 12.118630 2.791746 10.045082 31 C 11.475738 6.616686 13.395646 4.229676 11.164117 32 H 4.769701 4.230426 4.838900 5.697233 5.924830 33 H 3.245653 3.817518 6.102002 4.693262 3.888716 34 H 2.642699 4.445458 5.187966 5.972839 4.134719 35 H 6.321394 4.870231 5.693607 4.863814 6.510948 36 H 5.984399 5.798427 4.302188 6.375509 6.461834 37 H 6.875088 4.677665 5.930525 5.330744 7.535811 38 H 3.770806 5.622410 5.056708 5.623463 3.250877 39 H 4.680250 7.217222 3.372224 7.354258 4.237615 40 H 4.581642 8.524824 2.163075 9.987067 5.829756 41 H 5.641576 9.388890 2.141564 9.781127 5.299661 42 H 1.081186 6.862530 4.882252 8.274458 3.152496 43 H 7.558052 1.079927 9.796975 2.941674 8.488651 44 H 3.135930 8.551839 5.751152 8.775395 1.080509 45 H 9.163362 2.726808 11.317339 2.162018 9.695094 46 H 7.455895 4.031229 8.803510 2.146726 7.219718 47 H 10.969761 5.068014 13.169673 3.406306 11.139775 48 H 9.611316 5.890364 11.100869 3.406729 9.087206 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152683 8.075680 7.531705 8.391817 33 H 5.793261 4.972721 6.892837 6.217075 7.073944 34 H 7.003610 6.440620 8.236072 7.761927 8.569091 35 H 6.184234 4.662850 7.124719 5.846230 6.978726 36 H 7.651232 6.349725 8.708958 7.585311 8.679107 37 H 6.461408 5.534608 7.555062 6.775368 7.690693 38 H 6.962317 5.267856 7.825227 6.357881 7.561294 39 H 8.745055 6.945647 9.631570 8.025271 9.311007 40 H 11.157980 10.231109 12.393773 11.563093 12.578296 41 H 11.162392 9.422327 12.094466 10.502112 11.793587 42 H 9.288464 8.601746 10.444511 9.837315 10.692742 43 H 2.915977 4.304286 4.246652 5.302439 5.276821 44 H 9.947474 8.449324 10.720974 9.341935 10.443047 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399604 3.328943 0.000000 34 H 9.947802 2.561956 1.782522 0.000000 35 H 8.227307 3.061646 4.270107 4.699878 0.000000 36 H 9.963700 2.502275 4.748159 4.521658 1.777465 37 H 9.003293 2.488041 4.909278 4.831444 1.774747 38 H 8.741810 4.038728 2.568323 3.507205 3.450933 39 H 10.467999 4.301448 4.513824 4.670693 3.444670 40 H 13.943335 4.520776 6.127508 4.696196 6.453142 41 H 12.943784 5.786139 6.577152 6.217231 5.484373 42 H 12.001833 4.678401 3.636345 2.534593 6.707239 43 H 6.618870 5.166484 4.632380 5.207297 5.932830 44 H 11.473985 6.864976 4.778356 5.186518 7.124875 45 H 4.587330 6.825714 5.997486 7.007477 6.639654 46 H 4.600625 5.592875 4.469352 5.940856 3.822469 47 H 2.674411 8.950989 7.787404 9.076051 8.139439 48 H 2.673186 8.068168 6.702855 8.301860 6.074590 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801384 0.000000 39 H 3.096279 4.633116 2.389498 0.000000 40 H 4.974713 6.200473 5.988229 4.955803 0.000000 41 H 4.460769 6.230380 4.724362 2.501723 4.297704 42 H 6.205027 6.991424 4.582136 5.346078 4.212811 43 H 6.842649 5.654772 6.600752 8.272180 9.365792 44 H 7.148664 8.296917 3.767896 4.598418 6.605080 45 H 7.950920 6.661154 7.482250 9.248847 11.196940 46 H 5.533726 4.945340 4.346721 5.923817 9.469189 47 H 9.689205 8.460574 8.859431 10.691151 13.301584 48 H 7.840843 7.199096 6.450499 8.003917 11.903145 41 42 43 44 45 41 H 0.000000 42 H 6.127696 0.000000 43 H 10.431287 7.513830 0.000000 44 H 5.502437 4.168940 9.341235 0.000000 45 H 11.600560 9.311143 2.266872 10.393095 0.000000 46 H 8.400481 8.023820 4.774198 7.656077 4.295454 47 H 13.147586 11.272094 4.702546 11.668167 2.461195 48 H 10.446480 10.257071 6.322325 9.331773 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307025005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 0.000002 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1015. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2762 1500. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2458 957. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000728 -0.000003229 -0.000002065 2 9 0.000000489 -0.000002409 -0.000000130 3 9 -0.000000330 0.000001282 0.000000665 4 8 -0.000000434 0.000001537 0.000000684 5 7 -0.000000275 -0.000001119 0.000002799 6 7 0.000000161 -0.000000290 -0.000001506 7 7 0.000000324 0.000000508 0.000004205 8 7 0.000000378 -0.000000741 0.000005816 9 7 -0.000000514 0.000002780 -0.000001131 10 6 0.000000077 -0.000000042 0.000000351 11 6 0.000000125 -0.000000338 -0.000001547 12 6 0.000000213 -0.000001353 0.000001420 13 6 -0.000000211 0.000000405 0.000000331 14 6 -0.000000034 0.000000925 -0.000002796 15 6 0.000000397 -0.000000991 -0.000001614 16 6 0.000000239 -0.000000904 0.000000246 17 6 -0.000000450 0.000001952 0.000000705 18 6 0.000000199 -0.000001083 -0.000001813 19 6 0.000000080 -0.000000600 0.000000225 20 6 -0.000000548 0.000002253 0.000000796 21 6 0.000000103 -0.000002267 0.000003854 22 6 0.000000767 -0.000002765 -0.000001810 23 6 -0.000000186 0.000000978 0.000000530 24 6 0.000000206 -0.000000319 -0.000001606 25 6 -0.000000938 -0.000000624 0.000004889 26 6 0.000000410 -0.000001123 -0.000002017 27 6 -0.000000271 0.000001310 -0.000001121 28 6 0.000000114 -0.000000363 -0.000001863 29 6 -0.000000290 0.000002102 -0.000000885 30 6 -0.000000122 0.000001341 -0.000001445 31 6 -0.000000384 0.000002016 -0.000001290 32 1 0.000000404 -0.000001442 -0.000001905 33 1 0.000000163 -0.000001407 0.000001593 34 1 0.000000459 -0.000002634 0.000001030 35 1 -0.000000270 0.000002018 -0.000002373 36 1 -0.000000123 0.000001467 -0.000002671 37 1 0.000000115 0.000000675 -0.000004020 38 1 -0.000000383 0.000001544 0.000001884 39 1 -0.000000636 0.000002894 0.000000862 40 1 0.000000341 -0.000001601 0.000000119 41 1 -0.000000789 0.000003478 0.000001038 42 1 0.000000376 -0.000003114 0.000003436 43 1 0.000000920 -0.000003722 -0.000002093 44 1 -0.000000567 0.000001050 0.000006242 45 1 0.000000642 -0.000002357 -0.000002471 46 1 -0.000000361 0.000001936 -0.000000758 47 1 0.000000360 -0.000000974 -0.000002229 48 1 -0.000000674 0.000003360 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000064 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -2.68D-11 DEPred=-4.20D-11 R= 6.39D-01 Trust test= 6.39D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-8.23748735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Quartic linear search produced a step of -0.27724. Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 -0.00000 0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 0.00000 1.56117 A2 1.87576 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.210410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550223 2.613104 2 9 0 -3.555640 -0.925057 1.740157 3 9 0 -6.938566 -0.986893 -1.491875 4 8 0 -0.783424 0.307281 -1.221400 5 7 0 -2.204356 2.004698 0.784786 6 7 0 1.569344 -1.036725 0.238604 7 7 0 -1.995105 2.742737 -0.324938 8 7 0 -3.830421 3.466177 0.764858 9 7 0 8.697226 0.779567 -1.731505 10 6 0 -1.506736 -0.179291 -0.116403 11 6 0 -0.867493 -1.537582 0.291258 12 6 0 -1.388221 0.834169 1.047347 13 6 0 -2.976245 -0.397451 -0.489808 14 6 0 -0.783596 -2.491033 -0.903362 15 6 0 0.498882 -1.349176 0.899714 16 6 0 -3.934664 -0.764743 0.452946 17 6 0 -3.420152 -0.237133 -1.803064 18 6 0 2.669323 -0.932466 1.066499 19 6 0 -5.270033 -0.968939 0.152488 20 6 0 -4.751855 -0.432986 -2.158332 21 6 0 -3.307299 2.438468 1.413073 22 6 0 2.416518 -1.173443 2.389558 23 6 0 -5.651663 -0.795624 -1.169326 24 6 0 3.974133 -0.574151 0.479259 25 6 0 -2.994020 3.608053 -0.292397 26 6 0 5.158274 -0.666228 1.223035 27 6 0 4.034632 -0.132335 -0.848738 28 6 0 6.375583 -0.316913 0.660470 29 6 0 5.247480 0.217990 -1.422706 30 6 0 6.421308 0.127360 -0.666630 31 6 0 7.681998 0.488614 -1.256377 32 1 0 -1.519272 -1.969136 1.058040 33 1 0 -0.343972 1.144540 1.132545 34 1 0 -1.719494 0.407361 1.993877 35 1 0 -0.125532 -2.073272 -1.665987 36 1 0 -1.773747 -2.651105 -1.336023 37 1 0 -0.383478 -3.455178 -0.582691 38 1 0 -1.026871 1.242023 -1.341403 39 1 0 -2.694947 0.040103 -2.559031 40 1 0 -5.980308 -1.249791 0.919841 41 1 0 -5.093312 -0.309550 -3.178871 42 1 0 -3.675426 1.985368 2.323098 43 1 0 3.095855 -1.143143 3.228501 44 1 0 -3.115513 4.364841 -1.053982 45 1 0 5.135485 -1.024451 2.246408 46 1 0 3.117847 -0.065216 -1.422370 47 1 0 7.289720 -0.391370 1.238463 48 1 0 5.291191 0.562072 -2.449931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531029 4.239653 6.295540 0.000000 5 N 4.975611 3.364842 6.045292 2.987483 0.000000 6 N 2.561240 5.341591 8.682257 3.077903 4.877435 7 N 5.885750 4.489164 6.301563 2.864133 1.349064 8 N 7.045236 4.506622 5.880752 4.817471 2.186414 9 N 9.345177 12.848771 15.737084 9.506103 11.255095 10 C 3.802553 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569855 2.876207 6.369478 2.406367 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826786 14 C 3.953184 4.138200 6.363367 2.816330 5.007993 15 C 1.744521 4.162376 7.820907 2.981155 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219729 3.611926 3.610847 2.754461 3.633309 18 C 2.534987 6.261313 9.942826 4.323531 5.697284 19 C 6.536944 2.337042 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144186 4.592819 21 C 5.820454 3.388504 5.775632 4.225205 1.341412 22 C 1.715252 6.012495 10.130051 5.046900 5.833382 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642675 11.096969 5.128695 6.702054 25 C 7.009180 4.999578 6.173470 4.079813 2.086778 26 C 4.698377 8.733081 12.401899 6.498212 7.844375 27 C 4.972930 8.058723 11.025197 4.852402 6.794135 28 C 6.073655 10.008234 13.503630 7.428488 8.889358 29 C 6.290337 9.423650 12.245663 6.034924 7.974660 30 C 6.755901 10.316962 13.431636 7.228299 8.946121 31 C 8.189584 11.715894 14.696717 8.467436 10.208077 32 H 2.789338 2.387924 6.069236 3.304451 4.041703 33 H 3.266266 3.868751 7.410754 2.536766 2.078903 34 H 3.217816 2.282793 6.429085 3.350262 2.061184 35 H 4.400580 4.968486 6.901302 2.509484 5.192074 36 H 4.818516 3.951869 5.428559 3.121847 5.134175 37 H 3.891696 4.675441 7.063160 3.837187 5.915727 38 H 5.159564 4.537281 6.319719 0.973349 2.547317 39 H 6.419039 4.489471 4.494647 2.348310 3.909146 40 H 6.954448 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773606 5.423319 42 H 5.678132 2.970647 5.834076 4.872691 2.128573 43 H 2.451377 6.819466 11.090355 6.078993 6.631205 44 H 7.964976 5.998662 6.591551 4.682996 3.127547 45 H 4.424012 8.706424 12.639576 6.988039 8.073744 46 H 4.904939 7.434805 10.098801 3.924164 6.122248 47 H 6.774502 10.870067 14.500122 8.468453 9.802268 48 H 7.116495 9.901253 12.364632 6.202835 8.290223 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050569 2.253753 0.000000 9 N 7.614917 10.961679 13.053415 0.000000 10 C 3.213019 2.969889 4.411980 10.375395 0.000000 11 C 2.488334 4.469042 5.834453 10.047119 1.555562 12 C 3.591866 2.427778 3.601611 10.461417 1.547727 13 C 4.647755 3.294024 4.151075 11.798183 1.531822 14 C 2.992562 5.403210 6.895973 10.063232 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514890 4.082818 4.243682 12.912063 2.561590 17 C 5.450030 3.618735 4.525157 12.160167 2.551339 18 C 1.380665 6.099189 7.854025 6.862616 4.405224 19 C 6.840255 4.972889 4.702949 14.201797 3.854640 20 C 6.787294 4.587616 4.959591 13.510376 3.842477 21 C 6.102294 2.198889 1.322884 12.519942 3.526186 22 C 2.315815 6.493641 7.949212 7.761746 4.760263 23 C 7.360933 5.157849 5.022045 14.446034 4.320756 24 C 2.460670 6.876065 8.793001 5.387731 5.527264 25 C 6.533010 1.321992 1.355537 12.114314 4.072710 26 C 3.739892 8.073914 9.903703 4.831544 6.815685 27 C 2.842161 6.700607 8.798410 4.832249 5.589748 28 C 4.878118 8.966655 10.885089 3.509108 7.921706 29 C 4.226458 7.748192 9.886579 3.508771 6.890842 30 C 5.071104 8.820032 10.876341 2.595985 7.953029 31 C 6.475042 9.979728 12.061801 1.158054 9.283236 32 H 3.328725 4.933639 5.913543 10.941379 2.140798 33 H 3.036087 2.721163 4.204820 9.491009 2.159727 34 H 3.997852 3.302551 3.914442 11.069104 2.200615 35 H 2.752181 5.337383 7.093708 9.272758 2.810000 36 H 4.032609 5.492251 6.787101 11.025752 2.769230 37 H 3.215113 6.409206 7.848723 10.085238 3.494362 38 H 3.798612 2.054951 4.152479 9.742901 1.936758 39 H 5.212533 3.575637 4.906681 11.446100 2.725145 40 H 7.583319 5.776816 5.185209 15.052507 4.715148 41 H 7.523225 5.201950 5.603928 13.908990 4.717967 42 H 6.402013 3.226326 2.155210 13.075790 3.916647 43 H 3.358726 7.324265 8.676904 7.724884 5.770722 44 H 7.266056 2.101914 2.151016 12.363415 4.910841 45 H 4.092528 8.464563 10.136478 5.635980 7.100441 46 H 2.469924 5.935591 8.095253 5.651433 4.806801 47 H 5.842851 9.923448 11.779750 3.488964 8.902712 48 H 4.861741 7.896899 10.098143 3.487767 7.225427 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861742 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425498 5.880542 4.269911 2.216367 19 C 4.441281 4.372692 2.449614 4.853834 5.829521 20 C 4.723229 4.816232 2.436807 4.643015 6.145021 21 C 4.797927 2.527923 3.431179 6.002910 5.394145 22 C 3.914101 4.506448 6.162370 4.777038 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573233 7.019833 5.312444 3.585361 25 C 5.598244 3.473894 4.010405 6.515988 6.180260 26 C 6.159329 6.718531 8.317239 6.569421 4.720263 27 C 5.225432 5.825513 7.025063 5.364864 4.127870 28 C 7.354488 7.858200 9.422648 7.643704 5.971467 29 C 6.588824 7.107276 8.299320 6.631923 5.513513 30 C 7.537652 8.026583 9.413856 7.669594 6.301485 31 C 8.921571 9.364583 10.722447 8.981603 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642581 34 H 2.721695 1.089874 2.897557 4.203640 3.033777 35 H 2.160619 4.172502 3.509749 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766533 3.750312 39 H 3.735348 3.917146 2.133605 3.577870 4.908519 40 H 5.159343 5.044444 3.426075 5.645402 6.479984 41 H 5.604231 5.735566 3.423561 5.339519 6.999165 42 H 4.942069 2.860788 3.752215 6.229839 5.529019 43 H 4.948849 5.364152 7.159069 5.825739 3.494276 44 H 6.457698 4.456991 4.797615 7.243171 7.037810 45 H 6.334166 6.888465 8.583715 6.863485 4.839123 46 H 4.581192 5.216612 6.173978 4.623334 3.728217 47 H 8.291630 8.766136 10.410427 8.612458 6.866413 48 H 7.060599 7.544504 8.550629 6.972544 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402351 4.185107 6.870468 4.129385 4.804885 22 C 6.652444 7.247170 1.368381 8.008082 8.521569 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745839 1.475048 9.258361 9.116999 25 C 4.534500 4.153211 7.384874 5.130985 4.785571 26 C 9.126021 9.106634 2.508039 10.487483 10.473714 27 C 8.099629 7.516350 2.484433 9.395699 8.888632 28 C 10.322054 10.101078 3.778905 11.674911 11.479502 29 C 9.423142 8.687903 3.763852 10.700847 10.047468 30 C 10.454446 9.913560 4.266656 11.771163 11.286218 31 C 11.808451 11.139269 5.704570 13.109709 12.500542 32 H 2.766012 3.846960 4.314984 3.986055 4.811902 33 H 4.123140 4.470985 3.660364 5.449164 5.722577 34 H 2.941985 4.210033 4.681547 4.229805 5.209821 35 H 4.551001 3.774217 4.071748 5.567072 4.933133 36 H 3.380582 2.959060 5.335420 4.155643 3.803337 37 H 4.574047 4.589827 4.289930 5.531753 5.540668 38 H 3.962582 2.851109 4.918155 5.012433 4.165156 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335833 4.693601 7.095677 3.997780 5.204838 43 H 7.568030 8.282261 2.213722 8.915172 9.545095 44 H 5.408740 4.672483 8.125406 5.877647 5.188096 45 H 9.249408 9.498264 2.735434 10.614254 10.840251 46 H 7.331034 6.551329 2.673530 8.582158 7.912591 47 H 11.258030 11.134453 4.655150 12.619839 12.511574 48 H 9.762353 8.771811 4.633909 10.984354 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838239 0.000000 23 C 4.756488 8.826321 0.000000 24 C 7.935183 2.536643 9.768460 0.000000 25 C 2.091578 7.702565 5.217705 8.163421 0.000000 26 C 9.018935 3.022461 11.072256 1.401382 9.328768 27 C 8.101159 3.766797 9.714270 1.400870 7.981351 28 C 10.095382 4.404268 12.175054 2.421977 10.203077 29 C 9.282048 4.948109 10.949106 2.422059 8.982898 30 C 10.213334 5.202952 12.118631 2.791746 10.045082 31 C 11.475737 6.616687 13.395647 4.229677 11.164117 32 H 4.769703 4.230426 4.838899 5.697233 5.924829 33 H 3.245652 3.817516 6.102002 4.693262 3.888716 34 H 2.642699 4.445458 5.187965 5.972840 4.134719 35 H 6.321396 4.870231 5.693608 4.863814 6.510947 36 H 5.984402 5.798427 4.302189 6.375508 6.461833 37 H 6.875091 4.677666 5.930526 5.330743 7.535810 38 H 3.770805 5.622409 5.056709 5.623463 3.250875 39 H 4.680250 7.217222 3.372224 7.354259 4.237611 40 H 4.581650 8.524822 2.163075 9.987066 5.829759 41 H 5.641578 9.388891 2.141564 9.781129 5.299658 42 H 1.081186 6.862528 4.882259 8.274456 3.152496 43 H 7.558049 1.079927 9.796975 2.941675 8.488649 44 H 3.135929 8.551837 5.751153 8.775394 1.080509 45 H 9.163343 2.726806 11.317338 2.162018 9.695074 46 H 7.455916 4.031231 8.803512 2.146726 7.219742 47 H 10.969745 5.068013 13.169672 3.406306 11.139759 48 H 9.611332 5.890366 11.100871 3.406729 9.087226 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805469 6.152681 8.075681 7.531703 8.391817 33 H 5.793253 4.972732 6.892831 6.217085 7.073945 34 H 7.003605 6.440628 8.236067 7.761934 8.569093 35 H 6.184240 4.662842 7.124724 5.846223 6.978725 36 H 7.651237 6.349718 8.708962 7.585305 8.679106 37 H 6.461416 5.534597 7.555068 6.775358 7.690691 38 H 6.962312 5.267864 7.825222 6.357888 7.561294 39 H 8.745056 6.945651 9.631570 8.025274 9.311009 40 H 11.157979 10.231110 12.393772 11.563094 12.578296 41 H 11.162393 9.422329 12.094468 10.502114 11.793588 42 H 9.288453 8.601755 10.444501 9.837323 10.692741 43 H 2.915975 4.304289 4.246652 5.302442 5.276823 44 H 9.947462 8.449336 10.720964 9.341947 10.443047 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399606 3.328943 0.000000 34 H 9.947803 2.561956 1.782522 0.000000 35 H 8.227306 3.061646 4.270107 4.699878 0.000000 36 H 9.963699 2.502274 4.748159 4.521658 1.777465 37 H 9.003291 2.488041 4.909277 4.831444 1.774747 38 H 8.741811 4.038729 2.568322 3.507205 3.450934 39 H 10.468001 4.301449 4.513823 4.670692 3.444673 40 H 13.943335 4.520775 6.127508 4.696195 6.453141 41 H 12.943786 5.786140 6.577152 6.217230 5.484376 42 H 12.001833 4.678405 3.636343 2.534594 6.707242 43 H 6.618871 5.166484 4.632379 5.207297 5.932830 44 H 11.473985 6.864975 4.778355 5.186518 7.124874 45 H 4.587330 6.825718 5.997471 7.007466 6.639665 46 H 4.600625 5.592872 4.469373 5.940870 3.822452 47 H 2.674411 8.950991 7.787394 9.076043 8.139446 48 H 2.673186 8.068165 6.702871 8.301872 6.074578 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801384 0.000000 39 H 3.096282 4.633119 2.389498 0.000000 40 H 4.974712 6.200471 5.988230 4.955803 0.000000 41 H 4.460772 6.230382 4.724363 2.501723 4.297704 42 H 6.205033 6.991428 4.582136 5.346081 4.212822 43 H 6.842649 5.654772 6.600751 8.272181 9.365790 44 H 7.148663 8.296916 3.767894 4.598413 6.605083 45 H 7.950931 6.661170 7.482241 9.248847 11.196938 46 H 5.533712 4.945318 4.346737 5.923822 9.469192 47 H 9.689212 8.460585 8.859423 10.691151 13.301581 48 H 7.840833 7.199080 6.450510 8.003921 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127701 0.000000 43 H 10.431287 7.513826 0.000000 44 H 5.502433 4.168940 9.341233 0.000000 45 H 11.600561 9.311124 2.266866 10.393075 0.000000 46 H 8.400484 8.023838 4.774202 7.656102 4.295454 47 H 13.147587 11.272079 4.702544 11.668150 2.461194 48 H 10.446482 10.257085 6.322329 9.331795 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617343 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305121562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000686 -0.000002947 -0.000001973 2 9 0.000000484 -0.000002403 -0.000000118 3 9 -0.000000306 0.000001281 0.000000668 4 8 -0.000000360 0.000001374 0.000000650 5 7 0.000000017 -0.000001240 0.000003119 6 7 0.000000243 -0.000000121 -0.000001524 7 7 -0.000000273 0.000000165 0.000003810 8 7 -0.000000127 -0.000001403 0.000005057 9 7 -0.000000487 0.000002744 -0.000001172 10 6 0.000000092 -0.000000045 0.000000324 11 6 0.000000140 -0.000000436 -0.000001555 12 6 0.000000248 -0.000001399 0.000001485 13 6 -0.000000124 0.000000383 0.000000338 14 6 -0.000000057 0.000000987 -0.000002771 15 6 0.000000301 -0.000001231 -0.000001651 16 6 0.000000150 -0.000000894 0.000000251 17 6 -0.000000466 0.000001940 0.000000656 18 6 0.000000277 -0.000001020 -0.000001719 19 6 0.000000093 -0.000000596 0.000000223 20 6 -0.000000537 0.000002249 0.000000812 21 6 0.000000250 -0.000001861 0.000004025 22 6 0.000000801 -0.000002928 -0.000001990 23 6 -0.000000202 0.000000978 0.000000575 24 6 0.000000144 -0.000000296 -0.000001632 25 6 -0.000000386 0.000000326 0.000005566 26 6 0.000000319 -0.000001152 -0.000002048 27 6 -0.000000245 0.000001316 -0.000001022 28 6 0.000000196 -0.000000410 -0.000001800 29 6 -0.000000485 0.000002131 -0.000000974 30 6 -0.000000195 0.000001268 -0.000001358 31 6 -0.000000252 0.000002131 -0.000001299 32 1 0.000000425 -0.000001422 -0.000001932 33 1 0.000000213 -0.000001420 0.000001610 34 1 0.000000457 -0.000002605 0.000001029 35 1 -0.000000260 0.000002016 -0.000002397 36 1 -0.000000135 0.000001470 -0.000002681 37 1 0.000000117 0.000000669 -0.000004017 38 1 -0.000000437 0.000001565 0.000001891 39 1 -0.000000630 0.000002898 0.000000850 40 1 0.000000340 -0.000001593 0.000000107 41 1 -0.000000788 0.000003475 0.000001027 42 1 0.000000412 -0.000003160 0.000003464 43 1 0.000000913 -0.000003745 -0.000002101 44 1 -0.000000579 0.000000990 0.000006235 45 1 0.000000650 -0.000002415 -0.000002472 46 1 -0.000000343 0.000001987 -0.000000748 47 1 0.000000363 -0.000001017 -0.000002255 48 1 -0.000000659 0.000003413 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001716 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 0.000000057 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -2.00D-11 DEPred=-1.21D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.39962546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 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0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00001 0.00001 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 -0.00001 -0.00001 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.878075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550205 2.613115 2 9 0 -3.555642 -0.925036 1.740165 3 9 0 -6.938565 -0.986910 -1.491870 4 8 0 -0.783424 0.307270 -1.221405 5 7 0 -2.204357 2.004704 0.784767 6 7 0 1.569344 -1.036722 0.238611 7 7 0 -1.995107 2.742733 -0.324963 8 7 0 -3.830424 3.466180 0.764824 9 7 0 8.697225 0.779572 -1.731504 10 6 0 -1.506736 -0.179293 -0.116402 11 6 0 -0.867493 -1.537581 0.291270 12 6 0 -1.388221 0.834178 1.047338 13 6 0 -2.976244 -0.397456 -0.489805 14 6 0 -0.783596 -2.491042 -0.903341 15 6 0 0.498883 -1.349169 0.899724 16 6 0 -3.934664 -0.764737 0.452952 17 6 0 -3.420150 -0.237154 -1.803064 18 6 0 2.669324 -0.932461 1.066504 19 6 0 -5.270034 -0.968936 0.152495 20 6 0 -4.751853 -0.433011 -2.158331 21 6 0 -3.307300 2.438479 1.413050 22 6 0 2.416522 -1.173431 2.389564 23 6 0 -5.651662 -0.795638 -1.169321 24 6 0 3.974133 -0.574148 0.479262 25 6 0 -2.994019 3.608053 -0.292427 26 6 0 5.158286 -0.666319 1.223007 27 6 0 4.034619 -0.132239 -0.848704 28 6 0 6.375595 -0.317002 0.660442 29 6 0 5.247466 0.218088 -1.422672 30 6 0 6.421307 0.127365 -0.666627 31 6 0 7.681996 0.488620 -1.256374 32 1 0 -1.519271 -1.969127 1.058057 33 1 0 -0.343972 1.144551 1.132534 34 1 0 -1.719493 0.407378 1.993872 35 1 0 -0.125532 -2.073287 -1.665970 36 1 0 -1.773747 -2.651119 -1.336000 37 1 0 -0.383477 -3.455183 -0.582662 38 1 0 -1.026873 1.242010 -1.341417 39 1 0 -2.694944 0.040073 -2.559034 40 1 0 -5.980310 -1.249779 0.919851 41 1 0 -5.093309 -0.309588 -3.178872 42 1 0 -3.675428 1.985385 2.323078 43 1 0 3.095861 -1.143122 3.228505 44 1 0 -3.115513 4.364834 -1.054019 45 1 0 5.135505 -1.024621 2.246352 46 1 0 3.117824 -0.065050 -1.422313 47 1 0 7.289743 -0.391532 1.238409 48 1 0 5.291168 0.562243 -2.449874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445423 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531031 4.239654 6.295539 0.000000 5 N 4.975616 3.364838 6.045292 2.987483 0.000000 6 N 2.561240 5.341593 8.682255 3.077901 4.877435 7 N 5.885755 4.489160 6.301563 2.864134 1.349064 8 N 7.045241 4.506614 5.880750 4.817471 2.186414 9 N 9.345175 12.848771 15.737084 9.506102 11.255090 10 C 3.802555 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114588 6.351437 2.387200 3.818183 12 C 3.569860 2.876206 6.369479 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826786 14 C 3.953183 4.138205 6.363366 2.816330 5.007993 15 C 1.744521 4.162379 7.820907 2.981155 4.309197 16 C 5.225503 1.351396 3.585403 3.725987 3.282357 17 C 6.219730 3.611927 3.610847 2.754460 3.633311 18 C 2.534987 6.261317 9.942826 4.323532 5.697287 19 C 6.536947 2.337041 2.342702 4.862712 4.317485 20 C 7.373946 4.107466 2.352166 4.144185 4.592821 21 C 5.820459 3.388498 5.775633 4.225205 1.341412 22 C 1.715253 6.012501 10.130053 5.046903 5.833390 23 C 7.480778 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642677 11.096969 5.128695 6.702055 25 C 7.009185 4.999575 6.173475 4.079816 2.086778 26 C 4.698378 8.733094 12.401901 6.498226 7.844420 27 C 4.972926 8.058712 11.025193 4.852382 6.794083 28 C 6.073654 10.008246 13.503632 7.428500 8.889395 29 C 6.290334 9.423640 12.245659 6.034907 7.974613 30 C 6.755898 10.316962 13.431635 7.228298 8.946117 31 C 8.189581 11.715895 14.696716 8.467435 10.208073 32 H 2.789338 2.387929 6.069236 3.304451 4.041703 33 H 3.266271 3.868751 7.410754 2.536767 2.078903 34 H 3.217821 2.282792 6.429086 3.350262 2.061184 35 H 4.400579 4.968489 6.901300 2.509484 5.192073 36 H 4.818515 3.951873 5.428557 3.121848 5.134175 37 H 3.891693 4.675447 7.063159 3.837187 5.915727 38 H 5.159567 4.537280 6.319717 0.973349 2.547317 39 H 6.419038 4.489471 4.494647 2.348309 3.909150 40 H 6.954452 2.580191 2.608400 5.832409 4.986755 41 H 8.326222 5.190388 2.590311 4.773605 5.423322 42 H 5.678137 2.970638 5.834075 4.872690 2.128573 43 H 2.451379 6.819473 11.090358 6.078995 6.631212 44 H 7.964981 5.998658 6.591556 4.682999 3.127547 45 H 4.424013 8.706445 12.639577 6.988061 8.073823 46 H 4.904934 7.434783 10.098793 3.924121 6.122147 47 H 6.774503 10.870086 14.500126 8.468473 9.802330 48 H 7.116491 9.901236 12.364627 6.202807 8.290143 6 7 8 9 10 6 N 0.000000 7 N 5.225629 0.000000 8 N 7.050568 2.253753 0.000000 9 N 7.614917 10.961675 13.053410 0.000000 10 C 3.213018 2.969889 4.411979 10.375394 0.000000 11 C 2.488334 4.469043 5.834452 10.047120 1.555562 12 C 3.591865 2.427778 3.601611 10.461413 1.547728 13 C 4.647754 3.294024 4.151073 11.798182 1.531822 14 C 2.992562 5.403210 6.895972 10.063237 2.546839 15 C 1.296372 4.946059 6.476780 8.869482 2.534487 16 C 5.514891 4.082816 4.243676 12.912063 2.561590 17 C 5.450027 3.618738 4.525159 12.160166 2.551339 18 C 1.380664 6.099193 7.854030 6.862615 4.405225 19 C 6.840256 4.972887 4.702943 14.201797 3.854640 20 C 6.787291 4.587617 4.959592 13.510375 3.842477 21 C 6.102293 2.198889 1.322884 12.519937 3.526186 22 C 2.315815 6.493649 7.949220 7.761743 4.760266 23 C 7.360932 5.157849 5.022043 14.446033 4.320756 24 C 2.460670 6.876068 8.793003 5.387730 5.527264 25 C 6.533010 1.321992 1.355537 12.114307 4.072712 26 C 3.739885 8.073963 9.903756 4.831544 6.815697 27 C 2.842169 6.700549 8.798351 4.832249 5.589731 28 C 4.878113 8.966697 10.885136 3.509109 7.921716 29 C 4.226464 7.748139 9.886523 3.508771 6.890827 30 C 5.071104 8.820029 10.876338 2.595985 7.953028 31 C 6.475042 9.979724 12.061797 1.158054 9.283235 32 H 3.328725 4.933639 5.913542 10.941379 2.140798 33 H 3.036087 2.721164 4.204821 9.491004 2.159728 34 H 3.997851 3.302551 3.914442 11.069100 2.200615 35 H 2.752181 5.337383 7.093707 9.272763 2.809999 36 H 4.032609 5.492252 6.787100 11.025757 2.769230 37 H 3.215114 6.409206 7.848722 10.085243 3.494362 38 H 3.798611 2.054951 4.152479 9.742900 1.936758 39 H 5.212528 3.575642 4.906685 11.446099 2.725144 40 H 7.583320 5.776812 5.185201 15.052507 4.715148 41 H 7.523222 5.201953 5.603931 13.908989 4.717967 42 H 6.402012 3.226325 2.155210 13.075785 3.916646 43 H 3.358726 7.324272 8.676913 7.724876 5.770725 44 H 7.266056 2.101914 2.151016 12.363408 4.910843 45 H 4.092515 8.464647 10.136573 5.635982 7.100462 46 H 2.469940 5.935477 8.095141 5.651433 4.806767 47 H 5.842844 9.923517 11.779828 3.488965 8.902730 48 H 4.861750 7.896808 10.098048 3.487766 7.225404 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861742 2.489913 0.000000 16 C 3.167171 3.064995 1.393648 3.840429 4.494163 17 C 3.548719 3.660777 1.395492 3.583424 4.888810 18 C 3.670999 4.425500 5.880542 4.269909 2.216366 19 C 4.441282 4.372692 2.449614 4.853835 5.829522 20 C 4.723227 4.816233 2.436807 4.643011 6.145019 21 C 4.797927 2.527923 3.431179 6.002910 5.394146 22 C 3.914102 4.506455 6.162372 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161706 6.512798 24 C 4.940130 5.573234 7.019833 5.312444 3.585360 25 C 5.598246 3.473894 4.010409 6.515991 6.180262 26 C 6.159322 6.718564 8.317247 6.569394 4.720258 27 C 5.225440 5.825472 7.025052 5.364898 4.127875 28 C 7.354483 7.858228 9.422656 7.643682 5.971463 29 C 6.588831 7.107240 8.299310 6.631953 5.513516 30 C 7.537653 8.026580 9.413855 7.669597 6.301485 31 C 8.921572 9.364579 10.722446 8.981607 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897557 4.203640 3.033778 35 H 2.160619 4.172502 3.509748 1.090490 2.738069 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722375 38 H 3.227567 2.450112 2.685729 3.766533 3.750313 39 H 3.735345 3.917148 2.133605 3.577864 4.908515 40 H 5.159345 5.044443 3.426075 5.645405 6.479986 41 H 5.604229 5.735568 3.423561 5.339514 6.999163 42 H 4.942067 2.860787 3.752213 6.229837 5.529019 43 H 4.948850 5.364158 7.159072 5.825738 3.494277 44 H 6.457700 4.456991 4.797618 7.243174 7.037811 45 H 6.334150 6.888525 8.583727 6.863434 4.839113 46 H 4.581208 5.216534 6.173956 4.623402 3.728226 47 H 8.291622 8.766181 10.410440 8.612423 6.866408 48 H 7.060611 7.544446 8.550614 6.972594 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767538 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402347 4.185110 6.870471 4.129383 4.804888 22 C 6.652448 7.247171 1.368380 8.008086 8.521570 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911137 7.745838 1.475048 9.258361 9.116997 25 C 4.534500 4.153219 7.384878 5.130987 4.785580 26 C 9.126030 9.106638 2.508038 10.487489 10.473716 27 C 8.099619 7.516342 2.484433 9.395692 8.888626 28 C 10.322062 10.101082 3.778904 11.674917 11.479505 29 C 9.423133 8.687895 3.763851 10.700840 10.047462 30 C 10.454446 9.913559 4.266655 11.771163 11.286217 31 C 11.808451 11.139268 5.704569 13.109709 12.500541 32 H 2.766014 3.846958 4.314983 3.986056 4.811900 33 H 4.123140 4.470986 3.660368 5.449164 5.722578 34 H 2.941984 4.210034 4.681549 4.229805 5.209822 35 H 4.551002 3.774213 4.071746 5.567073 4.933129 36 H 3.380584 2.959056 5.335419 4.155644 3.803333 37 H 4.574050 4.589823 4.289927 5.531755 5.540664 38 H 3.962580 2.851109 4.918158 5.012431 4.165155 39 H 3.355098 1.083637 6.547192 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335828 4.693602 7.095681 3.997776 5.204839 43 H 7.568035 8.282262 2.213721 8.915177 9.545096 44 H 5.408740 4.672490 8.125410 5.877647 5.188104 45 H 9.249422 9.498270 2.735431 10.614263 10.840253 46 H 7.331014 6.551313 2.673530 8.582144 7.912580 47 H 11.258043 11.134460 4.655150 12.619849 12.511578 48 H 9.762338 8.771799 4.633909 10.984344 10.096424 21 22 23 24 25 21 C 0.000000 22 C 6.838247 0.000000 23 C 4.756489 8.826323 0.000000 24 C 7.935185 2.536641 9.768460 0.000000 25 C 2.091578 7.702573 5.217710 8.163422 0.000000 26 C 9.018982 3.022464 11.072260 1.401382 9.328820 27 C 8.101105 3.766789 9.714264 1.400870 7.981289 28 C 10.095423 4.404270 12.175058 2.421976 10.203121 29 C 9.281998 4.948103 10.949101 2.422059 8.982839 30 C 10.213330 5.202949 12.118631 2.791745 10.045077 31 C 11.475732 6.616684 13.395646 4.229676 11.164111 32 H 4.769703 4.230427 4.838899 5.697233 5.924831 33 H 3.245652 3.817524 6.102003 4.693263 3.888716 34 H 2.642699 4.445464 5.187966 5.972840 4.134719 35 H 6.321396 4.870229 5.693606 4.863814 6.510949 36 H 5.984402 5.798426 4.302187 6.375508 6.461837 37 H 6.875090 4.677661 5.930525 5.330742 7.535813 38 H 3.770806 5.622414 5.056708 5.623465 3.250878 39 H 4.680255 7.217222 3.372224 7.354257 4.237621 40 H 4.581645 8.524826 2.163075 9.987068 5.829758 41 H 5.641582 9.388891 2.141564 9.781127 5.299669 42 H 1.081186 6.862535 4.882258 8.274458 3.152496 43 H 7.558057 1.079927 9.796978 2.941671 8.488655 44 H 3.135930 8.551845 5.751157 8.775396 1.080509 45 H 9.163429 2.726816 11.317342 2.162018 9.695166 46 H 7.455814 4.031221 8.803502 2.146726 7.219623 47 H 10.969813 5.068018 13.169678 3.406306 11.139834 48 H 9.611248 5.890358 11.100864 3.406729 9.087126 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805460 6.152690 8.075675 7.531710 8.391817 33 H 5.793296 4.972681 6.892865 6.217041 7.073941 34 H 7.003635 6.440593 8.236092 7.761903 8.569089 35 H 6.184212 4.662880 7.124702 5.846256 6.978729 36 H 7.651211 6.349750 8.708941 7.585334 8.679110 37 H 6.461373 5.534646 7.555034 6.775401 7.690695 38 H 6.962340 5.267829 7.825247 6.357857 7.561293 39 H 8.745058 6.945641 9.631573 8.025266 9.311007 40 H 11.157986 10.231103 12.393778 11.563088 12.578296 41 H 11.162393 9.422325 12.094468 10.502110 11.793587 42 H 9.288498 8.601706 10.444539 9.837277 10.692737 43 H 2.915984 4.304275 4.246654 5.302428 5.276815 44 H 9.947516 8.449272 10.721011 9.341885 10.443042 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399601 3.328943 0.000000 34 H 9.947799 2.561956 1.782522 0.000000 35 H 8.227311 3.061646 4.270107 4.699878 0.000000 36 H 9.963703 2.502274 4.748160 4.521659 1.777465 37 H 9.003296 2.488041 4.909278 4.831444 1.774747 38 H 8.741810 4.038729 2.568323 3.507205 3.450933 39 H 10.467999 4.301445 4.513825 4.670693 3.444667 40 H 13.943335 4.520777 6.127508 4.696195 6.453143 41 H 12.943785 5.786137 6.577153 6.217231 5.484370 42 H 12.001828 4.678404 3.636343 2.534593 6.707240 43 H 6.618864 5.166486 4.632385 5.207303 5.932829 44 H 11.473978 6.864977 4.778355 5.186518 7.124876 45 H 4.587331 6.825701 5.997547 7.007523 6.639615 46 H 4.600626 5.592888 4.469274 5.940804 3.822531 47 H 2.674411 8.950981 7.787449 9.076085 8.139412 48 H 2.673186 8.068177 6.702800 8.301821 6.074633 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801384 0.000000 39 H 3.096276 4.633113 2.389499 0.000000 40 H 4.974714 6.200475 5.988228 4.955803 0.000000 41 H 4.460766 6.230377 4.724363 2.501723 4.297704 42 H 6.205031 6.991427 4.582136 5.346083 4.212816 43 H 6.842648 5.654769 6.600755 8.272181 9.365796 44 H 7.148666 8.296919 3.767896 4.598424 6.605081 45 H 7.950881 6.661090 7.482286 9.248851 11.196948 46 H 5.533775 4.945415 4.346661 5.923804 9.469179 47 H 9.689178 8.460530 8.859461 10.691156 13.301592 48 H 7.840882 7.199152 6.450457 8.003909 11.903137 41 42 43 44 45 41 H 0.000000 42 H 6.127703 0.000000 43 H 10.431288 7.513834 0.000000 44 H 5.502445 4.168940 9.341239 0.000000 45 H 11.600560 9.311206 2.266895 10.393169 0.000000 46 H 8.400477 8.023746 4.774183 7.655978 4.295453 47 H 13.147588 11.272143 4.702554 11.668230 2.461197 48 H 10.446477 10.257009 6.322311 9.331686 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305082930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3458 3300. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3048 1899. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000783 -0.000003185 -0.000002054 2 9 0.000000555 -0.000002418 -0.000000135 3 9 -0.000000347 0.000001276 0.000000659 4 8 -0.000000330 0.000001485 0.000000657 5 7 -0.000000152 -0.000001133 0.000002934 6 7 0.000000129 -0.000000201 -0.000001525 7 7 0.000000385 0.000000817 0.000004439 8 7 0.000000606 -0.000000505 0.000006009 9 7 -0.000000543 0.000002800 -0.000001092 10 6 -0.000000027 -0.000000042 0.000000297 11 6 0.000000180 -0.000000292 -0.000001547 12 6 0.000000220 -0.000001452 0.000001464 13 6 -0.000000170 0.000000354 0.000000374 14 6 -0.000000034 0.000000984 -0.000002736 15 6 0.000000367 -0.000001060 -0.000001623 16 6 0.000000197 -0.000000874 0.000000191 17 6 -0.000000416 0.000001923 0.000000706 18 6 0.000000296 -0.000001097 -0.000001736 19 6 0.000000088 -0.000000605 0.000000221 20 6 -0.000000569 0.000002253 0.000000770 21 6 -0.000000122 -0.000002359 0.000003646 22 6 0.000000692 -0.000002803 -0.000001916 23 6 -0.000000173 0.000000987 0.000000586 24 6 0.000000135 -0.000000311 -0.000001625 25 6 -0.000001170 -0.000000964 0.000004543 26 6 0.000000424 -0.000001102 -0.000002049 27 6 -0.000000184 0.000001300 -0.000001118 28 6 0.000000131 -0.000000324 -0.000001964 29 6 -0.000000278 0.000002098 -0.000000906 30 6 -0.000000156 0.000001341 -0.000001358 31 6 -0.000000419 0.000001957 -0.000001313 32 1 0.000000373 -0.000001441 -0.000001873 33 1 0.000000186 -0.000001434 0.000001583 34 1 0.000000466 -0.000002607 0.000001042 35 1 -0.000000269 0.000002005 -0.000002401 36 1 -0.000000138 0.000001468 -0.000002684 37 1 0.000000112 0.000000659 -0.000004033 38 1 -0.000000399 0.000001545 0.000001874 39 1 -0.000000668 0.000002909 0.000000848 40 1 0.000000333 -0.000001602 0.000000111 41 1 -0.000000778 0.000003488 0.000001024 42 1 0.000000406 -0.000003135 0.000003462 43 1 0.000000891 -0.000003746 -0.000002058 44 1 -0.000000568 0.000001077 0.000006273 45 1 0.000000659 -0.000002355 -0.000002425 46 1 -0.000000358 0.000001940 -0.000000780 47 1 0.000000334 -0.000000977 -0.000002210 48 1 -0.000000678 0.000003358 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006273 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000709 RMS 0.000000082 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 6.37D-11 DEPred=-3.88D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.63803854D-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: 0.54587 0.45413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 0.00000 -0.00000 2.71730 A1 1.56117 0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 -0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 -0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 -0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 -0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 0.00000 -0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 -0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 0.00000 2.11464 A50 2.12642 0.00000 -0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 -0.00000 0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 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0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.850510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550215 2.613111 2 9 0 -3.555640 -0.925047 1.740162 3 9 0 -6.938566 -0.986902 -1.491869 4 8 0 -0.783424 0.307276 -1.221403 5 7 0 -2.204356 2.004701 0.784775 6 7 0 1.569344 -1.036722 0.238609 7 7 0 -1.995103 2.742737 -0.324951 8 7 0 -3.830425 3.466176 0.764834 9 7 0 8.697226 0.779569 -1.731504 10 6 0 -1.506736 -0.179292 -0.116402 11 6 0 -0.867493 -1.537581 0.291265 12 6 0 -1.388221 0.834175 1.047342 13 6 0 -2.976244 -0.397453 -0.489805 14 6 0 -0.783596 -2.491037 -0.903350 15 6 0 0.498883 -1.349171 0.899720 16 6 0 -3.934663 -0.764740 0.452950 17 6 0 -3.420152 -0.237143 -1.803063 18 6 0 2.669324 -0.932463 1.066502 19 6 0 -5.270033 -0.968938 0.152493 20 6 0 -4.751855 -0.432998 -2.158329 21 6 0 -3.307303 2.438472 1.413055 22 6 0 2.416521 -1.173438 2.389562 23 6 0 -5.651662 -0.795631 -1.169321 24 6 0 3.974133 -0.574150 0.479261 25 6 0 -2.994021 3.608050 -0.292418 26 6 0 5.158281 -0.666280 1.223019 27 6 0 4.034625 -0.132279 -0.848718 28 6 0 6.375590 -0.316965 0.660454 29 6 0 5.247472 0.218046 -1.422686 30 6 0 6.421308 0.127362 -0.666628 31 6 0 7.681997 0.488616 -1.256376 32 1 0 -1.519271 -1.969130 1.058050 33 1 0 -0.343972 1.144547 1.132539 34 1 0 -1.719494 0.407371 1.993875 35 1 0 -0.125532 -2.073279 -1.665977 36 1 0 -1.773747 -2.651112 -1.336009 37 1 0 -0.383476 -3.455180 -0.582675 38 1 0 -1.026871 1.242017 -1.341410 39 1 0 -2.694947 0.040089 -2.559032 40 1 0 -5.980308 -1.249786 0.919848 41 1 0 -5.093312 -0.309568 -3.178870 42 1 0 -3.675433 1.985374 2.323080 43 1 0 3.095859 -1.143134 3.228503 44 1 0 -3.115512 4.364834 -1.054007 45 1 0 5.135497 -1.024549 2.246376 46 1 0 3.117834 -0.065120 -1.422336 47 1 0 7.289734 -0.391465 1.238432 48 1 0 5.291178 0.562171 -2.449898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531032 4.239654 6.295540 0.000000 5 N 4.975616 3.364842 6.045291 2.987482 0.000000 6 N 2.561240 5.341591 8.682256 3.077902 4.877434 7 N 5.885755 4.489165 6.301566 2.864133 1.349064 8 N 7.045242 4.506619 5.880744 4.817468 2.186414 9 N 9.345176 12.848770 15.737085 9.506103 11.255092 10 C 3.802556 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569860 2.876207 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826785 14 C 3.953183 4.138201 6.363367 2.816330 5.007993 15 C 1.744521 4.162376 7.820907 2.981155 4.309197 16 C 5.225501 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261314 9.942826 4.323532 5.697286 19 C 6.536945 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592819 21 C 5.820460 3.388500 5.775625 4.225202 1.341412 22 C 1.715252 6.012497 10.130052 5.046902 5.833388 23 C 7.480777 3.588196 1.340426 4.991879 4.852244 24 C 3.981016 7.642675 11.096969 5.128696 6.702055 25 C 7.009185 4.999577 6.173469 4.079812 2.086778 26 C 4.698378 8.733087 12.401901 6.498221 7.844402 27 C 4.972928 8.058715 11.025196 4.852391 6.794105 28 C 6.073655 10.008239 13.503632 7.428496 8.889380 29 C 6.290335 9.423643 12.245661 6.034914 7.974633 30 C 6.755899 10.316961 13.431636 7.228299 8.946119 31 C 8.189582 11.715894 14.696717 8.467436 10.208075 32 H 2.789337 2.387924 6.069235 3.304451 4.041703 33 H 3.266272 3.868751 7.410754 2.536766 2.078903 34 H 3.217821 2.282793 6.429085 3.350262 2.061184 35 H 4.400579 4.968486 6.901301 2.509484 5.192073 36 H 4.818515 3.951869 5.428558 3.121848 5.134175 37 H 3.891692 4.675442 7.063160 3.837187 5.915727 38 H 5.159567 4.537281 6.319720 0.973349 2.547316 39 H 6.419040 4.489471 4.494647 2.348310 3.909146 40 H 6.954449 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423318 42 H 5.678139 2.970639 5.834065 4.872688 2.128573 43 H 2.451378 6.819469 11.090357 6.078996 6.631211 44 H 7.964980 5.998662 6.591551 4.682995 3.127547 45 H 4.424013 8.706435 12.639577 6.988052 8.073790 46 H 4.904936 7.434791 10.098797 3.924139 6.122190 47 H 6.774502 10.870077 14.500125 8.468465 9.802304 48 H 7.116492 9.901242 12.364630 6.202819 8.290177 6 7 8 9 10 6 N 0.000000 7 N 5.225628 0.000000 8 N 7.050568 2.253753 0.000000 9 N 7.614917 10.961675 13.053413 0.000000 10 C 3.213018 2.969890 4.411977 10.375394 0.000000 11 C 2.488334 4.469043 5.834451 10.047120 1.555562 12 C 3.591865 2.427778 3.601611 10.461415 1.547727 13 C 4.647755 3.294026 4.151069 11.798182 1.531822 14 C 2.992562 5.403211 6.895969 10.063234 2.546838 15 C 1.296372 4.946058 6.476779 8.869482 2.534488 16 C 5.514890 4.082820 4.243676 12.912063 2.561590 17 C 5.450029 3.618737 4.525151 12.160167 2.551340 18 C 1.380664 6.099190 7.854029 6.862615 4.405225 19 C 6.840255 4.972891 4.702942 14.201797 3.854640 20 C 6.787293 4.587618 4.959583 13.510376 3.842477 21 C 6.102294 2.198889 1.322884 12.519942 3.526184 22 C 2.315815 6.493645 7.949220 7.761745 4.760265 23 C 7.360932 5.157852 5.022037 14.446034 4.320756 24 C 2.460670 6.876065 8.793004 5.387731 5.527264 25 C 6.533008 1.321992 1.355537 12.114311 4.072709 26 C 3.739888 8.073941 9.903735 4.831544 6.815692 27 C 2.842165 6.700572 8.798377 4.832249 5.589738 28 C 4.878115 8.966677 10.885118 3.509109 7.921712 29 C 4.226461 7.748160 9.886547 3.508771 6.890833 30 C 5.071104 8.820028 10.876341 2.595985 7.953028 31 C 6.475042 9.979724 12.061800 1.158054 9.283235 32 H 3.328725 4.933639 5.913541 10.941379 2.140798 33 H 3.036087 2.721162 4.204821 9.491007 2.159727 34 H 3.997852 3.302552 3.914442 11.069102 2.200615 35 H 2.752181 5.337383 7.093704 9.272761 2.809999 36 H 4.032609 5.492253 6.787097 11.025755 2.769230 37 H 3.215113 6.409207 7.848719 10.085240 3.494362 38 H 3.798610 2.054950 4.152477 9.742899 1.936758 39 H 5.212532 3.575639 4.906675 11.446101 2.725144 40 H 7.583319 5.776818 5.185203 15.052506 4.715148 41 H 7.523224 5.201953 5.603920 13.908991 4.717967 42 H 6.402013 3.226326 2.155210 13.075791 3.916644 43 H 3.358726 7.324270 8.676913 7.724880 5.770725 44 H 7.266054 2.101914 2.151016 12.363410 4.910840 45 H 4.092521 8.464610 10.136535 5.635981 7.100454 46 H 2.469933 5.935523 8.095188 5.651433 4.806781 47 H 5.842847 9.923486 11.779797 3.488964 8.902723 48 H 4.861746 7.896844 10.098088 3.487767 7.225413 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548721 3.660775 1.395492 3.583427 4.888811 18 C 3.670999 4.425500 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853834 5.829521 20 C 4.723228 4.816232 2.436807 4.643014 6.145021 21 C 4.797925 2.527923 3.431174 6.002907 5.394146 22 C 3.914102 4.506453 6.162372 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512798 24 C 4.940130 5.573234 7.019833 5.312443 3.585360 25 C 5.598243 3.473894 4.010404 6.515987 6.180260 26 C 6.159325 6.718550 8.317244 6.569405 4.720260 27 C 5.225436 5.825490 7.025056 5.364883 4.127873 28 C 7.354485 7.858217 9.422653 7.643691 5.971465 29 C 6.588828 7.107255 8.299315 6.631940 5.513515 30 C 7.537652 8.026582 9.413856 7.669595 6.301485 31 C 8.921572 9.364582 10.722447 8.981605 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897556 4.203640 3.033778 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766533 3.750312 39 H 3.735348 3.917146 2.133605 3.577869 4.908518 40 H 5.159343 5.044443 3.426075 5.645403 6.479984 41 H 5.604231 5.735566 3.423561 5.339518 6.999165 42 H 4.942066 2.860788 3.752207 6.229834 5.529019 43 H 4.948849 5.364157 7.159071 5.825738 3.494277 44 H 6.457697 4.456991 4.797615 7.243170 7.037809 45 H 6.334157 6.888500 8.583722 6.863456 4.839117 46 H 4.581200 5.216567 6.173966 4.623373 3.728222 47 H 8.291625 8.766163 10.410435 8.612438 6.866410 48 H 7.060605 7.544471 8.550620 6.972572 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402345 4.185101 6.870472 4.129379 4.804878 22 C 6.652446 7.247172 1.368380 8.008084 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745839 1.475048 9.258361 9.116999 25 C 4.534499 4.153210 7.384877 5.130985 4.785569 26 C 9.126026 9.106638 2.508039 10.487486 10.473716 27 C 8.099623 7.516346 2.484433 9.395694 8.888629 28 C 10.322058 10.101082 3.778904 11.674915 11.479505 29 C 9.423136 8.687899 3.763851 10.700843 10.047466 30 C 10.454446 9.913560 4.266655 11.771163 11.286219 31 C 11.808450 11.139269 5.704570 13.109709 12.500543 32 H 2.766011 3.846959 4.314984 3.986055 4.811901 33 H 4.123140 4.470986 3.660367 5.449164 5.722577 34 H 2.941984 4.210033 4.681549 4.229804 5.209821 35 H 4.551001 3.774216 4.071747 5.567072 4.933132 36 H 3.380582 2.959060 5.335419 4.155643 3.803337 37 H 4.574048 4.589826 4.289927 5.531754 5.540668 38 H 3.962582 2.851111 4.918156 5.012434 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335823 4.693592 7.095682 3.997769 5.204828 43 H 7.568033 8.282263 2.213721 8.915174 9.545096 44 H 5.408740 4.672482 8.125408 5.877647 5.188096 45 H 9.249416 9.498268 2.735432 10.614259 10.840253 46 H 7.331022 6.551321 2.673530 8.582149 7.912586 47 H 11.258037 11.134458 4.655150 12.619845 12.511577 48 H 9.762344 8.771805 4.633909 10.984348 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838247 0.000000 23 C 4.756481 8.826322 0.000000 24 C 7.935186 2.536642 9.768460 0.000000 25 C 2.091578 7.702571 5.217704 8.163422 0.000000 26 C 9.018965 3.022463 11.072259 1.401382 9.328799 27 C 8.101129 3.766793 9.714267 1.400870 7.981315 28 C 10.095408 4.404270 12.175057 2.421977 10.203103 29 C 9.282021 4.948106 10.949104 2.422059 8.982864 30 C 10.213334 5.202951 12.118631 2.791746 10.045080 31 C 11.475737 6.616685 13.395647 4.229676 11.164114 32 H 4.769701 4.230426 4.838899 5.697233 5.924829 33 H 3.245653 3.817523 6.102002 4.693264 3.888716 34 H 2.642700 4.445463 5.187965 5.972841 4.134719 35 H 6.321393 4.870230 5.693608 4.863814 6.510944 36 H 5.984398 5.798426 4.302188 6.375508 6.461832 37 H 6.875088 4.677661 5.930526 5.330741 7.535809 38 H 3.770803 5.622412 5.056711 5.623464 3.250873 39 H 4.680245 7.217224 3.372224 7.354260 4.237609 40 H 4.581643 8.524823 2.163075 9.987066 5.829758 41 H 5.641571 9.388892 2.141564 9.781129 5.299657 42 H 1.081186 6.862537 4.882248 8.274460 3.152496 43 H 7.558058 1.079927 9.796977 2.941673 8.488656 44 H 3.135929 8.551843 5.751153 8.775394 1.080509 45 H 9.163396 2.726812 11.317341 2.162018 9.695128 46 H 7.455857 4.031225 8.803507 2.146726 7.219672 47 H 10.969787 5.068016 13.169676 3.406306 11.139804 48 H 9.611284 5.890361 11.100867 3.406729 9.087168 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805464 6.152686 8.075678 7.531707 8.391817 33 H 5.793278 4.972703 6.892851 6.217060 7.073944 34 H 7.003623 6.440608 8.236083 7.761917 8.569091 35 H 6.184224 4.662864 7.124711 5.846242 6.978727 36 H 7.651222 6.349736 8.708950 7.585322 8.679108 37 H 6.461391 5.534624 7.555047 6.775382 7.690692 38 H 6.962327 5.267843 7.825235 6.357869 7.561293 39 H 8.745059 6.945647 9.631574 8.025271 9.311010 40 H 11.157982 10.231105 12.393775 11.563090 12.578295 41 H 11.162394 9.422328 12.094469 10.502113 11.793589 42 H 9.288483 8.601729 10.444527 9.837299 10.692742 43 H 2.915981 4.304282 4.246654 5.302435 5.276819 44 H 9.947494 8.449298 10.720991 9.341910 10.443044 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399604 3.328943 0.000000 34 H 9.947802 2.561956 1.782522 0.000000 35 H 8.227308 3.061646 4.270107 4.699878 0.000000 36 H 9.963701 2.502274 4.748159 4.521658 1.777465 37 H 9.003292 2.488041 4.909277 4.831444 1.774747 38 H 8.741809 4.038729 2.568321 3.507204 3.450934 39 H 10.468002 4.301448 4.513824 4.670692 3.444672 40 H 13.943334 4.520775 6.127508 4.696194 6.453141 41 H 12.943787 5.786139 6.577152 6.217229 5.484374 42 H 12.001833 4.678402 3.636345 2.534594 6.707238 43 H 6.618868 5.166485 4.632385 5.207302 5.932829 44 H 11.473981 6.864975 4.778355 5.186518 7.124872 45 H 4.587330 6.825709 5.997515 7.007500 6.639636 46 H 4.600625 5.592881 4.469316 5.940832 3.822498 47 H 2.674411 8.950985 7.787426 9.076068 8.139426 48 H 2.673186 8.068172 6.702830 8.301843 6.074609 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096282 4.633119 2.389500 0.000000 40 H 4.974712 6.200472 5.988231 4.955803 0.000000 41 H 4.460771 6.230382 4.724365 2.501723 4.297704 42 H 6.205027 6.991424 4.582133 5.346074 4.212811 43 H 6.842648 5.654768 6.600754 8.272183 9.365792 44 H 7.148662 8.296915 3.767893 4.598412 6.605083 45 H 7.950902 6.661123 7.482266 9.248851 11.196943 46 H 5.533749 4.945373 4.346692 5.923813 9.469184 47 H 9.689192 8.460552 8.859444 10.691156 13.301587 48 H 7.840861 7.199120 6.450479 8.003915 11.903141 41 42 43 44 45 41 H 0.000000 42 H 6.127691 0.000000 43 H 10.431289 7.513837 0.000000 44 H 5.502433 4.168940 9.341239 0.000000 45 H 11.600562 9.311176 2.266883 10.393130 0.000000 46 H 8.400481 8.023786 4.774192 7.656028 4.295454 47 H 13.147589 11.272120 4.702550 11.668196 2.461195 48 H 10.446481 10.257043 6.322320 9.331731 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306334455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2883 1273. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000695 -0.000003055 -0.000002011 2 9 0.000000492 -0.000002414 -0.000000106 3 9 -0.000000329 0.000001274 0.000000663 4 8 -0.000000366 0.000001423 0.000000659 5 7 -0.000000059 -0.000001018 0.000003006 6 7 0.000000134 -0.000000178 -0.000001479 7 7 -0.000000376 0.000000072 0.000004020 8 7 -0.000000255 -0.000001228 0.000005264 9 7 -0.000000533 0.000002742 -0.000001141 10 6 0.000000037 -0.000000040 0.000000322 11 6 0.000000153 -0.000000389 -0.000001530 12 6 0.000000208 -0.000001341 0.000001501 13 6 -0.000000166 0.000000345 0.000000279 14 6 -0.000000049 0.000000973 -0.000002769 15 6 0.000000408 -0.000001154 -0.000001687 16 6 0.000000230 -0.000000868 0.000000169 17 6 -0.000000417 0.000001931 0.000000749 18 6 0.000000230 -0.000001059 -0.000001789 19 6 0.000000086 -0.000000610 0.000000265 20 6 -0.000000517 0.000002255 0.000000785 21 6 0.000000444 -0.000002139 0.000004021 22 6 0.000000773 -0.000002864 -0.000001919 23 6 -0.000000219 0.000000995 0.000000545 24 6 0.000000192 -0.000000308 -0.000001598 25 6 -0.000000165 0.000000188 0.000005310 26 6 0.000000385 -0.000001121 -0.000002043 27 6 -0.000000221 0.000001330 -0.000001111 28 6 0.000000139 -0.000000393 -0.000001813 29 6 -0.000000443 0.000002104 -0.000000963 30 6 -0.000000223 0.000001270 -0.000001357 31 6 -0.000000220 0.000002129 -0.000001324 32 1 0.000000432 -0.000001427 -0.000001921 33 1 0.000000176 -0.000001445 0.000001607 34 1 0.000000476 -0.000002599 0.000001019 35 1 -0.000000266 0.000002010 -0.000002393 36 1 -0.000000134 0.000001472 -0.000002685 37 1 0.000000112 0.000000662 -0.000004027 38 1 -0.000000424 0.000001530 0.000001882 39 1 -0.000000652 0.000002901 0.000000857 40 1 0.000000327 -0.000001600 0.000000113 41 1 -0.000000792 0.000003479 0.000001023 42 1 0.000000403 -0.000003112 0.000003463 43 1 0.000000925 -0.000003740 -0.000002070 44 1 -0.000000624 0.000001052 0.000006220 45 1 0.000000646 -0.000002395 -0.000002453 46 1 -0.000000347 0.000001965 -0.000000756 47 1 0.000000359 -0.000000999 -0.000002235 48 1 -0.000000664 0.000003394 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000028 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -2.50D-11 DEPred=-2.85D-11 R= 8.77D-01 Trust test= 8.77D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.51226641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 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0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.639579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550210 2.613113 2 9 0 -3.555640 -0.925040 1.740165 3 9 0 -6.938568 -0.986910 -1.491865 4 8 0 -0.783426 0.307269 -1.221408 5 7 0 -2.204355 2.004703 0.784765 6 7 0 1.569343 -1.036721 0.238610 7 7 0 -1.995106 2.742732 -0.324966 8 7 0 -3.830416 3.466186 0.764829 9 7 0 8.697225 0.779575 -1.731500 10 6 0 -1.506737 -0.179294 -0.116404 11 6 0 -0.867493 -1.537582 0.291267 12 6 0 -1.388220 0.834176 1.047336 13 6 0 -2.976246 -0.397457 -0.489806 14 6 0 -0.783596 -2.491042 -0.903344 15 6 0 0.498882 -1.349170 0.899722 16 6 0 -3.934664 -0.764739 0.452953 17 6 0 -3.420154 -0.237153 -1.803064 18 6 0 2.669323 -0.932462 1.066503 19 6 0 -5.270034 -0.968938 0.152497 20 6 0 -4.751856 -0.433009 -2.158328 21 6 0 -3.307294 2.438483 1.413052 22 6 0 2.416521 -1.173436 2.389563 23 6 0 -5.651664 -0.795637 -1.169319 24 6 0 3.974132 -0.574148 0.479262 25 6 0 -2.994017 3.608053 -0.292428 26 6 0 5.158284 -0.666311 1.223010 27 6 0 4.034619 -0.132245 -0.848706 28 6 0 6.375593 -0.316994 0.660446 29 6 0 5.247467 0.218082 -1.422673 30 6 0 6.421307 0.127367 -0.666625 31 6 0 7.681996 0.488622 -1.256372 32 1 0 -1.519272 -1.969129 1.058053 33 1 0 -0.343971 1.144548 1.132532 34 1 0 -1.719493 0.407377 1.993870 35 1 0 -0.125532 -2.073287 -1.665972 36 1 0 -1.773747 -2.651119 -1.336004 37 1 0 -0.383477 -3.455184 -0.582666 38 1 0 -1.026873 1.242009 -1.341419 39 1 0 -2.694948 0.040075 -2.559034 40 1 0 -5.980308 -1.249782 0.919854 41 1 0 -5.093315 -0.309584 -3.178869 42 1 0 -3.675420 1.985391 2.323082 43 1 0 3.095859 -1.143129 3.228504 44 1 0 -3.115510 4.364834 -1.054020 45 1 0 5.135502 -1.024607 2.246358 46 1 0 3.117826 -0.065062 -1.422317 47 1 0 7.289740 -0.391519 1.238416 48 1 0 5.291170 0.562233 -2.449876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531034 4.239654 6.295539 0.000000 5 N 4.975617 3.364841 6.045293 2.987482 0.000000 6 N 2.561240 5.341591 8.682256 3.077902 4.877432 7 N 5.885757 4.489163 6.301563 2.864133 1.349064 8 N 7.045241 4.506623 5.880760 4.817472 2.186414 9 N 9.345175 12.848769 15.737087 9.506104 11.255087 10 C 3.802556 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114586 6.351437 2.387200 3.818183 12 C 3.569861 2.876206 6.369479 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826786 14 C 3.953182 4.138204 6.363368 2.816329 5.007993 15 C 1.744521 4.162377 7.820907 2.981156 4.309196 16 C 5.225501 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611926 3.610847 2.754460 3.633310 18 C 2.534987 6.261313 9.942826 4.323534 5.697285 19 C 6.536944 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144185 4.592821 21 C 5.820459 3.388505 5.775639 4.225206 1.341412 22 C 1.715253 6.012497 10.130052 5.046905 5.833390 23 C 7.480776 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642674 11.096970 5.128697 6.702052 25 C 7.009186 4.999579 6.173477 4.079815 2.086778 26 C 4.698378 8.733090 12.401901 6.498227 7.844414 27 C 4.972927 8.058710 11.025196 4.852385 6.794084 28 C 6.073654 10.008242 13.503633 7.428501 8.889389 29 C 6.290334 9.423639 12.245662 6.034910 7.974613 30 C 6.755899 10.316960 13.431637 7.228300 8.946114 31 C 8.189582 11.715893 14.696719 8.467437 10.208070 32 H 2.789337 2.387927 6.069235 3.304451 4.041703 33 H 3.266273 3.868751 7.410754 2.536767 2.078903 34 H 3.217821 2.282792 6.429085 3.350262 2.061184 35 H 4.400578 4.968489 6.901304 2.509484 5.192073 36 H 4.818514 3.951874 5.428560 3.121846 5.134176 37 H 3.891691 4.675445 7.063161 3.837186 5.915727 38 H 5.159569 4.537281 6.319719 0.973349 2.547317 39 H 6.419040 4.489470 4.494647 2.348308 3.909148 40 H 6.954448 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423321 42 H 5.678136 2.970648 5.834083 4.872692 2.128573 43 H 2.451379 6.819469 11.090357 6.078998 6.631212 44 H 7.964982 5.998662 6.591558 4.682998 3.127547 45 H 4.424013 8.706440 12.639577 6.988062 8.073814 46 H 4.904934 7.434783 10.098797 3.924125 6.122152 47 H 6.774503 10.870081 14.500126 8.468474 9.802322 48 H 7.116491 9.901236 12.364631 6.202810 8.290146 6 7 8 9 10 6 N 0.000000 7 N 5.225627 0.000000 8 N 7.050566 2.253753 0.000000 9 N 7.614917 10.961672 13.053403 0.000000 10 C 3.213018 2.969889 4.411982 10.375394 0.000000 11 C 2.488334 4.469042 5.834455 10.047121 1.555562 12 C 3.591863 2.427778 3.601611 10.461411 1.547727 13 C 4.647755 3.294024 4.151078 11.798183 1.531823 14 C 2.992563 5.403209 6.895976 10.063237 2.546839 15 C 1.296372 4.946059 6.476779 8.869482 2.534488 16 C 5.514890 4.082817 4.243684 12.912062 2.561590 17 C 5.450029 3.618736 4.525163 12.160169 2.551339 18 C 1.380664 6.099191 7.854026 6.862615 4.405225 19 C 6.840255 4.972888 4.702953 14.201798 3.854640 20 C 6.787293 4.587616 4.959599 13.510379 3.842477 21 C 6.102291 2.198889 1.322885 12.519931 3.526188 22 C 2.315815 6.493649 7.949218 7.761743 4.760266 23 C 7.360932 5.157849 5.022052 14.446036 4.320756 24 C 2.460670 6.876065 8.792998 5.387731 5.527264 25 C 6.533007 1.321992 1.355537 12.114304 4.072712 26 C 3.739886 8.073957 9.903746 4.831544 6.815696 27 C 2.842168 6.700551 8.798351 4.832249 5.589732 28 C 4.878114 8.966691 10.885126 3.509109 7.921716 29 C 4.226463 7.748140 9.886522 3.508771 6.890828 30 C 5.071104 8.820026 10.876332 2.595985 7.953028 31 C 6.475042 9.979721 12.061790 1.158054 9.283235 32 H 3.328725 4.933639 5.913545 10.941379 2.140798 33 H 3.036083 2.721164 4.204820 9.491002 2.159728 34 H 3.997849 3.302551 3.914442 11.069098 2.200615 35 H 2.752181 5.337382 7.093710 9.272764 2.809999 36 H 4.032609 5.492251 6.787106 11.025757 2.769230 37 H 3.215115 6.409205 7.848725 10.085244 3.494362 38 H 3.798610 2.054950 4.152480 9.742900 1.936758 39 H 5.212531 3.575639 4.906687 11.446103 2.725144 40 H 7.583319 5.776814 5.185212 15.052506 4.715148 41 H 7.523224 5.201951 5.603937 13.908994 4.717967 42 H 6.402009 3.226325 2.155210 13.075778 3.916649 43 H 3.358726 7.324274 8.676910 7.724877 5.770726 44 H 7.266054 2.101914 2.151016 12.363405 4.910843 45 H 4.092516 8.464639 10.136560 5.635982 7.100460 46 H 2.469939 5.935483 8.095146 5.651433 4.806770 47 H 5.842845 9.923510 11.779815 3.488965 8.902728 48 H 4.861749 7.896811 10.098049 3.487766 7.225405 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889627 3.861742 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840429 4.494162 17 C 3.548720 3.660776 1.395492 3.583427 4.888811 18 C 3.670999 4.425499 5.880542 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853837 5.829521 20 C 4.723227 4.816232 2.436807 4.643014 6.145020 21 C 4.797929 2.527923 3.431183 6.002913 5.394145 22 C 3.914102 4.506455 6.162372 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161708 6.512798 24 C 4.940130 5.573231 7.019833 5.312444 3.585360 25 C 5.598246 3.473894 4.010410 6.515991 6.180261 26 C 6.159322 6.718560 8.317247 6.569396 4.720259 27 C 5.225439 5.825473 7.025053 5.364896 4.127874 28 C 7.354483 7.858223 9.422656 7.643685 5.971463 29 C 6.588831 7.107240 8.299312 6.631951 5.513516 30 C 7.537653 8.026578 9.413856 7.669597 6.301485 31 C 8.921573 9.364577 10.722448 8.981608 7.721616 32 H 1.094993 2.806387 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642581 34 H 2.721695 1.089874 2.897556 4.203640 3.033777 35 H 2.160619 4.172501 3.509750 1.090490 2.738069 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766532 3.750313 39 H 3.735346 3.917147 2.133604 3.577867 4.908517 40 H 5.159344 5.044443 3.426075 5.645405 6.479984 41 H 5.604230 5.735567 3.423560 5.339518 6.999165 42 H 4.942070 2.860788 3.752219 6.229842 5.529019 43 H 4.948850 5.364159 7.159072 5.825737 3.494277 44 H 6.457700 4.456991 4.797619 7.243174 7.037811 45 H 6.334152 6.888518 8.583727 6.863438 4.839113 46 H 4.581206 5.216538 6.173959 4.623398 3.728225 47 H 8.291622 8.766175 10.410439 8.612426 6.866408 48 H 7.060610 7.544448 8.550616 6.972591 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402354 4.185112 6.870468 4.129390 4.804892 22 C 6.652446 7.247172 1.368380 8.008084 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745840 1.475048 9.258361 9.116999 25 C 4.534503 4.153218 7.384876 5.130990 4.785579 26 C 9.126028 9.106640 2.508038 10.487488 10.473718 27 C 8.099620 7.516345 2.484433 9.395692 8.888629 28 C 10.322060 10.101084 3.778904 11.674916 11.479507 29 C 9.423133 8.687899 3.763851 10.700841 10.047466 30 C 10.454446 9.913562 4.266655 11.771163 11.286220 31 C 11.808450 11.139271 5.704570 13.109709 12.500545 32 H 2.766012 3.846958 4.314983 3.986055 4.811900 33 H 4.123140 4.470986 3.660365 5.449164 5.722578 34 H 2.941983 4.210032 4.681547 4.229804 5.209821 35 H 4.551003 3.774217 4.071747 5.567075 4.933133 36 H 3.380586 2.959059 5.335419 4.155646 3.803336 37 H 4.574049 4.589826 4.289927 5.531756 5.540667 38 H 3.962581 2.851110 4.918158 5.012433 4.165156 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335836 4.693606 7.095676 3.997786 5.204845 43 H 7.568033 8.282264 2.213721 8.915174 9.545097 44 H 5.408743 4.672489 8.125408 5.877650 5.188104 45 H 9.249419 9.498271 2.735432 10.614261 10.840254 46 H 7.331016 6.551317 2.673530 8.582145 7.912585 47 H 11.258041 11.134462 4.655150 12.619847 12.511580 48 H 9.762340 8.771803 4.633909 10.984346 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756495 8.826323 0.000000 24 C 7.935180 2.536641 9.768461 0.000000 25 C 2.091578 7.702573 5.217712 8.163419 0.000000 26 C 9.018973 3.022464 11.072260 1.401382 9.328813 27 C 8.101104 3.766790 9.714266 1.400870 7.981291 28 C 10.095414 4.404270 12.175058 2.421977 10.203115 29 C 9.281997 4.948103 10.949104 2.422059 8.982840 30 C 10.213324 5.202949 12.118633 2.791745 10.045074 31 C 11.475726 6.616684 13.395649 4.229676 11.164108 32 H 4.769706 4.230426 4.838898 5.697232 5.924832 33 H 3.245650 3.817524 6.102003 4.693260 3.888716 34 H 2.642699 4.445464 5.187964 5.972838 4.134719 35 H 6.321398 4.870229 5.693610 4.863815 6.510949 36 H 5.984407 5.798425 4.302190 6.375509 6.461837 37 H 6.875093 4.677660 5.930526 5.330743 7.535813 38 H 3.770806 5.622416 5.056709 5.623465 3.250877 39 H 4.680256 7.217225 3.372224 7.354260 4.237618 40 H 4.581653 8.524823 2.163075 9.987066 5.829762 41 H 5.641585 9.388892 2.141564 9.781130 5.299668 42 H 1.081186 6.862532 4.882266 8.274452 3.152496 43 H 7.558054 1.079927 9.796977 2.941672 8.488656 44 H 3.135930 8.551845 5.751159 8.775393 1.080509 45 H 9.163417 2.726815 11.317342 2.162018 9.695156 46 H 7.455818 4.031222 8.803505 2.146726 7.219629 47 H 10.969801 5.068017 13.169678 3.406306 11.139825 48 H 9.611249 5.890358 11.100867 3.406729 9.087129 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805461 6.152689 8.075675 7.531710 8.391817 33 H 5.793290 4.972681 6.892859 6.217041 7.073938 34 H 7.003631 6.440593 8.236088 7.761903 8.569087 35 H 6.184215 4.662877 7.124704 5.846254 6.978729 36 H 7.651214 6.349748 8.708943 7.585333 8.679110 37 H 6.461377 5.534643 7.555037 6.775399 7.690696 38 H 6.962338 5.267832 7.825245 6.357860 7.561293 39 H 8.745061 6.945646 9.631577 8.025270 9.311011 40 H 11.157983 10.231103 12.393776 11.563088 12.578295 41 H 11.162395 9.422329 12.094471 10.502115 11.793591 42 H 9.288488 8.601705 10.444530 9.837275 10.692731 43 H 2.915983 4.304277 4.246654 5.302430 5.276816 44 H 9.947510 8.449274 10.721005 9.341887 10.443040 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399598 3.328943 0.000000 34 H 9.947797 2.561956 1.782522 0.000000 35 H 8.227311 3.061646 4.270106 4.699878 0.000000 36 H 9.963704 2.502275 4.748159 4.521659 1.777465 37 H 9.003296 2.488041 4.909277 4.831444 1.774747 38 H 8.741810 4.038729 2.568323 3.507205 3.450933 39 H 10.468004 4.301446 4.513824 4.670691 3.444671 40 H 13.943335 4.520775 6.127508 4.696194 6.453144 41 H 12.943790 5.786137 6.577153 6.217229 5.484375 42 H 12.001821 4.678408 3.636341 2.534593 6.707244 43 H 6.618865 5.166485 4.632386 5.207303 5.932828 44 H 11.473976 6.864977 4.778355 5.186518 7.124876 45 H 4.587331 6.825702 5.997539 7.007516 6.639619 46 H 4.600626 5.592887 4.469278 5.940807 3.822526 47 H 2.674411 8.950982 7.787442 9.076079 8.139414 48 H 2.673186 8.068177 6.702802 8.301822 6.074629 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801384 0.000000 39 H 3.096278 4.633116 2.389499 0.000000 40 H 4.974716 6.200474 5.988230 4.955803 0.000000 41 H 4.460770 6.230380 4.724364 2.501723 4.297704 42 H 6.205038 6.991431 4.582137 5.346085 4.212826 43 H 6.842648 5.654767 6.600758 8.272183 9.365792 44 H 7.148667 8.296918 3.767895 4.598421 6.605086 45 H 7.950886 6.661097 7.482283 9.248854 11.196944 46 H 5.533771 4.945408 4.346667 5.923810 9.469180 47 H 9.689181 8.460534 8.859459 10.691160 13.301589 48 H 7.840879 7.199147 6.450461 8.003914 11.903138 41 42 43 44 45 41 H 0.000000 42 H 6.127708 0.000000 43 H 10.431289 7.513831 0.000000 44 H 5.502443 4.168940 9.341241 0.000000 45 H 11.600562 9.311194 2.266893 10.393160 0.000000 46 H 8.400482 8.023750 4.774185 7.655984 4.295453 47 H 13.147591 11.272131 4.702553 11.668221 2.461196 48 H 10.446483 10.257009 6.322313 9.331691 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303807400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2245. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2402 727. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000849 -0.000003207 -0.000002002 2 9 0.000000544 -0.000002420 -0.000000146 3 9 -0.000000309 0.000001281 0.000000662 4 8 -0.000000293 0.000001415 0.000000677 5 7 0.000000059 -0.000001256 0.000003151 6 7 0.000000097 -0.000000177 -0.000001607 7 7 0.000000033 0.000000557 0.000004075 8 7 0.000000315 -0.000001048 0.000005588 9 7 -0.000000547 0.000002762 -0.000001115 10 6 -0.000000070 0.000000019 0.000000226 11 6 0.000000205 -0.000000392 -0.000001580 12 6 0.000000220 -0.000001505 0.000001463 13 6 -0.000000080 0.000000355 0.000000447 14 6 -0.000000038 0.000001038 -0.000002725 15 6 0.000000328 -0.000001059 -0.000001641 16 6 0.000000113 -0.000000873 0.000000200 17 6 -0.000000432 0.000001915 0.000000650 18 6 0.000000373 -0.000001162 -0.000001657 19 6 0.000000140 -0.000000600 0.000000245 20 6 -0.000000561 0.000002254 0.000000766 21 6 -0.000000148 -0.000001971 0.000003744 22 6 0.000000644 -0.000002745 -0.000001913 23 6 -0.000000223 0.000000976 0.000000613 24 6 0.000000175 -0.000000311 -0.000001603 25 6 -0.000000796 -0.000000305 0.000005030 26 6 0.000000373 -0.000001121 -0.000002011 27 6 -0.000000189 0.000001312 -0.000001116 28 6 0.000000176 -0.000000309 -0.000001996 29 6 -0.000000267 0.000002105 -0.000000935 30 6 -0.000000163 0.000001309 -0.000001387 31 6 -0.000000422 0.000002026 -0.000001252 32 1 0.000000374 -0.000001438 -0.000001877 33 1 0.000000232 -0.000001423 0.000001580 34 1 0.000000464 -0.000002588 0.000001059 35 1 -0.000000273 0.000002002 -0.000002398 36 1 -0.000000149 0.000001478 -0.000002684 37 1 0.000000108 0.000000663 -0.000004022 38 1 -0.000000441 0.000001554 0.000001893 39 1 -0.000000662 0.000002915 0.000000824 40 1 0.000000329 -0.000001597 0.000000091 41 1 -0.000000780 0.000003489 0.000001017 42 1 0.000000452 -0.000003155 0.000003460 43 1 0.000000876 -0.000003741 -0.000002087 44 1 -0.000000572 0.000001027 0.000006268 45 1 0.000000652 -0.000002356 -0.000002437 46 1 -0.000000374 0.000001933 -0.000000785 47 1 0.000000336 -0.000000974 -0.000002205 48 1 -0.000000677 0.000003350 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006268 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000045 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 5.73D-11 DEPred=-5.64D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.00004511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 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0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 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-3.13350 D102 0.02103 -0.00000 0.00000 -0.00001 -0.00001 0.02102 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 -0.00001 -0.00001 -3.12063 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.085611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550221 2.613107 2 9 0 -3.555637 -0.925056 1.740159 3 9 0 -6.938567 -0.986895 -1.491869 4 8 0 -0.783424 0.307280 -1.221401 5 7 0 -2.204356 2.004700 0.784781 6 7 0 1.569344 -1.036721 0.238607 7 7 0 -1.995100 2.742740 -0.324941 8 7 0 -3.830428 3.466171 0.764840 9 7 0 8.697227 0.779566 -1.731505 10 6 0 -1.506736 -0.179290 -0.116402 11 6 0 -0.867492 -1.537580 0.291261 12 6 0 -1.388221 0.834172 1.047345 13 6 0 -2.976244 -0.397451 -0.489806 14 6 0 -0.783595 -2.491034 -0.903357 15 6 0 0.498883 -1.349173 0.899716 16 6 0 -3.934662 -0.764743 0.452949 17 6 0 -3.420153 -0.237134 -1.803062 18 6 0 2.669324 -0.932464 1.066501 19 6 0 -5.270032 -0.968939 0.152492 20 6 0 -4.751856 -0.432987 -2.158328 21 6 0 -3.307307 2.438465 1.413059 22 6 0 2.416520 -1.173444 2.389559 23 6 0 -5.651663 -0.795626 -1.169321 24 6 0 3.974133 -0.574150 0.479260 25 6 0 -2.994022 3.608049 -0.292410 26 6 0 5.158278 -0.666249 1.223028 27 6 0 4.034629 -0.132311 -0.848729 28 6 0 6.375587 -0.316935 0.660463 29 6 0 5.247478 0.218013 -1.422698 30 6 0 6.421309 0.127360 -0.666629 31 6 0 7.681999 0.488613 -1.256377 32 1 0 -1.519271 -1.969132 1.058044 33 1 0 -0.343972 1.144544 1.132544 34 1 0 -1.719494 0.407366 1.993877 35 1 0 -0.125532 -2.073273 -1.665983 36 1 0 -1.773747 -2.651108 -1.336016 37 1 0 -0.383476 -3.455177 -0.582684 38 1 0 -1.026869 1.242022 -1.341404 39 1 0 -2.694949 0.040103 -2.559030 40 1 0 -5.980306 -1.249791 0.919846 41 1 0 -5.093315 -0.309552 -3.178867 42 1 0 -3.675438 1.985363 2.323081 43 1 0 3.095858 -1.143145 3.228501 44 1 0 -3.115512 4.364836 -1.053996 45 1 0 5.135491 -1.024490 2.246395 46 1 0 3.117842 -0.065176 -1.422356 47 1 0 7.289727 -0.391410 1.238450 48 1 0 5.291186 0.562112 -2.449917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531031 4.239653 6.295540 0.000000 5 N 4.975614 3.364844 6.045290 2.987482 0.000000 6 N 2.561240 5.341588 8.682257 3.077902 4.877434 7 N 5.885752 4.489170 6.301569 2.864134 1.349064 8 N 7.045241 4.506620 5.880736 4.817465 2.186414 9 N 9.345177 12.848770 15.737086 9.506104 11.255095 10 C 3.802555 2.863736 5.661177 1.407464 2.463456 11 C 2.834409 3.114581 6.351437 2.387200 3.818182 12 C 3.569858 2.876207 6.369477 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826784 14 C 3.953183 4.138198 6.363368 2.816330 5.007992 15 C 1.744520 4.162373 7.820907 2.981155 4.309196 16 C 5.225499 1.351396 3.585403 3.725988 3.282359 17 C 6.219731 3.611926 3.610847 2.754461 3.633306 18 C 2.534987 6.261311 9.942826 4.323533 5.697285 19 C 6.536943 2.337042 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592816 21 C 5.820460 3.388500 5.775616 4.225199 1.341412 22 C 1.715252 6.012494 10.130051 5.046902 5.833387 23 C 7.480776 3.588196 1.340426 4.991880 4.852243 24 C 3.981017 7.642673 11.096970 5.128696 6.702055 25 C 7.009183 4.999579 6.173463 4.079809 2.086778 26 C 4.698378 8.733082 12.401900 6.498216 7.844387 27 C 4.972929 8.058718 11.025198 4.852398 6.794123 28 C 6.073655 10.008235 13.503631 7.428492 8.889368 29 C 6.290337 9.423646 12.245663 6.034920 7.974650 30 C 6.755900 10.316960 13.431637 7.228300 8.946121 31 C 8.189583 11.715893 14.696718 8.467437 10.208078 32 H 2.789337 2.387921 6.069235 3.304451 4.041702 33 H 3.266270 3.868751 7.410753 2.536767 2.078903 34 H 3.217819 2.282793 6.429083 3.350262 2.061184 35 H 4.400580 4.968484 6.901302 2.509484 5.192072 36 H 4.818514 3.951866 5.428560 3.121848 5.134175 37 H 3.891693 4.675439 7.063162 3.837187 5.915726 38 H 5.159565 4.537282 6.319722 0.973349 2.547315 39 H 6.419041 4.489471 4.494647 2.348310 3.909142 40 H 6.954446 2.580191 2.608400 5.832409 4.986758 41 H 8.326223 5.190388 2.590312 4.773606 5.423315 42 H 5.678139 2.970637 5.834052 4.872685 2.128573 43 H 2.451377 6.819466 11.090356 6.078996 6.631211 44 H 7.964978 5.998664 6.591548 4.682992 3.127547 45 H 4.424013 8.706427 12.639577 6.988045 8.073764 46 H 4.904937 7.434798 10.098800 3.924154 6.122224 47 H 6.774502 10.870070 14.500124 8.468459 9.802284 48 H 7.116494 9.901247 12.364633 6.202829 8.290204 6 7 8 9 10 6 N 0.000000 7 N 5.225627 0.000000 8 N 7.050567 2.253753 0.000000 9 N 7.614917 10.961676 13.053418 0.000000 10 C 3.213018 2.969891 4.411974 10.375395 0.000000 11 C 2.488334 4.469043 5.834448 10.047119 1.555562 12 C 3.591864 2.427778 3.601611 10.461417 1.547727 13 C 4.647755 3.294029 4.151065 11.798183 1.531822 14 C 2.992562 5.403212 6.895966 10.063233 2.546838 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514889 4.082824 4.243674 12.912063 2.561590 17 C 5.450031 3.618738 4.525142 12.160169 2.551340 18 C 1.380665 6.099188 7.854029 6.862616 4.405225 19 C 6.840254 4.972895 4.702938 14.201797 3.854640 20 C 6.787294 4.587620 4.959574 13.510378 3.842477 21 C 6.102293 2.198889 1.322884 12.519947 3.526181 22 C 2.315815 6.493643 7.949220 7.761746 4.760265 23 C 7.360933 5.157854 5.022030 14.446035 4.320756 24 C 2.460670 6.876063 8.793004 5.387731 5.527265 25 C 6.533007 1.321992 1.355537 12.114314 4.072706 26 C 3.739890 8.073923 9.903719 4.831544 6.815688 27 C 2.842163 6.700590 8.798398 4.832249 5.589744 28 C 4.878116 8.966662 10.885105 3.509108 7.921709 29 C 4.226459 7.748177 9.886567 3.508771 6.890839 30 C 5.071104 8.820028 10.876344 2.595985 7.953029 31 C 6.475042 9.979724 12.061805 1.158054 9.283236 32 H 3.328725 4.933640 5.913538 10.941379 2.140798 33 H 3.036086 2.721161 4.204822 9.491010 2.159728 34 H 3.997851 3.302552 3.914443 11.069105 2.200615 35 H 2.752182 5.337383 7.093701 9.272760 2.809999 36 H 4.032609 5.492255 6.787093 11.025753 2.769230 37 H 3.215113 6.409207 7.848717 10.085237 3.494362 38 H 3.798609 2.054951 4.152474 9.742900 1.936758 39 H 5.212534 3.575639 4.906665 11.446103 2.725145 40 H 7.583318 5.776822 5.185200 15.052506 4.715148 41 H 7.523226 5.201953 5.603908 13.908993 4.717967 42 H 6.402013 3.226326 2.155210 13.075797 3.916640 43 H 3.358726 7.324268 8.676915 7.724883 5.770725 44 H 7.266053 2.101914 2.151016 12.363414 4.910838 45 H 4.092526 8.464580 10.136505 5.635981 7.100447 46 H 2.469928 5.935561 8.095226 5.651433 4.806793 47 H 5.842849 9.923462 11.779774 3.488964 8.902717 48 H 4.861742 7.896874 10.098122 3.487767 7.225421 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861742 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840426 4.494161 17 C 3.548722 3.660774 1.395492 3.583430 4.888812 18 C 3.670999 4.425499 5.880542 4.269910 2.216366 19 C 4.441280 4.372692 2.449614 4.853834 5.829520 20 C 4.723229 4.816231 2.436807 4.643017 6.145022 21 C 4.797922 2.527923 3.431168 6.002904 5.394145 22 C 3.914101 4.506452 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512798 24 C 4.940130 5.573234 7.019833 5.312443 3.585361 25 C 5.598241 3.473893 4.010400 6.515984 6.180258 26 C 6.159327 6.718539 8.317241 6.569414 4.720262 27 C 5.225434 5.825504 7.025061 5.364871 4.127871 28 C 7.354487 7.858208 9.422650 7.643698 5.971466 29 C 6.588825 7.107268 8.299318 6.631929 5.513513 30 C 7.537652 8.026583 9.413857 7.669594 6.301485 31 C 8.921571 9.364584 10.722448 8.981603 7.721616 32 H 1.094993 2.806386 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455231 4.189938 2.642581 34 H 2.721695 1.089874 2.897556 4.203639 3.033778 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685732 3.766533 3.750311 39 H 3.735350 3.917145 2.133605 3.577873 4.908520 40 H 5.159342 5.044443 3.426075 5.645401 6.479982 41 H 5.604232 5.735565 3.423560 5.339522 6.999167 42 H 4.942062 2.860788 3.752200 6.229830 5.529019 43 H 4.948849 5.364157 7.159071 5.825737 3.494276 44 H 6.457695 4.456990 4.797612 7.243168 7.037808 45 H 6.334163 6.888480 8.583718 6.863473 4.839121 46 H 4.581195 5.216594 6.173973 4.623350 3.728219 47 H 8.291628 8.766148 10.410431 8.612449 6.866412 48 H 7.060601 7.544491 8.550626 6.972555 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767541 0.000000 19 C 1.383901 2.789585 7.991879 0.000000 20 C 2.756200 1.392123 8.106967 2.428094 0.000000 21 C 3.402341 4.185092 6.870472 4.129373 4.804868 22 C 6.652444 7.247172 1.368381 8.008082 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911136 7.745841 1.475048 9.258360 9.117000 25 C 4.534498 4.153202 7.384875 5.130982 4.785562 26 C 9.126022 9.106637 2.508039 10.487484 10.473716 27 C 8.099626 7.516350 2.484433 9.395697 8.888632 28 C 10.322055 10.101081 3.778905 11.674912 11.479505 29 C 9.423139 8.687903 3.763852 10.700845 10.047469 30 C 10.454446 9.913562 4.266656 11.771163 11.286220 31 C 11.808451 11.139270 5.704570 13.109709 12.500544 32 H 2.766010 3.846960 4.314984 3.986053 4.811902 33 H 4.123140 4.470985 3.660366 5.449163 5.722577 34 H 2.941984 4.210032 4.681548 4.229803 5.209819 35 H 4.550999 3.774218 4.071749 5.567071 4.933134 36 H 3.380581 2.959064 5.335420 4.155642 3.803340 37 H 4.574046 4.589829 4.289928 5.531754 5.540671 38 H 3.962584 2.851112 4.918154 5.012436 4.165159 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335816 4.693582 7.095683 3.997760 5.204816 43 H 7.568031 8.282263 2.213722 8.915172 9.545097 44 H 5.408740 4.672476 8.125407 5.877646 5.188089 45 H 9.249410 9.498267 2.735433 10.614256 10.840253 46 H 7.331029 6.551327 2.673530 8.582154 7.912591 47 H 11.258033 11.134457 4.655150 12.619841 12.511576 48 H 9.762349 8.771810 4.633909 10.984352 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756472 8.826322 0.000000 24 C 7.935188 2.536642 9.768461 0.000000 25 C 2.091578 7.702571 5.217699 8.163421 0.000000 26 C 9.018951 3.022462 11.072258 1.401382 9.328782 27 C 8.101148 3.766795 9.714269 1.400870 7.981336 28 C 10.095398 4.404269 12.175056 2.421977 10.203089 29 C 9.282040 4.948108 10.949106 2.422059 8.982884 30 C 10.213338 5.202952 12.118632 2.791746 10.045083 31 C 11.475742 6.616687 13.395648 4.229677 11.164118 32 H 4.769698 4.230426 4.838899 5.697233 5.924826 33 H 3.245655 3.817522 6.102002 4.693263 3.888716 34 H 2.642700 4.445462 5.187963 5.972841 4.134719 35 H 6.321389 4.870231 5.693608 4.863815 6.510941 36 H 5.984394 5.798426 4.302190 6.375508 6.461829 37 H 6.875085 4.677661 5.930527 5.330741 7.535806 38 H 3.770801 5.622410 5.056712 5.623462 3.250871 39 H 4.680236 7.217226 3.372224 7.354262 4.237600 40 H 4.581639 8.524821 2.163075 9.987065 5.829758 41 H 5.641560 9.388893 2.141564 9.781131 5.299647 42 H 1.081186 6.862539 4.882236 8.274462 3.152496 43 H 7.558061 1.079927 9.796976 2.941675 8.488657 44 H 3.135929 8.551842 5.751149 8.775394 1.080509 45 H 9.163369 2.726808 11.317340 2.162018 9.695098 46 H 7.455893 4.031229 8.803511 2.146726 7.219712 47 H 10.969768 5.068015 13.169674 3.406306 11.139780 48 H 9.611315 5.890365 11.100871 3.406729 9.087202 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152683 8.075680 7.531704 8.391817 33 H 5.793264 4.972721 6.892840 6.217075 7.073946 34 H 7.003613 6.440620 8.236075 7.761928 8.569093 35 H 6.184234 4.662851 7.124719 5.846231 6.978726 36 H 7.651231 6.349726 8.708956 7.585312 8.679107 37 H 6.461404 5.534606 7.555058 6.775366 7.690690 38 H 6.962317 5.267854 7.825226 6.357879 7.561292 39 H 8.745059 6.945652 9.631574 8.025275 9.311012 40 H 11.157979 10.231107 12.393772 11.563092 12.578295 41 H 11.162395 9.422331 12.094470 10.502116 11.793591 42 H 9.288471 8.601748 10.444519 9.837317 10.692747 43 H 2.915978 4.304287 4.246653 5.302440 5.276822 44 H 9.947475 8.449319 10.720975 9.341931 10.443046 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399606 3.328943 0.000000 34 H 9.947804 2.561955 1.782523 0.000000 35 H 8.227307 3.061646 4.270107 4.699878 0.000000 36 H 9.963699 2.502274 4.748160 4.521658 1.777465 37 H 9.003289 2.488041 4.909277 4.831443 1.774747 38 H 8.741809 4.038729 2.568320 3.507204 3.450934 39 H 10.468004 4.301450 4.513823 4.670691 3.444676 40 H 13.943334 4.520773 6.127507 4.696194 6.453140 41 H 12.943789 5.786140 6.577151 6.217228 5.484378 42 H 12.001840 4.678398 3.636348 2.534595 6.707234 43 H 6.618871 5.166484 4.632385 5.207302 5.932830 44 H 11.473984 6.864973 4.778355 5.186518 7.124869 45 H 4.587330 6.825715 5.997490 7.007481 6.639654 46 H 4.600625 5.592875 4.469350 5.940855 3.822471 47 H 2.674411 8.950989 7.787408 9.076055 8.139438 48 H 2.673186 8.068167 6.702855 8.301860 6.074591 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801384 0.000000 39 H 3.096287 4.633123 2.389501 0.000000 40 H 4.974711 6.200471 5.988233 4.955803 0.000000 41 H 4.460776 6.230386 4.724366 2.501723 4.297704 42 H 6.205021 6.991420 4.582131 5.346064 4.212802 43 H 6.842647 5.654767 6.600753 8.272184 9.365790 44 H 7.148660 8.296913 3.767891 4.598404 6.605084 45 H 7.950919 6.661150 7.482250 9.248851 11.196939 46 H 5.533728 4.945339 4.346717 5.923821 9.469188 47 H 9.689203 8.460569 8.859431 10.691155 13.301583 48 H 7.840844 7.199094 6.450496 8.003921 11.903144 41 42 43 44 45 41 H 0.000000 42 H 6.127678 0.000000 43 H 10.431290 7.513841 0.000000 44 H 5.502425 4.168940 9.341240 0.000000 45 H 11.600564 9.311153 2.266873 10.393098 0.000000 46 H 8.400485 8.023819 4.774199 7.656070 4.295454 47 H 13.147590 11.272104 4.702547 11.668170 2.461195 48 H 10.446484 10.257071 6.322326 9.331767 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6308037630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 -0.000002 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2308 2046. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000582 -0.000003177 -0.000001999 2 9 0.000000466 -0.000002417 -0.000000026 3 9 -0.000000263 0.000001279 0.000000690 4 8 -0.000000427 0.000001417 0.000000665 5 7 0.000000065 -0.000000902 0.000002906 6 7 0.000000319 -0.000000248 -0.000001383 7 7 -0.000000960 -0.000000412 0.000003837 8 7 -0.000000845 -0.000001517 0.000004794 9 7 -0.000000313 0.000002760 -0.000001274 10 6 0.000000148 0.000000002 0.000000349 11 6 0.000000200 -0.000000507 -0.000001488 12 6 0.000000146 -0.000001181 0.000001536 13 6 -0.000000075 0.000000360 0.000000195 14 6 -0.000000049 0.000000975 -0.000002766 15 6 0.000000227 -0.000001091 -0.000001671 16 6 0.000000200 -0.000000894 0.000000179 17 6 -0.000000525 0.000001939 0.000000668 18 6 0.000000388 -0.000001050 -0.000001892 19 6 0.000000020 -0.000000615 0.000000261 20 6 -0.000000464 0.000002246 0.000000868 21 6 0.000000838 -0.000002126 0.000004326 22 6 0.000000828 -0.000002713 -0.000002092 23 6 -0.000000249 0.000001013 0.000000431 24 6 0.000000057 -0.000000331 -0.000001627 25 6 0.000000584 0.000000814 0.000005712 26 6 0.000000294 -0.000001138 -0.000002091 27 6 -0.000000213 0.000001327 -0.000000971 28 6 0.000000247 -0.000000378 -0.000001899 29 6 -0.000000458 0.000002115 -0.000000904 30 6 -0.000000005 0.000001284 -0.000001462 31 6 -0.000000700 0.000002080 -0.000001036 32 1 0.000000475 -0.000001421 -0.000001969 33 1 0.000000142 -0.000001461 0.000001613 34 1 0.000000487 -0.000002601 0.000001017 35 1 -0.000000260 0.000002019 -0.000002397 36 1 -0.000000146 0.000001478 -0.000002690 37 1 0.000000110 0.000000662 -0.000004021 38 1 -0.000000436 0.000001507 0.000001886 39 1 -0.000000636 0.000002888 0.000000883 40 1 0.000000327 -0.000001598 0.000000120 41 1 -0.000000789 0.000003467 0.000001052 42 1 0.000000384 -0.000003110 0.000003513 43 1 0.000000967 -0.000003723 -0.000002039 44 1 -0.000000667 0.000001041 0.000006190 45 1 0.000000645 -0.000002439 -0.000002447 46 1 -0.000000319 0.000001991 -0.000000739 47 1 0.000000325 -0.000001024 -0.000002259 48 1 -0.000000671 0.000003410 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000092 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -6.64D-11 DEPred=-2.09D-11 R= 3.18D+00 Trust test= 3.18D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.93255750D-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: 0.32643 0.67357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 0.00000 2.93959 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 -0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 -0.00000 0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 0.00000 2.11380 A38 2.18060 0.00000 -0.00000 0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 -0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06351 -0.00000 -0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 -0.00000 0.00000 -0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 -0.00000 0.00000 -0.00000 2.20326 A48 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 -0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 -0.00000 0.00000 2.12642 A51 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 0.00000 2.12463 A53 2.09171 -0.00000 -0.00000 0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.740313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550216 2.613110 2 9 0 -3.555639 -0.925045 1.740163 3 9 0 -6.938568 -0.986905 -1.491865 4 8 0 -0.783426 0.307272 -1.221406 5 7 0 -2.204355 2.004702 0.784769 6 7 0 1.569343 -1.036721 0.238609 7 7 0 -1.995103 2.742734 -0.324959 8 7 0 -3.830418 3.466182 0.764832 9 7 0 8.697225 0.779574 -1.731500 10 6 0 -1.506736 -0.179293 -0.116404 11 6 0 -0.867493 -1.537582 0.291265 12 6 0 -1.388220 0.834175 1.047338 13 6 0 -2.976245 -0.397455 -0.489806 14 6 0 -0.783596 -2.491040 -0.903349 15 6 0 0.498882 -1.349172 0.899720 16 6 0 -3.934663 -0.764740 0.452952 17 6 0 -3.420154 -0.237147 -1.803063 18 6 0 2.669324 -0.932463 1.066502 19 6 0 -5.270033 -0.968938 0.152496 20 6 0 -4.751857 -0.433002 -2.158328 21 6 0 -3.307297 2.438478 1.413054 22 6 0 2.416520 -1.173440 2.389562 23 6 0 -5.651664 -0.795633 -1.169318 24 6 0 3.974132 -0.574149 0.479262 25 6 0 -2.994018 3.608052 -0.292423 26 6 0 5.158282 -0.666291 1.223016 27 6 0 4.034623 -0.132266 -0.848713 28 6 0 6.375591 -0.316974 0.660452 29 6 0 5.247470 0.218061 -1.422681 30 6 0 6.421307 0.127366 -0.666626 31 6 0 7.681997 0.488620 -1.256372 32 1 0 -1.519272 -1.969130 1.058050 33 1 0 -0.343971 1.144546 1.132535 34 1 0 -1.719493 0.407373 1.993872 35 1 0 -0.125532 -2.073283 -1.665976 36 1 0 -1.773747 -2.651115 -1.336009 37 1 0 -0.383477 -3.455182 -0.582672 38 1 0 -1.026872 1.242013 -1.341415 39 1 0 -2.694949 0.040084 -2.559033 40 1 0 -5.980308 -1.249785 0.919852 41 1 0 -5.093316 -0.309574 -3.178868 42 1 0 -3.675424 1.985383 2.323082 43 1 0 3.095859 -1.143136 3.228503 44 1 0 -3.115510 4.364834 -1.054014 45 1 0 5.135498 -1.024569 2.246370 46 1 0 3.117831 -0.065099 -1.422329 47 1 0 7.289735 -0.391482 1.238427 48 1 0 5.291175 0.562195 -2.449889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531034 4.239654 6.295540 0.000000 5 N 4.975618 3.364842 6.045292 2.987482 0.000000 6 N 2.561240 5.341589 8.682256 3.077903 4.877432 7 N 5.885757 4.489165 6.301565 2.864133 1.349064 8 N 7.045242 4.506623 5.880753 4.817470 2.186414 9 N 9.345176 12.848768 15.737087 9.506104 11.255087 10 C 3.802556 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569862 2.876207 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826785 14 C 3.953182 4.138202 6.363368 2.816329 5.007993 15 C 1.744520 4.162375 7.820907 2.981156 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219731 3.611926 3.610847 2.754461 3.633309 18 C 2.534987 6.261312 9.942826 4.323534 5.697285 19 C 6.536943 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144186 4.592819 21 C 5.820461 3.388504 5.775633 4.225204 1.341412 22 C 1.715253 6.012495 10.130052 5.046905 5.833389 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642673 11.096970 5.128697 6.702052 25 C 7.009186 4.999579 6.173473 4.079813 2.086778 26 C 4.698378 8.733087 12.401901 6.498224 7.844404 27 C 4.972927 8.058712 11.025197 4.852389 6.794096 28 C 6.073654 10.008239 13.503633 7.428498 8.889381 29 C 6.290335 9.423641 12.245663 6.034913 7.974623 30 C 6.755899 10.316959 13.431637 7.228300 8.946115 31 C 8.189582 11.715892 14.696719 8.467437 10.208070 32 H 2.789337 2.387924 6.069234 3.304451 4.041703 33 H 3.266274 3.868751 7.410754 2.536767 2.078903 34 H 3.217822 2.282792 6.429084 3.350262 2.061184 35 H 4.400578 4.968488 6.901304 2.509484 5.192073 36 H 4.818514 3.951872 5.428560 3.121846 5.134175 37 H 3.891691 4.675443 7.063161 3.837187 5.915727 38 H 5.159569 4.537281 6.319720 0.973349 2.547316 39 H 6.419041 4.489471 4.494647 2.348309 3.909146 40 H 6.954447 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423319 42 H 5.678139 2.970646 5.834074 4.872690 2.128573 43 H 2.451378 6.819467 11.090356 6.078998 6.631212 44 H 7.964982 5.998663 6.591555 4.682996 3.127547 45 H 4.424013 8.706435 12.639577 6.988057 8.073797 46 H 4.904935 7.434788 10.098798 3.924135 6.122174 47 H 6.774502 10.870077 14.500125 8.468469 9.802308 48 H 7.116492 9.901239 12.364632 6.202816 8.290163 6 7 8 9 10 6 N 0.000000 7 N 5.225626 0.000000 8 N 7.050566 2.253753 0.000000 9 N 7.614917 10.961671 13.053405 0.000000 10 C 3.213018 2.969889 4.411980 10.375394 0.000000 11 C 2.488334 4.469042 5.834453 10.047120 1.555562 12 C 3.591863 2.427778 3.601611 10.461411 1.547727 13 C 4.647755 3.294025 4.151075 11.798183 1.531823 14 C 2.992563 5.403210 6.895973 10.063236 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534488 16 C 5.514890 4.082819 4.243682 12.912062 2.561590 17 C 5.450030 3.618736 4.525157 12.160169 2.551340 18 C 1.380664 6.099190 7.854026 6.862615 4.405225 19 C 6.840255 4.972891 4.702950 14.201797 3.854640 20 C 6.787294 4.587617 4.959592 13.510379 3.842477 21 C 6.102291 2.198889 1.322884 12.519934 3.526186 22 C 2.315815 6.493648 7.949219 7.761744 4.760266 23 C 7.360933 5.157851 5.022046 14.446036 4.320756 24 C 2.460670 6.876064 8.792999 5.387731 5.527264 25 C 6.533006 1.321992 1.355537 12.114305 4.072710 26 C 3.739887 8.073945 9.903736 4.831544 6.815694 27 C 2.842166 6.700563 8.798365 4.832249 5.589736 28 C 4.878114 8.966681 10.885117 3.509109 7.921713 29 C 4.226462 7.748151 9.886535 3.508771 6.890831 30 C 5.071104 8.820025 10.876334 2.595985 7.953028 31 C 6.475042 9.979720 12.061792 1.158054 9.283235 32 H 3.328725 4.933639 5.913543 10.941379 2.140798 33 H 3.036084 2.721163 4.204820 9.491002 2.159728 34 H 3.997849 3.302551 3.914442 11.069098 2.200615 35 H 2.752182 5.337382 7.093707 9.272763 2.809999 36 H 4.032610 5.492252 6.787102 11.025756 2.769230 37 H 3.215115 6.409206 7.848723 10.085243 3.494362 38 H 3.798610 2.054950 4.152478 9.742899 1.936758 39 H 5.212533 3.575638 4.906681 11.446104 2.725144 40 H 7.583318 5.776817 5.185210 15.052506 4.715148 41 H 7.523225 5.201952 5.603928 13.908995 4.717967 42 H 6.402010 3.226326 2.155210 13.075782 3.916647 43 H 3.358726 7.324273 8.676912 7.724879 5.770726 44 H 7.266053 2.101914 2.151016 12.363405 4.910841 45 H 4.092519 8.464620 10.136541 5.635981 7.100456 46 H 2.469935 5.935507 8.095171 5.651433 4.806777 47 H 5.842846 9.923493 11.779800 3.488965 8.902724 48 H 4.861747 7.896830 10.098071 3.487766 7.225410 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840428 4.494161 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425498 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853836 5.829520 20 C 4.723228 4.816232 2.436807 4.643015 6.145021 21 C 4.797927 2.527923 3.431179 6.002911 5.394145 22 C 3.914102 4.506454 6.162372 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512798 24 C 4.940130 5.573231 7.019833 5.312444 3.585360 25 C 5.598244 3.473894 4.010407 6.515989 6.180260 26 C 6.159324 6.718552 8.317245 6.569402 4.720260 27 C 5.225438 5.825482 7.025056 5.364888 4.127873 28 C 7.354484 7.858217 9.422654 7.643689 5.971464 29 C 6.588829 7.107248 8.299314 6.631945 5.513515 30 C 7.537653 8.026578 9.413856 7.669596 6.301485 31 C 8.921572 9.364578 10.722447 8.981607 7.721616 32 H 1.094993 2.806387 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642581 34 H 2.721695 1.089874 2.897556 4.203640 3.033777 35 H 2.160619 4.172501 3.509750 1.090490 2.738069 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766533 3.750313 39 H 3.735347 3.917146 2.133605 3.577869 4.908519 40 H 5.159343 5.044443 3.426075 5.645404 6.479983 41 H 5.604231 5.735566 3.423560 5.339519 6.999165 42 H 4.942068 2.860788 3.752213 6.229839 5.529019 43 H 4.948850 5.364159 7.159071 5.825737 3.494277 44 H 6.457698 4.456991 4.797617 7.243171 7.037810 45 H 6.334155 6.888505 8.583724 6.863450 4.839116 46 H 4.581203 5.216555 6.173964 4.623382 3.728223 47 H 8.291624 8.766165 10.410436 8.612434 6.866409 48 H 7.060607 7.544461 8.550619 6.972580 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767541 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402351 4.185106 6.870468 4.129386 4.804885 22 C 6.652445 7.247173 1.368380 8.008083 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745841 1.475048 9.258360 9.117000 25 C 4.534502 4.153213 7.384875 5.130988 4.785573 26 C 9.126026 9.106639 2.508038 10.487486 10.473718 27 C 8.099622 7.516347 2.484433 9.395694 8.888631 28 C 10.322058 10.101084 3.778904 11.674915 11.479507 29 C 9.423135 8.687901 3.763851 10.700843 10.047468 30 C 10.454445 9.913562 4.266655 11.771163 11.286221 31 C 11.808450 11.139271 5.704570 13.109709 12.500545 32 H 2.766011 3.846958 4.314983 3.986054 4.811900 33 H 4.123140 4.470986 3.660365 5.449164 5.722578 34 H 2.941983 4.210032 4.681547 4.229803 5.209820 35 H 4.551002 3.774218 4.071747 5.567074 4.933135 36 H 3.380584 2.959060 5.335419 4.155645 3.803337 37 H 4.574048 4.589827 4.289928 5.531755 5.540668 38 H 3.962582 2.851111 4.918157 5.012434 4.165157 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335831 4.693599 7.095678 3.997779 5.204837 43 H 7.568032 8.282264 2.213721 8.915173 9.545097 44 H 5.408742 4.672485 8.125407 5.877649 5.188099 45 H 9.249416 9.498270 2.735432 10.614259 10.840254 46 H 7.331020 6.551321 2.673530 8.582148 7.912587 47 H 11.258038 11.134460 4.655150 12.619845 12.511579 48 H 9.762342 8.771806 4.633909 10.984348 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756488 8.826322 0.000000 24 C 7.935181 2.536642 9.768461 0.000000 25 C 2.091578 7.702572 5.217708 8.163419 0.000000 26 C 9.018965 3.022463 11.072259 1.401382 9.328802 27 C 8.101117 3.766792 9.714267 1.400870 7.981304 28 C 10.095407 4.404269 12.175058 2.421977 10.203105 29 C 9.282009 4.948105 10.949105 2.422059 8.982853 30 C 10.213327 5.202950 12.118633 2.791746 10.045075 31 C 11.475729 6.616685 13.395648 4.229676 11.164109 32 H 4.769704 4.230426 4.838898 5.697232 5.924830 33 H 3.245651 3.817524 6.102002 4.693260 3.888716 34 H 2.642699 4.445463 5.187964 5.972838 4.134719 35 H 6.321396 4.870229 5.693610 4.863815 6.510946 36 H 5.984403 5.798425 4.302190 6.375509 6.461834 37 H 6.875091 4.677660 5.930526 5.330743 7.535810 38 H 3.770804 5.622415 5.056710 5.623464 3.250874 39 H 4.680250 7.217225 3.372224 7.354261 4.237612 40 H 4.581650 8.524822 2.163075 9.987065 5.829761 41 H 5.641578 9.388893 2.141564 9.781131 5.299661 42 H 1.081186 6.862534 4.882257 8.274454 3.152496 43 H 7.558056 1.079927 9.796976 2.941673 8.488657 44 H 3.135930 8.551845 5.751156 8.775393 1.080509 45 H 9.163400 2.726813 11.317341 2.162018 9.695137 46 H 7.455841 4.031224 8.803507 2.146726 7.219655 47 H 10.969789 5.068016 13.169677 3.406306 11.139809 48 H 9.611269 5.890360 11.100868 3.406729 9.087151 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805463 6.152687 8.075677 7.531708 8.391817 33 H 5.793281 4.972693 6.892852 6.217050 7.073939 34 H 7.003624 6.440601 8.236083 7.761910 8.569088 35 H 6.184221 4.662869 7.124709 5.846247 6.978729 36 H 7.651219 6.349741 8.708948 7.585326 8.679109 37 H 6.461387 5.534632 7.555045 6.775389 7.690695 38 H 6.962331 5.267839 7.825239 6.357866 7.561293 39 H 8.745061 6.945648 9.631576 8.025272 9.311012 40 H 11.157981 10.231104 12.393774 11.563089 12.578295 41 H 11.162396 9.422331 12.094472 10.502116 11.793592 42 H 9.288481 8.601718 10.444524 9.837287 10.692734 43 H 2.915981 4.304280 4.246654 5.302433 5.276818 44 H 9.947498 8.449287 10.720994 9.341900 10.443040 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399599 3.328943 0.000000 34 H 9.947798 2.561956 1.782522 0.000000 35 H 8.227310 3.061646 4.270106 4.699878 0.000000 36 H 9.963702 2.502274 4.748159 4.521659 1.777465 37 H 9.003295 2.488041 4.909277 4.831444 1.774747 38 H 8.741809 4.038729 2.568322 3.507204 3.450933 39 H 10.468004 4.301447 4.513824 4.670691 3.444673 40 H 13.943334 4.520774 6.127508 4.696194 6.453143 41 H 12.943790 5.786138 6.577153 6.217229 5.484377 42 H 12.001825 4.678406 3.636343 2.534593 6.707242 43 H 6.618867 5.166484 4.632386 5.207303 5.932828 44 H 11.473976 6.864976 4.778355 5.186518 7.124873 45 H 4.587331 6.825706 5.997522 7.007504 6.639630 46 H 4.600625 5.592883 4.469300 5.940821 3.822508 47 H 2.674411 8.950984 7.787430 9.076070 8.139422 48 H 2.673186 8.068173 6.702817 8.301833 6.074617 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801384 0.000000 39 H 3.096281 4.633118 2.389500 0.000000 40 H 4.974715 6.200473 5.988231 4.955803 0.000000 41 H 4.460772 6.230382 4.724364 2.501723 4.297704 42 H 6.205033 6.991429 4.582135 5.346079 4.212820 43 H 6.842648 5.654767 6.600757 8.272184 9.365791 44 H 7.148664 8.296916 3.767893 4.598415 6.605086 45 H 7.950897 6.661115 7.482273 9.248853 11.196942 46 H 5.533757 4.945387 4.346683 5.923814 9.469183 47 H 9.689188 8.460547 8.859450 10.691159 13.301587 48 H 7.840868 7.199131 6.450472 8.003917 11.903140 41 42 43 44 45 41 H 0.000000 42 H 6.127699 0.000000 43 H 10.431290 7.513834 0.000000 44 H 5.502437 4.168940 9.341241 0.000000 45 H 11.600563 9.311179 2.266886 10.393139 0.000000 46 H 8.400484 8.023771 4.774190 7.656011 4.295453 47 H 13.147591 11.272120 4.702551 11.668203 2.461196 48 H 10.446484 10.257028 6.322317 9.331714 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305058963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3360 2949. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000840 -0.000003098 -0.000001975 2 9 0.000000498 -0.000002410 -0.000000179 3 9 -0.000000342 0.000001276 0.000000647 4 8 -0.000000320 0.000001394 0.000000686 5 7 0.000000038 -0.000001181 0.000003211 6 7 0.000000013 -0.000000167 -0.000001640 7 7 -0.000000242 0.000000220 0.000003927 8 7 -0.000000043 -0.000001348 0.000005312 9 7 -0.000000550 0.000002736 -0.000001130 10 6 -0.000000069 -0.000000005 0.000000260 11 6 0.000000162 -0.000000432 -0.000001577 12 6 0.000000218 -0.000001446 0.000001473 13 6 -0.000000147 0.000000331 0.000000415 14 6 -0.000000045 0.000001020 -0.000002748 15 6 0.000000421 -0.000001115 -0.000001692 16 6 0.000000206 -0.000000862 0.000000159 17 6 -0.000000377 0.000001927 0.000000751 18 6 0.000000251 -0.000001130 -0.000001647 19 6 0.000000164 -0.000000602 0.000000283 20 6 -0.000000529 0.000002267 0.000000739 21 6 0.000000137 -0.000001911 0.000003880 22 6 0.000000662 -0.000002839 -0.000001832 23 6 -0.000000248 0.000000971 0.000000630 24 6 0.000000228 -0.000000299 -0.000001587 25 6 -0.000000411 0.000000182 0.000005337 26 6 0.000000454 -0.000001121 -0.000001955 27 6 -0.000000210 0.000001342 -0.000001211 28 6 0.000000163 -0.000000309 -0.000001982 29 6 -0.000000257 0.000002094 -0.000000929 30 6 -0.000000167 0.000001287 -0.000001401 31 6 -0.000000386 0.000002083 -0.000001239 32 1 0.000000417 -0.000001426 -0.000001908 33 1 0.000000212 -0.000001426 0.000001594 34 1 0.000000476 -0.000002581 0.000001033 35 1 -0.000000274 0.000002002 -0.000002392 36 1 -0.000000133 0.000001478 -0.000002680 37 1 0.000000111 0.000000661 -0.000004022 38 1 -0.000000438 0.000001552 0.000001878 39 1 -0.000000658 0.000002910 0.000000827 40 1 0.000000322 -0.000001599 0.000000092 41 1 -0.000000796 0.000003486 0.000001004 42 1 0.000000455 -0.000003138 0.000003442 43 1 0.000000897 -0.000003743 -0.000002100 44 1 -0.000000592 0.000001032 0.000006227 45 1 0.000000632 -0.000002361 -0.000002451 46 1 -0.000000388 0.000001928 -0.000000774 47 1 0.000000330 -0.000000972 -0.000002208 48 1 -0.000000686 0.000003344 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000035 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 1.09D-11 DEPred=-4.74D-11 R=-2.30D-01 Trust test=-2.30D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.42968239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69415 0.30585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 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0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.231960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550215 2.613109 2 9 0 -3.555639 -0.925048 1.740162 3 9 0 -6.938568 -0.986903 -1.491868 4 8 0 -0.783426 0.307274 -1.221405 5 7 0 -2.204355 2.004701 0.784773 6 7 0 1.569343 -1.036721 0.238608 7 7 0 -1.995104 2.742735 -0.324953 8 7 0 -3.830420 3.466181 0.764838 9 7 0 8.697226 0.779571 -1.731502 10 6 0 -1.506736 -0.179293 -0.116404 11 6 0 -0.867493 -1.537581 0.291263 12 6 0 -1.388221 0.834174 1.047340 13 6 0 -2.976245 -0.397454 -0.489806 14 6 0 -0.783595 -2.491038 -0.903352 15 6 0 0.498882 -1.349172 0.899718 16 6 0 -3.934664 -0.764741 0.452950 17 6 0 -3.420154 -0.237144 -1.803063 18 6 0 2.669324 -0.932463 1.066502 19 6 0 -5.270033 -0.968939 0.152494 20 6 0 -4.751857 -0.432998 -2.158329 21 6 0 -3.307298 2.438476 1.413058 22 6 0 2.416520 -1.173441 2.389561 23 6 0 -5.651664 -0.795632 -1.169320 24 6 0 3.974132 -0.574149 0.479261 25 6 0 -2.994018 3.608053 -0.292416 26 6 0 5.158280 -0.666276 1.223021 27 6 0 4.034625 -0.132281 -0.848719 28 6 0 6.375589 -0.316961 0.660456 29 6 0 5.247473 0.218044 -1.422686 30 6 0 6.421308 0.127364 -0.666627 31 6 0 7.681997 0.488618 -1.256374 32 1 0 -1.519271 -1.969131 1.058048 33 1 0 -0.343972 1.144545 1.132538 34 1 0 -1.719494 0.407370 1.993873 35 1 0 -0.125531 -2.073280 -1.665978 36 1 0 -1.773746 -2.651114 -1.336012 37 1 0 -0.383476 -3.455181 -0.582676 38 1 0 -1.026872 1.242015 -1.341412 39 1 0 -2.694949 0.040088 -2.559032 40 1 0 -5.980308 -1.249787 0.919849 41 1 0 -5.093315 -0.309569 -3.178869 42 1 0 -3.675426 1.985379 2.323084 43 1 0 3.095858 -1.143139 3.228502 44 1 0 -3.115510 4.364837 -1.054005 45 1 0 5.135495 -1.024542 2.246379 46 1 0 3.117835 -0.065125 -1.422339 47 1 0 7.289732 -0.391458 1.238435 48 1 0 5.291179 0.562166 -2.449899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531032 4.239654 6.295540 0.000000 5 N 4.975614 3.364843 6.045292 2.987482 0.000000 6 N 2.561240 5.341590 8.682257 3.077902 4.877432 7 N 5.885754 4.489166 6.301566 2.864133 1.349064 8 N 7.045239 4.506623 5.880753 4.817471 2.186414 9 N 9.345176 12.848770 15.737087 9.506104 11.255090 10 C 3.802555 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569859 2.876207 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826786 14 C 3.953183 4.138202 6.363369 2.816329 5.007993 15 C 1.744520 4.162376 7.820907 2.981156 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611926 3.610847 2.754460 3.633309 18 C 2.534987 6.261313 9.942826 4.323534 5.697284 19 C 6.536943 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144185 4.592819 21 C 5.820458 3.388504 5.775633 4.225204 1.341412 22 C 1.715253 6.012496 10.130052 5.046904 5.833388 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642674 11.096970 5.128697 6.702053 25 C 7.009183 4.999580 6.173474 4.079814 2.086778 26 C 4.698378 8.733086 12.401901 6.498222 7.844398 27 C 4.972928 8.058715 11.025197 4.852393 6.794105 28 C 6.073655 10.008238 13.503632 7.428497 8.889376 29 C 6.290335 9.423643 12.245663 6.034916 7.974633 30 C 6.755900 10.316960 13.431637 7.228300 8.946117 31 C 8.189582 11.715893 14.696719 8.467437 10.208073 32 H 2.789337 2.387925 6.069235 3.304451 4.041703 33 H 3.266270 3.868751 7.410754 2.536767 2.078903 34 H 3.217819 2.282792 6.429084 3.350262 2.061184 35 H 4.400579 4.968487 6.901304 2.509484 5.192073 36 H 4.818515 3.951871 5.428560 3.121847 5.134176 37 H 3.891693 4.675443 7.063161 3.837187 5.915727 38 H 5.159567 4.537282 6.319720 0.973349 2.547317 39 H 6.419040 4.489470 4.494647 2.348309 3.909146 40 H 6.954447 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423319 42 H 5.678136 2.970645 5.834074 4.872690 2.128573 43 H 2.451378 6.819468 11.090357 6.078998 6.631212 44 H 7.964979 5.998664 6.591557 4.682997 3.127547 45 H 4.424013 8.706433 12.639577 6.988053 8.073785 46 H 4.904936 7.434792 10.098799 3.924142 6.122192 47 H 6.774502 10.870075 14.500125 8.468466 9.802300 48 H 7.116493 9.901243 12.364633 6.202821 8.290177 6 7 8 9 10 6 N 0.000000 7 N 5.225627 0.000000 8 N 7.050566 2.253753 0.000000 9 N 7.614917 10.961674 13.053409 0.000000 10 C 3.213018 2.969890 4.411980 10.375394 0.000000 11 C 2.488334 4.469043 5.834453 10.047120 1.555562 12 C 3.591863 2.427778 3.601611 10.461414 1.547727 13 C 4.647755 3.294026 4.151075 11.798183 1.531823 14 C 2.992563 5.403210 6.895974 10.063234 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534488 16 C 5.514890 4.082820 4.243682 12.912063 2.561590 17 C 5.450030 3.618737 4.525157 12.160169 2.551339 18 C 1.380664 6.099189 7.854026 6.862615 4.405225 19 C 6.840255 4.972891 4.702950 14.201798 3.854640 20 C 6.787294 4.587618 4.959592 13.510378 3.842477 21 C 6.102291 2.198889 1.322884 12.519937 3.526186 22 C 2.315815 6.493647 7.949218 7.761744 4.760266 23 C 7.360933 5.157851 5.022046 14.446036 4.320756 24 C 2.460670 6.876064 8.793000 5.387731 5.527264 25 C 6.533007 1.321992 1.355537 12.114308 4.072711 26 C 3.739888 8.073938 9.903729 4.831544 6.815692 27 C 2.842165 6.700573 8.798376 4.832249 5.589739 28 C 4.878115 8.966675 10.885112 3.509109 7.921712 29 C 4.226461 7.748161 9.886546 3.508771 6.890834 30 C 5.071104 8.820028 10.876337 2.595985 7.953029 31 C 6.475042 9.979723 12.061796 1.158054 9.283236 32 H 3.328725 4.933639 5.913543 10.941379 2.140798 33 H 3.036084 2.721163 4.204820 9.491005 2.159728 34 H 3.997850 3.302551 3.914442 11.069101 2.200615 35 H 2.752182 5.337382 7.093708 9.272761 2.809999 36 H 4.032609 5.492253 6.787103 11.025755 2.769230 37 H 3.215114 6.409206 7.848723 10.085240 3.494362 38 H 3.798610 2.054951 4.152479 9.742900 1.936758 39 H 5.212532 3.575639 4.906681 11.446103 2.725144 40 H 7.583318 5.776818 5.185210 15.052506 4.715148 41 H 7.523225 5.201952 5.603928 13.908994 4.717967 42 H 6.402010 3.226326 2.155210 13.075785 3.916647 43 H 3.358726 7.324272 8.676911 7.724880 5.770726 44 H 7.266053 2.101914 2.151016 12.363408 4.910842 45 H 4.092521 8.464607 10.136527 5.635981 7.100453 46 H 2.469933 5.935526 8.095190 5.651433 4.806783 47 H 5.842847 9.923483 11.779789 3.488965 8.902722 48 H 4.861745 7.896847 10.098088 3.487766 7.225414 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889627 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840428 4.494162 17 C 3.548721 3.660775 1.395492 3.583429 4.888811 18 C 3.670999 4.425498 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853836 5.829520 20 C 4.723228 4.816232 2.436807 4.643015 6.145021 21 C 4.797927 2.527923 3.431179 6.002911 5.394145 22 C 3.914102 4.506453 6.162372 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512798 24 C 4.940130 5.573232 7.019834 5.312444 3.585361 25 C 5.598245 3.473894 4.010408 6.515990 6.180260 26 C 6.159325 6.718548 8.317244 6.569406 4.720261 27 C 5.225436 5.825490 7.025058 5.364883 4.127873 28 C 7.354485 7.858214 9.422653 7.643692 5.971465 29 C 6.588828 7.107255 8.299316 6.631939 5.513515 30 C 7.537653 8.026580 9.413857 7.669595 6.301485 31 C 8.921572 9.364580 10.722448 8.981605 7.721615 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642580 34 H 2.721695 1.089874 2.897556 4.203640 3.033777 35 H 2.160619 4.172501 3.509749 1.090490 2.738069 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685731 3.766533 3.750312 39 H 3.735347 3.917146 2.133604 3.577870 4.908519 40 H 5.159343 5.044443 3.426075 5.645404 6.479983 41 H 5.604231 5.735566 3.423560 5.339520 6.999166 42 H 4.942068 2.860788 3.752213 6.229838 5.529019 43 H 4.948849 5.364158 7.159072 5.825737 3.494277 44 H 6.457699 4.456991 4.797618 7.243173 7.037810 45 H 6.334158 6.888497 8.583722 6.863457 4.839118 46 H 4.581200 5.216569 6.173967 4.623371 3.728222 47 H 8.291625 8.766159 10.410434 8.612439 6.866410 48 H 7.060605 7.544471 8.550622 6.972571 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767541 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402351 4.185106 6.870468 4.129386 4.804885 22 C 6.652445 7.247173 1.368380 8.008083 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745840 1.475048 9.258361 9.117000 25 C 4.534503 4.153214 7.384875 5.130989 4.785575 26 C 9.126025 9.106638 2.508039 10.487486 10.473717 27 C 8.099624 7.516348 2.484433 9.395695 8.888631 28 C 10.322058 10.101083 3.778904 11.674914 11.479506 29 C 9.423137 8.687902 3.763852 10.700844 10.047468 30 C 10.454446 9.913562 4.266656 11.771164 11.286221 31 C 11.808451 11.139271 5.704570 13.109709 12.500545 32 H 2.766011 3.846959 4.314983 3.986054 4.811901 33 H 4.123140 4.470986 3.660365 5.449164 5.722578 34 H 2.941983 4.210032 4.681547 4.229803 5.209820 35 H 4.551002 3.774218 4.071747 5.567074 4.933134 36 H 3.380584 2.959061 5.335419 4.155645 3.803338 37 H 4.574049 4.589827 4.289928 5.531755 5.540669 38 H 3.962583 2.851110 4.918157 5.012434 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335831 4.693599 7.095678 3.997778 5.204836 43 H 7.568032 8.282264 2.213721 8.915174 9.545097 44 H 5.408743 4.672486 8.125407 5.877651 5.188101 45 H 9.249414 9.498269 2.735433 10.614258 10.840254 46 H 7.331024 6.551323 2.673530 8.582151 7.912588 47 H 11.258036 11.134459 4.655150 12.619844 12.511578 48 H 9.762345 8.771808 4.633909 10.984350 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756488 8.826322 0.000000 24 C 7.935182 2.536642 9.768461 0.000000 25 C 2.091578 7.702571 5.217709 8.163419 0.000000 26 C 9.018959 3.022463 11.072259 1.401382 9.328794 27 C 8.101127 3.766793 9.714268 1.400870 7.981315 28 C 10.095402 4.404269 12.175057 2.421977 10.203099 29 C 9.282019 4.948106 10.949106 2.422059 8.982864 30 C 10.213329 5.202951 12.118633 2.791746 10.045078 31 C 11.475732 6.616685 13.395648 4.229676 11.164112 32 H 4.769703 4.230426 4.838898 5.697232 5.924831 33 H 3.245651 3.817523 6.102002 4.693261 3.888716 34 H 2.642699 4.445463 5.187964 5.972839 4.134719 35 H 6.321396 4.870229 5.693610 4.863814 6.510947 36 H 5.984403 5.798425 4.302190 6.375508 6.461836 37 H 6.875091 4.677661 5.930527 5.330742 7.535811 38 H 3.770805 5.622414 5.056710 5.623464 3.250875 39 H 4.680250 7.217225 3.372224 7.354261 4.237613 40 H 4.581650 8.524822 2.163075 9.987066 5.829762 41 H 5.641578 9.388893 2.141564 9.781131 5.299662 42 H 1.081186 6.862534 4.882257 8.274455 3.152496 43 H 7.558056 1.079927 9.796977 2.941673 8.488656 44 H 3.135930 8.551843 5.751158 8.775393 1.080509 45 H 9.163388 2.726811 11.317341 2.162018 9.695122 46 H 7.455858 4.031226 8.803509 2.146726 7.219675 47 H 10.969780 5.068016 13.169676 3.406306 11.139798 48 H 9.611284 5.890362 11.100869 3.406729 9.087169 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805464 6.152686 8.075678 7.531707 8.391817 33 H 5.793275 4.972702 6.892848 6.217059 7.073942 34 H 7.003621 6.440608 8.236080 7.761916 8.569090 35 H 6.184225 4.662863 7.124712 5.846241 6.978727 36 H 7.651223 6.349736 8.708950 7.585321 8.679108 37 H 6.461392 5.534623 7.555049 6.775381 7.690693 38 H 6.962327 5.267845 7.825236 6.357871 7.561294 39 H 8.745060 6.945649 9.631575 8.025273 9.311012 40 H 11.157981 10.231106 12.393774 11.563091 12.578295 41 H 11.162395 9.422331 12.094471 10.502116 11.793592 42 H 9.288476 8.601727 10.444520 9.837296 10.692737 43 H 2.915980 4.304282 4.246653 5.302435 5.276819 44 H 9.947490 8.449299 10.720987 9.341911 10.443042 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399602 3.328943 0.000000 34 H 9.947800 2.561956 1.782522 0.000000 35 H 8.227308 3.061646 4.270106 4.699878 0.000000 36 H 9.963701 2.502275 4.748159 4.521659 1.777465 37 H 9.003292 2.488041 4.909276 4.831443 1.774747 38 H 8.741810 4.038729 2.568323 3.507204 3.450933 39 H 10.468004 4.301447 4.513824 4.670691 3.444674 40 H 13.943334 4.520774 6.127508 4.696194 6.453143 41 H 12.943790 5.786139 6.577153 6.217228 5.484377 42 H 12.001828 4.678405 3.636343 2.534593 6.707241 43 H 6.618868 5.166484 4.632385 5.207303 5.932828 44 H 11.473979 6.864977 4.778355 5.186518 7.124875 45 H 4.587330 6.825709 5.997511 7.007496 6.639638 46 H 4.600625 5.592881 4.469317 5.940833 3.822496 47 H 2.674411 8.950985 7.787422 9.076065 8.139427 48 H 2.673186 8.068172 6.702830 8.301843 6.074608 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801384 0.000000 39 H 3.096282 4.633119 2.389499 0.000000 40 H 4.974715 6.200473 5.988231 4.955803 0.000000 41 H 4.460773 6.230383 4.724364 2.501723 4.297704 42 H 6.205033 6.991428 4.582135 5.346078 4.212819 43 H 6.842647 5.654767 6.600756 8.272184 9.365791 44 H 7.148666 8.296918 3.767895 4.598416 6.605087 45 H 7.950904 6.661126 7.482265 9.248852 11.196941 46 H 5.533747 4.945371 4.346695 5.923816 9.469185 47 H 9.689193 8.460554 8.859444 10.691157 13.301586 48 H 7.840860 7.199119 6.450481 8.003918 11.903142 41 42 43 44 45 41 H 0.000000 42 H 6.127698 0.000000 43 H 10.431290 7.513834 0.000000 44 H 5.502439 4.168940 9.341240 0.000000 45 H 11.600563 9.311167 2.266881 10.393124 0.000000 46 H 8.400484 8.023787 4.774193 7.656032 4.295454 47 H 13.147590 11.272112 4.702549 11.668191 2.461195 48 H 10.446484 10.257042 6.322320 9.331733 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304706442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3349 2823. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1621 763. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000847 -0.000003320 -0.000001985 2 9 0.000000523 -0.000002422 -0.000000120 3 9 -0.000000294 0.000001283 0.000000669 4 8 -0.000000330 0.000001430 0.000000699 5 7 0.000000050 -0.000001208 0.000003137 6 7 0.000000151 -0.000000253 -0.000001595 7 7 -0.000000177 0.000000330 0.000003945 8 7 0.000000081 -0.000001216 0.000005408 9 7 -0.000000539 0.000002743 -0.000001136 10 6 -0.000000046 0.000000028 0.000000238 11 6 0.000000192 -0.000000446 -0.000001561 12 6 0.000000212 -0.000001441 0.000001464 13 6 -0.000000066 0.000000368 0.000000418 14 6 -0.000000040 0.000001046 -0.000002726 15 6 0.000000306 -0.000000963 -0.000001649 16 6 0.000000138 -0.000000868 0.000000173 17 6 -0.000000451 0.000001917 0.000000657 18 6 0.000000375 -0.000001212 -0.000001698 19 6 0.000000120 -0.000000602 0.000000261 20 6 -0.000000519 0.000002259 0.000000785 21 6 0.000000024 -0.000001942 0.000003888 22 6 0.000000646 -0.000002619 -0.000001936 23 6 -0.000000251 0.000000974 0.000000579 24 6 0.000000187 -0.000000320 -0.000001604 25 6 -0.000000503 -0.000000012 0.000005214 26 6 0.000000320 -0.000001152 -0.000002022 27 6 -0.000000226 0.000001323 -0.000001049 28 6 0.000000185 -0.000000399 -0.000001832 29 6 -0.000000469 0.000002148 -0.000001010 30 6 -0.000000250 0.000001256 -0.000001334 31 6 -0.000000164 0.000002142 -0.000001338 32 1 0.000000403 -0.000001437 -0.000001911 33 1 0.000000209 -0.000001421 0.000001583 34 1 0.000000471 -0.000002584 0.000001050 35 1 -0.000000271 0.000002004 -0.000002396 36 1 -0.000000148 0.000001481 -0.000002682 37 1 0.000000109 0.000000661 -0.000004017 38 1 -0.000000441 0.000001541 0.000001894 39 1 -0.000000660 0.000002901 0.000000833 40 1 0.000000325 -0.000001594 0.000000094 41 1 -0.000000785 0.000003479 0.000001023 42 1 0.000000456 -0.000003147 0.000003465 43 1 0.000000889 -0.000003721 -0.000002087 44 1 -0.000000585 0.000001019 0.000006243 45 1 0.000000655 -0.000002396 -0.000002477 46 1 -0.000000361 0.000001971 -0.000000762 47 1 0.000000365 -0.000001007 -0.000002234 48 1 -0.000000660 0.000003398 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000039 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 5.00D-12 DEPred=-6.23D-12 R=-8.03D-01 Trust test=-8.03D-01 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.23464364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 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D85 0.00515 0.00000 0.00000 0.00001 0.00001 0.00515 D86 -3.12667 0.00000 0.00000 0.00001 0.00001 -3.12666 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95727 0.00000 0.00000 0.00005 0.00005 -2.95721 D90 0.18439 0.00000 0.00000 0.00005 0.00005 0.18445 D91 0.19245 0.00000 0.00000 0.00006 0.00006 0.19251 D92 -2.94908 0.00000 0.00000 0.00006 0.00006 -2.94902 D93 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02103 0.00000 0.00000 0.00001 0.00001 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00001 0.00001 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.676581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758163 -1.550216 2.613115 2 9 0 -3.555639 -0.925034 1.740167 3 9 0 -6.938568 -0.986912 -1.491861 4 8 0 -0.783426 0.307265 -1.221409 5 7 0 -2.204353 2.004705 0.784758 6 7 0 1.569343 -1.036722 0.238612 7 7 0 -1.995105 2.742729 -0.324975 8 7 0 -3.830415 3.466187 0.764817 9 7 0 8.697222 0.779584 -1.731498 10 6 0 -1.506736 -0.179295 -0.116404 11 6 0 -0.867494 -1.537582 0.291271 12 6 0 -1.388219 0.834179 1.047333 13 6 0 -2.976245 -0.397458 -0.489805 14 6 0 -0.783598 -2.491046 -0.903339 15 6 0 0.498882 -1.349171 0.899724 16 6 0 -3.934664 -0.764736 0.452955 17 6 0 -3.420153 -0.237158 -1.803063 18 6 0 2.669324 -0.932464 1.066504 19 6 0 -5.270034 -0.968936 0.152500 20 6 0 -4.751856 -0.433014 -2.158327 21 6 0 -3.307293 2.438487 1.413044 22 6 0 2.416522 -1.173437 2.389564 23 6 0 -5.651664 -0.795639 -1.169315 24 6 0 3.974132 -0.574149 0.479263 25 6 0 -2.994016 3.608050 -0.292441 26 6 0 5.158287 -0.666336 1.223003 27 6 0 4.034615 -0.132219 -0.848696 28 6 0 6.375596 -0.317016 0.660439 29 6 0 5.247462 0.218111 -1.422663 30 6 0 6.421305 0.127371 -0.666623 31 6 0 7.681994 0.488629 -1.256369 32 1 0 -1.519272 -1.969127 1.058058 33 1 0 -0.343969 1.144551 1.132527 34 1 0 -1.719491 0.407383 1.993869 35 1 0 -0.125533 -2.073293 -1.665967 36 1 0 -1.773749 -2.651121 -1.335998 37 1 0 -0.383480 -3.455187 -0.582657 38 1 0 -1.026873 1.242005 -1.341422 39 1 0 -2.694948 0.040068 -2.559034 40 1 0 -5.980308 -1.249777 0.919858 41 1 0 -5.093315 -0.309593 -3.178868 42 1 0 -3.675418 1.985398 2.323075 43 1 0 3.095861 -1.143128 3.228505 44 1 0 -3.115510 4.364828 -1.054036 45 1 0 5.135508 -1.024654 2.246343 46 1 0 3.117819 -0.065017 -1.422301 47 1 0 7.289745 -0.391560 1.238402 48 1 0 5.291162 0.562282 -2.449859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445422 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531038 4.239654 6.295539 0.000000 5 N 4.975626 3.364840 6.045292 2.987482 0.000000 6 N 2.561240 5.341590 8.682256 3.077902 4.877432 7 N 5.885766 4.489161 6.301561 2.864131 1.349064 8 N 7.045251 4.506621 5.880757 4.817471 2.186414 9 N 9.345175 12.848767 15.737086 9.506101 11.255080 10 C 3.802560 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114586 6.351436 2.387201 3.818183 12 C 3.569869 2.876206 6.369479 2.406367 1.450914 13 C 4.990267 2.363643 4.129355 2.416679 2.826785 14 C 3.953179 4.138204 6.363367 2.816329 5.007993 15 C 1.744520 4.162377 7.820906 2.981157 4.309197 16 C 5.225504 1.351396 3.585403 3.725988 3.282358 17 C 6.219733 3.611926 3.610847 2.754460 3.633310 18 C 2.534987 6.261313 9.942826 4.323535 5.697286 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373948 4.107466 2.352166 4.144185 4.592820 21 C 5.820468 3.388504 5.775638 4.225205 1.341412 22 C 1.715253 6.012498 10.130052 5.046907 5.833393 23 C 7.480778 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642673 11.096969 5.128697 6.702051 25 C 7.009195 4.999577 6.173473 4.079813 2.086778 26 C 4.698378 8.733092 12.401902 6.498230 7.844424 27 C 4.972926 8.058705 11.025194 4.852378 6.794067 28 C 6.073654 10.008243 13.503633 7.428504 8.889396 29 C 6.290333 9.423634 12.245661 6.034903 7.974596 30 C 6.755898 10.316958 13.431636 7.228298 8.946109 31 C 8.189581 11.715890 14.696718 8.467435 10.208063 32 H 2.789336 2.387927 6.069234 3.304451 4.041703 33 H 3.266283 3.868751 7.410754 2.536767 2.078903 34 H 3.217830 2.282792 6.429085 3.350262 2.061184 35 H 4.400576 4.968489 6.901303 2.509484 5.192073 36 H 4.818512 3.951874 5.428558 3.121846 5.134174 37 H 3.891686 4.675445 7.063158 3.837187 5.915727 38 H 5.159575 4.537280 6.319719 0.973349 2.547315 39 H 6.419042 4.489470 4.494647 2.348309 3.909147 40 H 6.954450 2.580191 2.608400 5.832409 4.986756 41 H 8.326224 5.190388 2.590311 4.773605 5.423321 42 H 5.678145 2.970647 5.834083 4.872692 2.128573 43 H 2.451379 6.819470 11.090357 6.079000 6.631215 44 H 7.964991 5.998660 6.591554 4.682996 3.127547 45 H 4.424013 8.706445 12.639577 6.988068 8.073835 46 H 4.904933 7.434775 10.098794 3.924112 6.122122 47 H 6.774503 10.870084 14.500127 8.468478 9.802336 48 H 7.116490 9.901228 12.364629 6.202800 8.290119 6 7 8 9 10 6 N 0.000000 7 N 5.225626 0.000000 8 N 7.050565 2.253753 0.000000 9 N 7.614917 10.961665 13.053395 0.000000 10 C 3.213017 2.969887 4.411981 10.375391 0.000000 11 C 2.488334 4.469041 5.834454 10.047121 1.555562 12 C 3.591862 2.427778 3.601611 10.461405 1.547727 13 C 4.647754 3.294022 4.151076 11.798181 1.531823 14 C 2.992563 5.403208 6.895974 10.063240 2.546839 15 C 1.296372 4.946060 6.476780 8.869482 2.534488 16 C 5.514890 4.082815 4.243682 12.912060 2.561590 17 C 5.450029 3.618734 4.525161 12.160168 2.551339 18 C 1.380664 6.099193 7.854028 6.862615 4.405225 19 C 6.840254 4.972886 4.702951 14.201796 3.854640 20 C 6.787292 4.587615 4.959596 13.510377 3.842477 21 C 6.102290 2.198889 1.322884 12.519924 3.526188 22 C 2.315815 6.493653 7.949222 7.761742 4.760268 23 C 7.360932 5.157847 5.022049 14.446035 4.320756 24 C 2.460670 6.876065 8.792998 5.387730 5.527264 25 C 6.533007 1.321992 1.355537 12.114296 4.072711 26 C 3.739884 8.073969 9.903759 4.831544 6.815699 27 C 2.842170 6.700532 8.798332 4.832249 5.589726 28 C 4.878112 8.966700 10.885136 3.509109 7.921717 29 C 4.226465 7.748122 9.886502 3.508771 6.890823 30 C 5.071105 8.820021 10.876326 2.595985 7.953026 31 C 6.475042 9.979715 12.061783 1.158054 9.283233 32 H 3.328726 4.933638 5.913544 10.941380 2.140798 33 H 3.036083 2.721164 4.204820 9.490995 2.159727 34 H 3.997849 3.302551 3.914442 11.069092 2.200615 35 H 2.752181 5.337380 7.093709 9.272767 2.810000 36 H 4.032610 5.492248 6.787103 11.025760 2.769229 37 H 3.215116 6.409204 7.848724 10.085251 3.494362 38 H 3.798610 2.054948 4.152479 9.742896 1.936758 39 H 5.212531 3.575637 4.906686 11.446102 2.725144 40 H 7.583319 5.776813 5.185210 15.052505 4.715148 41 H 7.523224 5.201950 5.603934 13.908993 4.717967 42 H 6.402009 3.226326 2.155210 13.075771 3.916649 43 H 3.358726 7.324277 8.676914 7.724875 5.770727 44 H 7.266053 2.101914 2.151016 12.363397 4.910841 45 H 4.092513 8.464662 10.136585 5.635982 7.100466 46 H 2.469943 5.935448 8.095112 5.651433 4.806759 47 H 5.842843 9.923526 11.779833 3.488965 8.902732 48 H 4.861751 7.896781 10.098018 3.487766 7.225397 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840429 4.494162 17 C 3.548719 3.660776 1.395492 3.583426 4.888811 18 C 3.670999 4.425499 5.880542 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853836 5.829521 20 C 4.723227 4.816232 2.436807 4.643013 6.145020 21 C 4.797929 2.527923 3.431182 6.002912 5.394146 22 C 3.914102 4.506457 6.162373 4.777035 2.434717 23 C 5.056884 5.074131 2.788933 5.161707 6.512798 24 C 4.940130 5.573230 7.019833 5.312445 3.585360 25 C 5.598245 3.473894 4.010407 6.515989 6.180262 26 C 6.159321 6.718567 8.317249 6.569390 4.720257 27 C 5.225441 5.825460 7.025049 5.364906 4.127875 28 C 7.354482 7.858228 9.422657 7.643681 5.971462 29 C 6.588832 7.107227 8.299308 6.631961 5.513517 30 C 7.537653 8.026574 9.413855 7.669600 6.301485 31 C 8.921573 9.364572 10.722446 8.981611 7.721616 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189938 2.642583 34 H 2.721695 1.089874 2.897556 4.203640 3.033778 35 H 2.160619 4.172501 3.509750 1.090490 2.738069 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722375 38 H 3.227567 2.450111 2.685730 3.766532 3.750314 39 H 3.735345 3.917147 2.133604 3.577866 4.908517 40 H 5.159344 5.044443 3.426075 5.645405 6.479984 41 H 5.604229 5.735567 3.423561 5.339516 6.999164 42 H 4.942070 2.860788 3.752218 6.229841 5.529020 43 H 4.948850 5.364161 7.159073 5.825737 3.494277 44 H 6.457698 4.456991 4.797616 7.243171 7.037811 45 H 6.334148 6.888534 8.583730 6.863425 4.839111 46 H 4.581210 5.216514 6.173952 4.623417 3.728227 47 H 8.291620 8.766185 10.410442 8.612419 6.866407 48 H 7.060613 7.544428 8.550610 6.972606 6.151366 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767540 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402353 4.185112 6.870469 4.129389 4.804891 22 C 6.652447 7.247173 1.368380 8.008084 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911135 7.745840 1.475048 9.258360 9.116999 25 C 4.534500 4.153215 7.384878 5.130987 4.785576 26 C 9.126029 9.106641 2.508038 10.487489 10.473718 27 C 8.099616 7.516342 2.484433 9.395689 8.888627 28 C 10.322061 10.101085 3.778904 11.674917 11.479507 29 C 9.423129 8.687896 3.763851 10.700838 10.047464 30 C 10.454444 9.913561 4.266655 11.771162 11.286220 31 C 11.808449 11.139269 5.704569 13.109708 12.500544 32 H 2.766012 3.846957 4.314983 3.986054 4.811899 33 H 4.123140 4.470986 3.660367 5.449164 5.722578 34 H 2.941984 4.210033 4.681548 4.229804 5.209821 35 H 4.551003 3.774217 4.071746 5.567075 4.933133 36 H 3.380585 2.959057 5.335419 4.155645 3.803334 37 H 4.574049 4.589824 4.289928 5.531754 5.540665 38 H 3.962581 2.851110 4.918160 5.012432 4.165156 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335836 4.693606 7.095677 3.997785 5.204845 43 H 7.568034 8.282264 2.213721 8.915175 9.545097 44 H 5.408739 4.672486 8.125410 5.877647 5.188100 45 H 9.249422 9.498273 2.735431 10.614263 10.840255 46 H 7.331009 6.551312 2.673530 8.582140 7.912581 47 H 11.258044 11.134464 4.655150 12.619849 12.511581 48 H 9.762334 8.771799 4.633909 10.984341 10.096426 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756494 8.826323 0.000000 24 C 7.935179 2.536641 9.768460 0.000000 25 C 2.091578 7.702577 5.217708 8.163419 0.000000 26 C 9.018985 3.022465 11.072261 1.401382 9.328826 27 C 8.101087 3.766788 9.714264 1.400870 7.981271 28 C 10.095422 4.404270 12.175059 2.421976 10.203125 29 C 9.281979 4.948101 10.949102 2.422059 8.982820 30 C 10.213319 5.202948 12.118632 2.791745 10.045069 31 C 11.475720 6.616683 13.395647 4.229676 11.164101 32 H 4.769706 4.230426 4.838897 5.697233 5.924831 33 H 3.245650 3.817528 6.102003 4.693259 3.888716 34 H 2.642699 4.445466 5.187965 5.972836 4.134719 35 H 6.321398 4.870228 5.693610 4.863815 6.510947 36 H 5.984405 5.798425 4.302188 6.375510 6.461834 37 H 6.875092 4.677659 5.930524 5.330745 7.535811 38 H 3.770805 5.622418 5.056709 5.623465 3.250875 39 H 4.680255 7.217225 3.372224 7.354260 4.237616 40 H 4.581652 8.524823 2.163075 9.987065 5.829759 41 H 5.641585 9.388893 2.141564 9.781130 5.299665 42 H 1.081186 6.862535 4.882265 8.274451 3.152496 43 H 7.558058 1.079927 9.796977 2.941671 8.488660 44 H 3.135930 8.551850 5.751155 8.775393 1.080509 45 H 9.163439 2.726818 11.317343 2.162018 9.695181 46 H 7.455788 4.031219 8.803501 2.146726 7.219594 47 H 10.969817 5.068019 13.169679 3.406306 11.139844 48 H 9.611222 5.890356 11.100864 3.406729 9.087097 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805459 6.152691 8.075674 7.531712 8.391817 33 H 5.793300 4.972664 6.892866 6.217025 7.073933 34 H 7.003638 6.440581 8.236092 7.761891 8.569083 35 H 6.184208 4.662888 7.124700 5.846264 6.978732 36 H 7.651208 6.349758 8.708939 7.585342 8.679112 37 H 6.461369 5.534660 7.555032 6.775415 7.690701 38 H 6.962345 5.267820 7.825250 6.357849 7.561291 39 H 8.745062 6.945643 9.631577 8.025268 9.311010 40 H 11.157984 10.231100 12.393777 11.563085 12.578294 41 H 11.162396 9.422328 12.094472 10.502114 11.793591 42 H 9.288498 8.601689 10.444537 9.837258 10.692725 43 H 2.915986 4.304273 4.246655 5.302426 5.276814 44 H 9.947524 8.449253 10.721016 9.341865 10.443034 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874845 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399592 3.328944 0.000000 34 H 9.947792 2.561957 1.782522 0.000000 35 H 8.227314 3.061646 4.270106 4.699878 0.000000 36 H 9.963707 2.502275 4.748159 4.521659 1.777465 37 H 9.003302 2.488040 4.909278 4.831444 1.774747 38 H 8.741806 4.038729 2.568322 3.507204 3.450934 39 H 10.468003 4.301445 4.513824 4.670692 3.444671 40 H 13.943333 4.520775 6.127508 4.696194 6.453144 41 H 12.943789 5.786136 6.577153 6.217230 5.484375 42 H 12.001815 4.678408 3.636342 2.534593 6.707244 43 H 6.618863 5.166485 4.632389 5.207305 5.932827 44 H 11.473969 6.864976 4.778355 5.186518 7.124874 45 H 4.587331 6.825698 5.997559 7.007531 6.639606 46 H 4.600626 5.592891 4.469248 5.940786 3.822548 47 H 2.674411 8.950979 7.787454 9.076088 8.139406 48 H 2.673186 8.068180 6.702778 8.301805 6.074646 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801384 0.000000 39 H 3.096276 4.633115 2.389499 0.000000 40 H 4.974716 6.200473 5.988229 4.955803 0.000000 41 H 4.460767 6.230378 4.724364 2.501723 4.297704 42 H 6.205037 6.991431 4.582136 5.346085 4.212826 43 H 6.842648 5.654767 6.600759 8.272184 9.365792 44 H 7.148662 8.296916 3.767893 4.598418 6.605082 45 H 7.950874 6.661078 7.482295 9.248855 11.196947 46 H 5.533788 4.945437 4.346644 5.923805 9.469175 47 H 9.689173 8.460524 8.859468 10.691161 13.301591 48 H 7.840893 7.199171 6.450443 8.003910 11.903133 41 42 43 44 45 41 H 0.000000 42 H 6.127707 0.000000 43 H 10.431290 7.513834 0.000000 44 H 5.502439 4.168940 9.341245 0.000000 45 H 11.600562 9.311215 2.266901 10.393186 0.000000 46 H 8.400480 8.023722 4.774180 7.655948 4.295453 47 H 13.147592 11.272145 4.702556 11.668241 2.461197 48 H 10.446481 10.256984 6.322309 9.331656 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304364397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1447 732. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000671 -0.000002702 -0.000001950 2 9 0.000000545 -0.000002410 -0.000000111 3 9 -0.000000329 0.000001274 0.000000656 4 8 -0.000000273 0.000001359 0.000000640 5 7 0.000000049 -0.000001142 0.000003211 6 7 0.000000036 0.000000032 -0.000001502 7 7 -0.000000119 0.000000518 0.000004140 8 7 0.000000198 -0.000001002 0.000005563 9 7 -0.000000540 0.000002774 -0.000001106 10 6 -0.000000007 -0.000000042 0.000000266 11 6 0.000000197 -0.000000376 -0.000001553 12 6 0.000000241 -0.000001533 0.000001504 13 6 -0.000000117 0.000000333 0.000000396 14 6 -0.000000051 0.000001009 -0.000002747 15 6 0.000000433 -0.000001447 -0.000001753 16 6 0.000000184 -0.000000876 0.000000171 17 6 -0.000000445 0.000001923 0.000000674 18 6 0.000000318 -0.000000920 -0.000001683 19 6 0.000000071 -0.000000608 0.000000227 20 6 -0.000000539 0.000002258 0.000000773 21 6 -0.000000002 -0.000002102 0.000003733 22 6 0.000000744 -0.000003179 -0.000001999 23 6 -0.000000195 0.000000995 0.000000602 24 6 0.000000131 -0.000000268 -0.000001607 25 6 -0.000000654 -0.000000243 0.000004986 26 6 0.000000396 -0.000001112 -0.000002035 27 6 -0.000000171 0.000001306 -0.000001127 28 6 0.000000158 -0.000000318 -0.000001925 29 6 -0.000000342 0.000002078 -0.000000958 30 6 -0.000000214 0.000001303 -0.000001335 31 6 -0.000000338 0.000002030 -0.000001320 32 1 0.000000383 -0.000001413 -0.000001880 33 1 0.000000213 -0.000001451 0.000001592 34 1 0.000000472 -0.000002600 0.000001055 35 1 -0.000000271 0.000002000 -0.000002410 36 1 -0.000000138 0.000001463 -0.000002693 37 1 0.000000114 0.000000656 -0.000004031 38 1 -0.000000437 0.000001553 0.000001868 39 1 -0.000000665 0.000002912 0.000000839 40 1 0.000000332 -0.000001600 0.000000107 41 1 -0.000000779 0.000003487 0.000001024 42 1 0.000000448 -0.000003140 0.000003467 43 1 0.000000914 -0.000003790 -0.000002064 44 1 -0.000000589 0.000001053 0.000006264 45 1 0.000000653 -0.000002356 -0.000002425 46 1 -0.000000351 0.000001933 -0.000000778 47 1 0.000000335 -0.000000968 -0.000002208 48 1 -0.000000671 0.000003350 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000001717 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 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 4.00D-11 DEPred=-1.68D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-8.75273290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 -0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00001 -0.00001 0.00621 D2 -3.13846 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00612 0.00000 0.00000 0.00001 0.00001 -0.00611 D4 3.12662 0.00000 0.00000 0.00001 0.00001 3.12664 D5 -2.90048 0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30042 -0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02897 -0.00000 0.00000 -0.00001 -0.00001 3.02896 D9 0.01399 -0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01983 -0.00000 0.00000 -0.00001 -0.00001 -1.01984 D11 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3.13407 D84 -0.00699 0.00000 0.00000 0.00000 0.00000 -0.00699 D85 0.00515 -0.00000 0.00000 -0.00001 -0.00001 0.00514 D86 -3.12666 -0.00000 0.00000 -0.00001 -0.00001 -3.12667 D87 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D88 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95721 -0.00000 0.00000 -0.00008 -0.00008 -2.95729 D90 0.18445 -0.00000 0.00000 -0.00008 -0.00008 0.18437 D91 0.19251 -0.00000 0.00000 -0.00009 -0.00009 0.19242 D92 -2.94902 -0.00000 0.00000 -0.00009 -0.00009 -2.94910 D93 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 0.00000 -0.00001 -0.00001 0.02102 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 -0.00001 -0.00001 -3.12063 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00000 0.00001 0.00001 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.929491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550217 2.613106 2 9 0 -3.555636 -0.925053 1.740161 3 9 0 -6.938570 -0.986893 -1.491864 4 8 0 -0.783425 0.307277 -1.221405 5 7 0 -2.204352 2.004699 0.784779 6 7 0 1.569343 -1.036719 0.238606 7 7 0 -1.995097 2.742740 -0.324943 8 7 0 -3.830424 3.466171 0.764839 9 7 0 8.697227 0.779570 -1.731501 10 6 0 -1.506736 -0.179292 -0.116405 11 6 0 -0.867493 -1.537582 0.291259 12 6 0 -1.388218 0.834171 1.047342 13 6 0 -2.976245 -0.397452 -0.489806 14 6 0 -0.783595 -2.491036 -0.903358 15 6 0 0.498882 -1.349174 0.899715 16 6 0 -3.934662 -0.764742 0.452951 17 6 0 -3.420155 -0.237135 -1.803062 18 6 0 2.669323 -0.932463 1.066501 19 6 0 -5.270033 -0.968937 0.152495 20 6 0 -4.751859 -0.432987 -2.158326 21 6 0 -3.307303 2.438465 1.413058 22 6 0 2.416519 -1.173448 2.389559 23 6 0 -5.651665 -0.795624 -1.169318 24 6 0 3.974132 -0.574149 0.479261 25 6 0 -2.994018 3.608050 -0.292411 26 6 0 5.158276 -0.666249 1.223029 27 6 0 4.034629 -0.132308 -0.848728 28 6 0 6.375585 -0.316934 0.660465 29 6 0 5.247477 0.218017 -1.422696 30 6 0 6.421308 0.127362 -0.666627 31 6 0 7.681998 0.488616 -1.256374 32 1 0 -1.519272 -1.969134 1.058042 33 1 0 -0.343969 1.144541 1.132539 34 1 0 -1.719490 0.407365 1.993874 35 1 0 -0.125533 -2.073276 -1.665985 36 1 0 -1.773746 -2.651112 -1.336018 37 1 0 -0.383475 -3.455179 -0.582685 38 1 0 -1.026869 1.242019 -1.341409 39 1 0 -2.694952 0.040100 -2.559031 40 1 0 -5.980306 -1.249788 0.919851 41 1 0 -5.093319 -0.309553 -3.178865 42 1 0 -3.675434 1.985363 2.323080 43 1 0 3.095857 -1.143151 3.228501 44 1 0 -3.115509 4.364837 -1.053997 45 1 0 5.135489 -1.024491 2.246396 46 1 0 3.117842 -0.065172 -1.422354 47 1 0 7.289725 -0.391410 1.238452 48 1 0 5.291186 0.562117 -2.449915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445411 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531031 4.239653 6.295540 0.000000 5 N 4.975609 3.364843 6.045291 2.987483 0.000000 6 N 2.561240 5.341586 8.682257 3.077901 4.877429 7 N 5.885748 4.489169 6.301570 2.864136 1.349064 8 N 7.045234 4.506619 5.880736 4.817466 2.186414 9 N 9.345177 12.848767 15.737088 9.506104 11.255089 10 C 3.802553 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114582 6.351437 2.387200 3.818182 12 C 3.569853 2.876207 6.369477 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826785 14 C 3.953184 4.138200 6.363371 2.816329 5.007993 15 C 1.744521 4.162372 7.820907 2.981156 4.309194 16 C 5.225496 1.351396 3.585403 3.725988 3.282359 17 C 6.219729 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261308 9.942826 4.323533 5.697280 19 C 6.536939 2.337042 2.342702 4.862712 4.317487 20 C 7.373944 4.107466 2.352166 4.144186 4.592817 21 C 5.820453 3.388498 5.775616 4.225200 1.341412 22 C 1.715252 6.012491 10.130050 5.046905 5.833386 23 C 7.480773 3.588196 1.340426 4.991880 4.852244 24 C 3.981017 7.642670 11.096970 5.128696 6.702050 25 C 7.009178 4.999578 6.173466 4.079811 2.086778 26 C 4.698378 8.733079 12.401900 6.498217 7.844382 27 C 4.972929 8.058716 11.025199 4.852398 6.794117 28 C 6.073655 10.008232 13.503632 7.428493 8.889363 29 C 6.290336 9.423644 12.245665 6.034920 7.974643 30 C 6.755900 10.316957 13.431638 7.228300 8.946116 31 C 8.189583 11.715890 14.696720 8.467437 10.208072 32 H 2.789337 2.387921 6.069234 3.304451 4.041702 33 H 3.266265 3.868751 7.410753 2.536767 2.078903 34 H 3.217812 2.282792 6.429083 3.350262 2.061184 35 H 4.400581 4.968485 6.901306 2.509483 5.192072 36 H 4.818515 3.951870 5.428564 3.121848 5.134177 37 H 3.891695 4.675442 7.063165 3.837186 5.915727 38 H 5.159563 4.537283 6.319722 0.973349 2.547317 39 H 6.419040 4.489471 4.494647 2.348310 3.909144 40 H 6.954442 2.580191 2.608400 5.832409 4.986758 41 H 8.326221 5.190388 2.590311 4.773606 5.423317 42 H 5.678131 2.970634 5.834051 4.872685 2.128573 43 H 2.451377 6.819463 11.090355 6.078999 6.631211 44 H 7.964974 5.998664 6.591551 4.682994 3.127547 45 H 4.424013 8.706423 12.639576 6.988047 8.073759 46 H 4.904937 7.434796 10.098802 3.924153 6.122218 47 H 6.774502 10.870066 14.500124 8.468460 9.802279 48 H 7.116494 9.901245 12.364636 6.202828 8.290198 6 7 8 9 10 6 N 0.000000 7 N 5.225623 0.000000 8 N 7.050562 2.253753 0.000000 9 N 7.614917 10.961671 13.053412 0.000000 10 C 3.213016 2.969892 4.411975 10.375394 0.000000 11 C 2.488334 4.469044 5.834448 10.047120 1.555562 12 C 3.591859 2.427778 3.601611 10.461412 1.547727 13 C 4.647754 3.294030 4.151065 11.798183 1.531822 14 C 2.992564 5.403213 6.895967 10.063234 2.546839 15 C 1.296372 4.946057 6.476776 8.869482 2.534487 16 C 5.514888 4.082825 4.243673 12.912062 2.561590 17 C 5.450031 3.618741 4.525143 12.160171 2.551340 18 C 1.380665 6.099184 7.854024 6.862616 4.405224 19 C 6.840254 4.972896 4.702938 14.201798 3.854640 20 C 6.787295 4.587622 4.959574 13.510381 3.842477 21 C 6.102288 2.198889 1.322884 12.519940 3.526180 22 C 2.315815 6.493643 7.949218 7.761746 4.760265 23 C 7.360933 5.157856 5.022030 14.446037 4.320756 24 C 2.460670 6.876059 8.792999 5.387731 5.527263 25 C 6.533002 1.321992 1.355538 12.114309 4.072708 26 C 3.739890 8.073919 9.903714 4.831544 6.815687 27 C 2.842163 6.700585 8.798392 4.832249 5.589743 28 C 4.878116 8.966658 10.885100 3.509108 7.921708 29 C 4.226459 7.748172 9.886561 3.508772 6.890837 30 C 5.071104 8.820024 10.876338 2.595985 7.953028 31 C 6.475042 9.979720 12.061799 1.158054 9.283235 32 H 3.328725 4.933641 5.913538 10.941379 2.140798 33 H 3.036079 2.721161 4.204823 9.491003 2.159728 34 H 3.997845 3.302552 3.914443 11.069098 2.200615 35 H 2.752184 5.337384 7.093701 9.272761 2.809999 36 H 4.032611 5.492258 6.787096 11.025755 2.769231 37 H 3.215115 6.409208 7.848717 10.085238 3.494362 38 H 3.798607 2.054953 4.152476 9.742899 1.936758 39 H 5.212535 3.575641 4.906667 11.446106 2.725145 40 H 7.583317 5.776823 5.185199 15.052506 4.715148 41 H 7.523227 5.201955 5.603910 13.908997 4.717967 42 H 6.402007 3.226326 2.155210 13.075790 3.916640 43 H 3.358726 7.324269 8.676914 7.724883 5.770725 44 H 7.266049 2.101914 2.151016 12.363409 4.910839 45 H 4.092526 8.464577 10.136501 5.635980 7.100446 46 H 2.469928 5.935555 8.095220 5.651433 4.806791 47 H 5.842849 9.923458 11.779769 3.488964 8.902716 48 H 4.861742 7.896869 10.098115 3.487767 7.225420 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059711 0.000000 15 C 1.507546 2.889625 3.861742 2.489914 0.000000 16 C 3.167168 3.064996 1.393648 3.840428 4.494160 17 C 3.548722 3.660775 1.395492 3.583432 4.888812 18 C 3.670999 4.425494 5.880541 4.269911 2.216366 19 C 4.441280 4.372692 2.449614 4.853837 5.829519 20 C 4.723229 4.816231 2.436807 4.643019 6.145022 21 C 4.797922 2.527923 3.431168 6.002904 5.394142 22 C 3.914101 4.506451 6.162371 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161711 6.512798 24 C 4.940130 5.573229 7.019833 5.312444 3.585360 25 C 5.598241 3.473894 4.010402 6.515986 6.180257 26 C 6.159327 6.718535 8.317241 6.569415 4.720262 27 C 5.225434 5.825498 7.025060 5.364873 4.127871 28 C 7.354487 7.858203 9.422650 7.643699 5.971466 29 C 6.588825 7.107262 8.299318 6.631931 5.513513 30 C 7.537652 8.026578 9.413857 7.669595 6.301485 31 C 8.921571 9.364579 10.722448 8.981604 7.721615 32 H 1.094993 2.806386 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642578 34 H 2.721694 1.089874 2.897556 4.203639 3.033774 35 H 2.160619 4.172501 3.509750 1.090490 2.738071 36 H 2.170086 4.239838 2.690922 1.092345 3.443600 37 H 2.162228 4.697342 4.010085 1.092016 2.722374 38 H 3.227567 2.450111 2.685732 3.766533 3.750311 39 H 3.735350 3.917146 2.133605 3.577874 4.908521 40 H 5.159342 5.044443 3.426075 5.645404 6.479981 41 H 5.604233 5.735565 3.423560 5.339524 6.999167 42 H 4.942061 2.860788 3.752199 6.229830 5.529016 43 H 4.948849 5.364157 7.159071 5.825736 3.494276 44 H 6.457696 4.456991 4.797614 7.243170 7.037807 45 H 6.334162 6.888476 8.583718 6.863473 4.839121 46 H 4.581196 5.216588 6.173973 4.623352 3.728219 47 H 8.291628 8.766143 10.410430 8.612449 6.866412 48 H 7.060601 7.544485 8.550626 6.972557 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767542 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402340 4.185092 6.870467 4.129372 4.804868 22 C 6.652443 7.247173 1.368381 8.008080 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911134 7.745842 1.475048 9.258359 9.117001 25 C 4.534499 4.153205 7.384872 5.130984 4.785565 26 C 9.126020 9.106638 2.508039 10.487482 10.473717 27 C 8.099625 7.516352 2.484433 9.395697 8.888634 28 C 10.322054 10.101083 3.778905 11.674911 11.479506 29 C 9.423138 8.687905 3.763852 10.700845 10.047471 30 C 10.454445 9.913564 4.266656 11.771163 11.286222 31 C 11.808450 11.139272 5.704570 13.109709 12.500547 32 H 2.766009 3.846959 4.314984 3.986053 4.811901 33 H 4.123140 4.470985 3.660360 5.449164 5.722577 34 H 2.941983 4.210032 4.681542 4.229803 5.209819 35 H 4.551002 3.774221 4.071750 5.567074 4.933137 36 H 3.380585 2.959066 5.335421 4.155647 3.803343 37 H 4.574049 4.589831 4.289928 5.531757 5.540674 38 H 3.962584 2.851112 4.918154 5.012436 4.165159 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335814 4.693582 7.095677 3.997758 5.204816 43 H 7.568029 8.282264 2.213722 8.915170 9.545097 44 H 5.408741 4.672479 8.125403 5.877648 5.188093 45 H 9.249408 9.498268 2.735433 10.614254 10.840254 46 H 7.331028 6.551329 2.673530 8.582155 7.912593 47 H 11.258031 11.134458 4.655150 12.619840 12.511578 48 H 9.762349 8.771812 4.633909 10.984353 10.096435 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756472 8.826321 0.000000 24 C 7.935182 2.536642 9.768461 0.000000 25 C 2.091578 7.702570 5.217701 8.163417 0.000000 26 C 9.018946 3.022462 11.072258 1.401382 9.328777 27 C 8.101142 3.766796 9.714270 1.400870 7.981330 28 C 10.095392 4.404269 12.175056 2.421977 10.203084 29 C 9.282033 4.948108 10.949108 2.422059 8.982878 30 C 10.213332 5.202952 12.118633 2.791746 10.045077 31 C 11.475735 6.616687 13.395649 4.229677 11.164112 32 H 4.769698 4.230426 4.838898 5.697232 5.924827 33 H 3.245655 3.817521 6.102002 4.693257 3.888716 34 H 2.642700 4.445459 5.187963 5.972834 4.134719 35 H 6.321389 4.870231 5.693611 4.863817 6.510942 36 H 5.984396 5.798425 4.302194 6.375509 6.461832 37 H 6.875085 4.677659 5.930531 5.330741 7.535807 38 H 3.770802 5.622412 5.056713 5.623461 3.250873 39 H 4.680237 7.217227 3.372224 7.354264 4.237603 40 H 4.581638 8.524819 2.163075 9.987064 5.829758 41 H 5.641561 9.388894 2.141564 9.781133 5.299651 42 H 1.081186 6.862535 4.882235 8.274456 3.152496 43 H 7.558059 1.079927 9.796975 2.941675 8.488657 44 H 3.135929 8.551842 5.751152 8.775390 1.080509 45 H 9.163364 2.726808 11.317339 2.162018 9.695094 46 H 7.455886 4.031229 8.803513 2.146726 7.219706 47 H 10.969762 5.068014 13.169674 3.406306 11.139775 48 H 9.611308 5.890365 11.100873 3.406729 9.087196 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152683 8.075679 7.531705 8.391817 33 H 5.793259 4.972713 6.892835 6.217068 7.073939 34 H 7.003607 6.440614 8.236069 7.761921 8.569087 35 H 6.184235 4.662854 7.124720 5.846233 6.978728 36 H 7.651231 6.349728 8.708957 7.585314 8.679108 37 H 6.461404 5.534608 7.555058 6.775367 7.690690 38 H 6.962317 5.267852 7.825226 6.357877 7.561291 39 H 8.745061 6.945654 9.631577 8.025278 9.311015 40 H 11.157977 10.231107 12.393770 11.563091 12.578294 41 H 11.162397 9.422334 12.094473 10.502120 11.793594 42 H 9.288465 8.601741 10.444512 9.837310 10.692741 43 H 2.915978 4.304287 4.246653 5.302440 5.276822 44 H 9.947472 8.449314 10.720971 9.341926 10.443041 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399600 3.328943 0.000000 34 H 9.947798 2.561955 1.782522 0.000000 35 H 8.227308 3.061646 4.270105 4.699877 0.000000 36 H 9.963701 2.502274 4.748159 4.521659 1.777465 37 H 9.003290 2.488042 4.909275 4.831443 1.774747 38 H 8.741808 4.038728 2.568321 3.507204 3.450932 39 H 10.468007 4.301449 4.513823 4.670691 3.444677 40 H 13.943333 4.520772 6.127507 4.696194 6.453143 41 H 12.943793 5.786139 6.577151 6.217228 5.484380 42 H 12.001833 4.678397 3.636348 2.534595 6.707233 43 H 6.618871 5.166483 4.632385 5.207299 5.932830 44 H 11.473979 6.864974 4.778355 5.186518 7.124871 45 H 4.587330 6.825714 5.997486 7.007476 6.639655 46 H 4.600625 5.592876 4.469342 5.940849 3.822475 47 H 2.674412 8.950988 7.787403 9.076049 8.139439 48 H 2.673186 8.068168 6.702847 8.301854 6.074593 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801383 0.000000 39 H 3.096288 4.633124 2.389501 0.000000 40 H 4.974716 6.200474 5.988233 4.955803 0.000000 41 H 4.460779 6.230389 4.724366 2.501723 4.297704 42 H 6.205022 6.991420 4.582132 5.346064 4.212800 43 H 6.842646 5.654764 6.600756 8.272186 9.365787 44 H 7.148664 8.296915 3.767893 4.598408 6.605085 45 H 7.950919 6.661149 7.482250 9.248853 11.196936 46 H 5.533730 4.945342 4.346714 5.923823 9.469188 47 H 9.689203 8.460569 8.859431 10.691158 13.301581 48 H 7.840846 7.199096 6.450494 8.003924 11.903144 41 42 43 44 45 41 H 0.000000 42 H 6.127678 0.000000 43 H 10.431290 7.513838 0.000000 44 H 5.502429 4.168940 9.341241 0.000000 45 H 11.600565 9.311147 2.266872 10.393094 0.000000 46 H 8.400489 8.023812 4.774199 7.656064 4.295454 47 H 13.147592 11.272097 4.702547 11.668166 2.461194 48 H 10.446488 10.257064 6.322327 9.331762 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6310077956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000904 -0.000003866 -0.000002122 2 9 0.000000453 -0.000002433 -0.000000129 3 9 -0.000000286 0.000001283 0.000000675 4 8 -0.000000426 0.000001480 0.000000703 5 7 0.000000021 -0.000001197 0.000003066 6 7 0.000000254 -0.000000567 -0.000001592 7 7 -0.000000539 -0.000000265 0.000003604 8 7 -0.000000453 -0.000001678 0.000004848 9 7 -0.000000465 0.000002705 -0.000001216 10 6 0.000000022 0.000000035 0.000000296 11 6 0.000000176 -0.000000497 -0.000001525 12 6 0.000000173 -0.000001205 0.000001436 13 6 -0.000000102 0.000000372 0.000000288 14 6 -0.000000032 0.000001001 -0.000002732 15 6 0.000000184 -0.000000521 -0.000001521 16 6 0.000000160 -0.000000880 0.000000198 17 6 -0.000000432 0.000001932 0.000000711 18 6 0.000000346 -0.000001396 -0.000001759 19 6 0.000000159 -0.000000599 0.000000303 20 6 -0.000000508 0.000002251 0.000000798 21 6 0.000000481 -0.000001759 0.000004195 22 6 0.000000645 -0.000002154 -0.000001839 23 6 -0.000000289 0.000000982 0.000000516 24 6 0.000000216 -0.000000390 -0.000001618 25 6 0.000000048 0.000000751 0.000005904 26 6 0.000000388 -0.000001086 -0.000002019 27 6 -0.000000228 0.000001336 -0.000001109 28 6 0.000000184 -0.000000380 -0.000001874 29 6 -0.000000402 0.000002111 -0.000000920 30 6 -0.000000160 0.000001235 -0.000001441 31 6 -0.000000401 0.000002190 -0.000001147 32 1 0.000000477 -0.000001451 -0.000001964 33 1 0.000000169 -0.000001404 0.000001604 34 1 0.000000465 -0.000002572 0.000001017 35 1 -0.000000265 0.000002019 -0.000002377 36 1 -0.000000154 0.000001500 -0.000002681 37 1 0.000000097 0.000000670 -0.000004018 38 1 -0.000000452 0.000001534 0.000001911 39 1 -0.000000630 0.000002901 0.000000855 40 1 0.000000321 -0.000001597 0.000000098 41 1 -0.000000801 0.000003477 0.000001020 42 1 0.000000421 -0.000003139 0.000003472 43 1 0.000000920 -0.000003660 -0.000002094 44 1 -0.000000603 0.000000989 0.000006193 45 1 0.000000628 -0.000002405 -0.000002452 46 1 -0.000000359 0.000001959 -0.000000753 47 1 0.000000341 -0.000000995 -0.000002248 48 1 -0.000000666 0.000003383 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000080 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -4.27D-11 DEPred=-3.93D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.43935393D-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= 2.06676509D-03 Quartic linear search produced a step of -0.20085. Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.599857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550231 2.613104 2 9 0 -3.555638 -0.925053 1.740161 3 9 0 -6.938569 -0.986898 -1.491866 4 8 0 -0.783427 0.307278 -1.221405 5 7 0 -2.204354 2.004701 0.784777 6 7 0 1.569343 -1.036721 0.238607 7 7 0 -1.995101 2.742738 -0.324948 8 7 0 -3.830419 3.466179 0.764842 9 7 0 8.697226 0.779573 -1.731501 10 6 0 -1.506737 -0.179292 -0.116404 11 6 0 -0.867493 -1.537581 0.291260 12 6 0 -1.388220 0.834172 1.047342 13 6 0 -2.976246 -0.397452 -0.489806 14 6 0 -0.783596 -2.491035 -0.903358 15 6 0 0.498882 -1.349174 0.899716 16 6 0 -3.934663 -0.764742 0.452951 17 6 0 -3.420155 -0.237138 -1.803062 18 6 0 2.669324 -0.932466 1.066500 19 6 0 -5.270033 -0.968939 0.152495 20 6 0 -4.751859 -0.432991 -2.158327 21 6 0 -3.307299 2.438473 1.413061 22 6 0 2.416520 -1.173451 2.389558 23 6 0 -5.651665 -0.795628 -1.169319 24 6 0 3.974133 -0.574151 0.479261 25 6 0 -2.994017 3.608053 -0.292411 26 6 0 5.158277 -0.666250 1.223029 27 6 0 4.034629 -0.132310 -0.848728 28 6 0 6.375586 -0.316934 0.660465 29 6 0 5.247477 0.218017 -1.422695 30 6 0 6.421308 0.127364 -0.666627 31 6 0 7.681997 0.488619 -1.256373 32 1 0 -1.519272 -1.969134 1.058043 33 1 0 -0.343971 1.144544 1.132540 34 1 0 -1.719493 0.407368 1.993874 35 1 0 -0.125531 -2.073275 -1.665983 36 1 0 -1.773746 -2.651108 -1.336019 37 1 0 -0.383477 -3.455178 -0.582685 38 1 0 -1.026871 1.242020 -1.341408 39 1 0 -2.694951 0.040097 -2.559031 40 1 0 -5.980307 -1.249790 0.919850 41 1 0 -5.093318 -0.309558 -3.178866 42 1 0 -3.675428 1.985374 2.323085 43 1 0 3.095859 -1.143156 3.228500 44 1 0 -3.115508 4.364839 -1.053999 45 1 0 5.135490 -1.024492 2.246396 46 1 0 3.117842 -0.065174 -1.422354 47 1 0 7.289726 -0.391409 1.238452 48 1 0 5.291185 0.562119 -2.449914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531037 4.239654 6.295540 0.000000 5 N 4.975623 3.364845 6.045292 2.987481 0.000000 6 N 2.561240 5.341588 8.682257 3.077904 4.877432 7 N 5.885761 4.489169 6.301568 2.864133 1.349064 8 N 7.045248 4.506626 5.880750 4.817468 2.186414 9 N 9.345177 12.848769 15.737088 9.506105 11.255090 10 C 3.802559 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114583 6.351437 2.387200 3.818183 12 C 3.569866 2.876208 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138201 6.363369 2.816328 5.007993 15 C 1.744520 4.162374 7.820907 2.981157 4.309197 16 C 5.225501 1.351396 3.585403 3.725988 3.282360 17 C 6.219732 3.611926 3.610847 2.754460 3.633307 18 C 2.534987 6.261311 9.942827 4.323536 5.697285 19 C 6.536944 2.337041 2.342702 4.862712 4.317488 20 C 7.373947 4.107466 2.352166 4.144186 4.592818 21 C 5.820467 3.388506 5.775628 4.225202 1.341412 22 C 1.715252 6.012495 10.130052 5.046907 5.833392 23 C 7.480777 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642673 11.096971 5.128699 6.702053 25 C 7.009191 4.999582 6.173472 4.079811 2.086778 26 C 4.698377 8.733081 12.401901 6.498219 7.844385 27 C 4.972929 8.058718 11.025199 4.852400 6.794120 28 C 6.073654 10.008234 13.503633 7.428494 8.889365 29 C 6.290337 9.423646 12.245665 6.034922 7.974645 30 C 6.755900 10.316959 13.431638 7.228302 8.946117 31 C 8.189583 11.715892 14.696720 8.467438 10.208073 32 H 2.789336 2.387923 6.069234 3.304451 4.041704 33 H 3.266279 3.868751 7.410754 2.536767 2.078902 34 H 3.217827 2.282793 6.429083 3.350262 2.061184 35 H 4.400577 4.968487 6.901306 2.509483 5.192072 36 H 4.818512 3.951871 5.428561 3.121845 5.134175 37 H 3.891688 4.675441 7.063161 3.837186 5.915727 38 H 5.159571 4.537283 6.319722 0.973349 2.547315 39 H 6.419043 4.489470 4.494647 2.348309 3.909143 40 H 6.954447 2.580191 2.608400 5.832409 4.986759 41 H 8.326224 5.190388 2.590311 4.773605 5.423317 42 H 5.678145 2.970646 5.834067 4.872688 2.128573 43 H 2.451377 6.819467 11.090357 6.079002 6.631217 44 H 7.964987 5.998667 6.591556 4.682994 3.127547 45 H 4.424012 8.706426 12.639577 6.988048 8.073763 46 H 4.904938 7.434798 10.098802 3.924155 6.122220 47 H 6.774502 10.870069 14.500125 8.468462 9.802281 48 H 7.116494 9.901247 12.364635 6.202829 8.290198 6 7 8 9 10 6 N 0.000000 7 N 5.225625 0.000000 8 N 7.050565 2.253753 0.000000 9 N 7.614917 10.961672 13.053409 0.000000 10 C 3.213018 2.969890 4.411979 10.375395 0.000000 11 C 2.488334 4.469043 5.834452 10.047120 1.555562 12 C 3.591862 2.427778 3.601611 10.461414 1.547727 13 C 4.647755 3.294028 4.151073 11.798184 1.531823 14 C 2.992563 5.403210 6.895972 10.063234 2.546838 15 C 1.296372 4.946059 6.476779 8.869482 2.534488 16 C 5.514889 4.082823 4.243682 12.912063 2.561590 17 C 5.450031 3.618737 4.525152 12.160171 2.551340 18 C 1.380664 6.099189 7.854027 6.862616 4.405226 19 C 6.840255 4.972894 4.702949 14.201798 3.854640 20 C 6.787295 4.587619 4.959586 13.510380 3.842477 21 C 6.102291 2.198889 1.322884 12.519938 3.526185 22 C 2.315815 6.493649 7.949222 7.761746 4.760267 23 C 7.360933 5.157854 5.022043 14.446037 4.320756 24 C 2.460670 6.876064 8.793000 5.387731 5.527265 25 C 6.533006 1.321992 1.355537 12.114307 4.072710 26 C 3.739890 8.073924 9.903715 4.831544 6.815689 27 C 2.842163 6.700588 8.798393 4.832249 5.589744 28 C 4.878117 8.966662 10.885099 3.509109 7.921709 29 C 4.226459 7.748174 9.886560 3.508771 6.890838 30 C 5.071104 8.820026 10.876337 2.595985 7.953029 31 C 6.475042 9.979721 12.061796 1.158054 9.283236 32 H 3.328725 4.933640 5.913544 10.941379 2.140798 33 H 3.036083 2.721162 4.204821 9.491005 2.159728 34 H 3.997849 3.302551 3.914442 11.069101 2.200615 35 H 2.752182 5.337382 7.093706 9.272760 2.809999 36 H 4.032610 5.492252 6.787100 11.025754 2.769229 37 H 3.215116 6.409206 7.848722 10.085241 3.494362 38 H 3.798610 2.054949 4.152476 9.742900 1.936758 39 H 5.212535 3.575637 4.906675 11.446105 2.725144 40 H 7.583318 5.776821 5.185210 15.052506 4.715148 41 H 7.523227 5.201952 5.603922 13.908996 4.717967 42 H 6.402010 3.226326 2.155210 13.075787 3.916645 43 H 3.358726 7.324277 8.676918 7.724883 5.770728 44 H 7.266052 2.101914 2.151016 12.363407 4.910840 45 H 4.092526 8.464582 10.136501 5.635981 7.100447 46 H 2.469927 5.935558 8.095222 5.651433 4.806793 47 H 5.842850 9.923462 11.779767 3.488965 8.902717 48 H 4.861742 7.896870 10.098114 3.487767 7.225421 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840428 4.494161 17 C 3.548721 3.660774 1.395492 3.583430 4.888812 18 C 3.670999 4.425499 5.880543 4.269910 2.216366 19 C 4.441280 4.372692 2.449614 4.853836 5.829520 20 C 4.723229 4.816231 2.436807 4.643016 6.145022 21 C 4.797926 2.527923 3.431176 6.002909 5.394146 22 C 3.914102 4.506456 6.162373 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161709 6.512799 24 C 4.940130 5.573232 7.019834 5.312444 3.585361 25 C 5.598244 3.473894 4.010406 6.515988 6.180260 26 C 6.159328 6.718538 8.317242 6.569415 4.720262 27 C 5.225434 5.825501 7.025062 5.364872 4.127871 28 C 7.354487 7.858206 9.422651 7.643699 5.971466 29 C 6.588826 7.107264 8.299319 6.631931 5.513514 30 C 7.537653 8.026580 9.413857 7.669595 6.301485 31 C 8.921572 9.364580 10.722448 8.981605 7.721616 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642582 34 H 2.721695 1.089874 2.897555 4.203640 3.033778 35 H 2.160619 4.172501 3.509751 1.090490 2.738069 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722375 38 H 3.227567 2.450110 2.685732 3.766532 3.750313 39 H 3.735348 3.917145 2.133604 3.577871 4.908520 40 H 5.159343 5.044444 3.426075 5.645404 6.479983 41 H 5.604232 5.735565 3.423561 5.339521 6.999167 42 H 4.942067 2.860788 3.752209 6.229837 5.529020 43 H 4.948849 5.364162 7.159073 5.825735 3.494276 44 H 6.457698 4.456991 4.797617 7.243170 7.037810 45 H 6.334163 6.888480 8.583719 6.863473 4.839121 46 H 4.581195 5.216591 6.173974 4.623351 3.728219 47 H 8.291628 8.766146 10.410431 8.612450 6.866412 48 H 7.060602 7.544486 8.550627 6.972557 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767542 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392123 8.106968 2.428094 0.000000 21 C 3.402349 4.185101 6.870470 4.129383 4.804879 22 C 6.652445 7.247174 1.368381 8.008083 8.521573 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911136 7.745842 1.475048 9.258361 9.117002 25 C 4.534503 4.153210 7.384876 5.130989 4.785571 26 C 9.126022 9.106639 2.508039 10.487484 10.473718 27 C 8.099627 7.516352 2.484433 9.395698 8.888634 28 C 10.322055 10.101083 3.778905 11.674913 11.479507 29 C 9.423140 8.687905 3.763852 10.700846 10.047471 30 C 10.454446 9.913564 4.266656 11.771164 11.286222 31 C 11.808451 11.139272 5.704570 13.109710 12.500546 32 H 2.766010 3.846959 4.314984 3.986053 4.811900 33 H 4.123140 4.470985 3.660366 5.449164 5.722577 34 H 2.941983 4.210031 4.681548 4.229803 5.209819 35 H 4.551003 3.774221 4.071747 5.567075 4.933137 36 H 3.380584 2.959061 5.335420 4.155645 3.803339 37 H 4.574047 4.589828 4.289928 5.531754 5.540669 38 H 3.962584 2.851112 4.918158 5.012435 4.165159 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839241 2.167384 8.869598 3.400585 1.083204 42 H 3.335828 4.693593 7.095680 3.997774 5.204829 43 H 7.568032 8.282266 2.213722 8.915173 9.545098 44 H 5.408744 4.672483 8.125407 5.877652 5.188098 45 H 9.249410 9.498268 2.735433 10.614255 10.840254 46 H 7.331029 6.551329 2.673530 8.582155 7.912593 47 H 11.258033 11.134458 4.655150 12.619841 12.511578 48 H 9.762349 8.771812 4.633909 10.984353 10.096435 21 22 23 24 25 21 C 0.000000 22 C 6.838249 0.000000 23 C 4.756484 8.826323 0.000000 24 C 7.935183 2.536642 9.768462 0.000000 25 C 2.091578 7.702575 5.217707 8.163419 0.000000 26 C 9.018946 3.022461 11.072259 1.401382 9.328779 27 C 8.101143 3.766796 9.714271 1.400870 7.981332 28 C 10.095391 4.404269 12.175057 2.421977 10.203085 29 C 9.282032 4.948108 10.949108 2.422059 8.982879 30 C 10.213330 5.202952 12.118634 2.791746 10.045077 31 C 11.475733 6.616687 13.395649 4.229677 11.164111 32 H 4.769704 4.230426 4.838898 5.697233 5.924830 33 H 3.245652 3.817527 6.102002 4.693261 3.888716 34 H 2.642699 4.445465 5.187963 5.972839 4.134719 35 H 6.321394 4.870228 5.693612 4.863814 6.510945 36 H 5.984401 5.798425 4.302191 6.375508 6.461832 37 H 6.875090 4.677659 5.930527 5.330743 7.535809 38 H 3.770802 5.622416 5.056712 5.623465 3.250873 39 H 4.680244 7.217227 3.372224 7.354264 4.237607 40 H 4.581649 8.524821 2.163075 9.987065 5.829764 41 H 5.641572 9.388894 2.141564 9.781133 5.299657 42 H 1.081186 6.862538 4.882251 8.274457 3.152496 43 H 7.558063 1.079927 9.796977 2.941674 8.488662 44 H 3.135929 8.551847 5.751157 8.775392 1.080509 45 H 9.163365 2.726807 11.317340 2.162018 9.695096 46 H 7.455888 4.031229 8.803513 2.146726 7.219708 47 H 10.969761 5.068014 13.169675 3.406306 11.139776 48 H 9.611307 5.890365 11.100873 3.406729 9.087195 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152683 8.075680 7.531705 8.391817 33 H 5.793263 4.972717 6.892838 6.217070 7.073942 34 H 7.003611 6.440618 8.236072 7.761924 8.569090 35 H 6.184233 4.662851 7.124718 5.846231 6.978726 36 H 7.651231 6.349726 8.708957 7.585312 8.679107 37 H 6.461406 5.534609 7.555060 6.775369 7.690693 38 H 6.962319 5.267855 7.825229 6.357880 7.561294 39 H 8.745061 6.945654 9.631576 8.025277 9.311014 40 H 11.157979 10.231108 12.393772 11.563092 12.578295 41 H 11.162397 9.422334 12.094473 10.502119 11.793594 42 H 9.288465 8.601742 10.444511 9.837309 10.692738 43 H 2.915977 4.304287 4.246652 5.302440 5.276821 44 H 9.947474 8.449316 10.720972 9.341926 10.443041 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399602 3.328944 0.000000 34 H 9.947800 2.561958 1.782522 0.000000 35 H 8.227307 3.061646 4.270105 4.699878 0.000000 36 H 9.963700 2.502275 4.748158 4.521659 1.777465 37 H 9.003293 2.488041 4.909277 4.831444 1.774747 38 H 8.741810 4.038729 2.568321 3.507203 3.450933 39 H 10.468006 4.301448 4.513823 4.670690 3.444676 40 H 13.943334 4.520773 6.127508 4.696193 6.453144 41 H 12.943792 5.786138 6.577152 6.217227 5.484380 42 H 12.001830 4.678405 3.636345 2.534594 6.707240 43 H 6.618870 5.166484 4.632391 5.207306 5.932827 44 H 11.473978 6.864976 4.778354 5.186518 7.124872 45 H 4.587330 6.825714 5.997489 7.007480 6.639653 46 H 4.600625 5.592875 4.469345 5.940852 3.822472 47 H 2.674412 8.950989 7.787406 9.076053 8.139438 48 H 2.673186 8.068167 6.702849 8.301856 6.074592 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801384 0.000000 39 H 3.096282 4.633120 2.389500 0.000000 40 H 4.974715 6.200472 5.988232 4.955803 0.000000 41 H 4.460773 6.230384 4.724366 2.501723 4.297704 42 H 6.205031 6.991427 4.582133 5.346073 4.212816 43 H 6.842646 5.654765 6.600760 8.272187 9.365790 44 H 7.148662 8.296915 3.767892 4.598411 6.605089 45 H 7.950919 6.661151 7.482253 9.248853 11.196938 46 H 5.533728 4.945343 4.346718 5.923823 9.469189 47 H 9.689204 8.460572 8.859433 10.691157 13.301582 48 H 7.840845 7.199099 6.450496 8.003923 11.903145 41 42 43 44 45 41 H 0.000000 42 H 6.127691 0.000000 43 H 10.431291 7.513840 0.000000 44 H 5.502434 4.168940 9.341246 0.000000 45 H 11.600565 9.311146 2.266871 10.393097 0.000000 46 H 8.400488 8.023813 4.774199 7.656066 4.295454 47 H 13.147592 11.272095 4.702546 11.668167 2.461195 48 H 10.446487 10.257063 6.322326 9.331761 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302951562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000709 -0.000002840 -0.000001889 2 9 0.000000533 -0.000002434 -0.000000073 3 9 -0.000000274 0.000001296 0.000000672 4 8 -0.000000293 0.000001370 0.000000696 5 7 0.000000164 -0.000001226 0.000003165 6 7 0.000000048 -0.000000126 -0.000001556 7 7 -0.000000438 0.000000194 0.000003922 8 7 -0.000000257 -0.000001501 0.000005079 9 7 -0.000000506 0.000002738 -0.000001145 10 6 -0.000000042 0.000000022 0.000000235 11 6 0.000000235 -0.000000502 -0.000001562 12 6 0.000000226 -0.000001430 0.000001513 13 6 -0.000000038 0.000000357 0.000000432 14 6 -0.000000047 0.000001045 -0.000002729 15 6 0.000000409 -0.000001327 -0.000001794 16 6 0.000000140 -0.000000857 0.000000124 17 6 -0.000000484 0.000001918 0.000000634 18 6 0.000000362 -0.000001077 -0.000001693 19 6 0.000000088 -0.000000617 0.000000255 20 6 -0.000000484 0.000002280 0.000000795 21 6 0.000000175 -0.000001849 0.000003969 22 6 0.000000694 -0.000002917 -0.000001982 23 6 -0.000000278 0.000000969 0.000000582 24 6 0.000000145 -0.000000254 -0.000001600 25 6 -0.000000154 0.000000382 0.000005466 26 6 0.000000370 -0.000001203 -0.000002028 27 6 -0.000000203 0.000001397 -0.000001061 28 6 0.000000211 -0.000000334 -0.000001878 29 6 -0.000000441 0.000002093 -0.000001022 30 6 -0.000000250 0.000001238 -0.000001312 31 6 -0.000000260 0.000002129 -0.000001301 32 1 0.000000401 -0.000001400 -0.000001907 33 1 0.000000225 -0.000001447 0.000001598 34 1 0.000000472 -0.000002612 0.000001060 35 1 -0.000000273 0.000001996 -0.000002404 36 1 -0.000000143 0.000001470 -0.000002686 37 1 0.000000112 0.000000667 -0.000004022 38 1 -0.000000458 0.000001551 0.000001879 39 1 -0.000000657 0.000002913 0.000000834 40 1 0.000000329 -0.000001597 0.000000095 41 1 -0.000000786 0.000003488 0.000001031 42 1 0.000000441 -0.000003181 0.000003467 43 1 0.000000907 -0.000003744 -0.000002072 44 1 -0.000000603 0.000001022 0.000006232 45 1 0.000000644 -0.000002379 -0.000002462 46 1 -0.000000358 0.000001936 -0.000000769 47 1 0.000000341 -0.000000977 -0.000002231 48 1 -0.000000654 0.000003360 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000052 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 3.27D-11 DEPred=-1.60D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-6.61197820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 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-3.13350 D102 0.02103 -0.00000 0.00000 -0.00000 -0.00000 0.02102 D103 0.00803 0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12441 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 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 0.000018 0.000004 NO Predicted change in Energy=-1.713412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758165 -1.550198 2.613116 2 9 0 -3.555644 -0.925063 1.740156 3 9 0 -6.938558 -0.986892 -1.491889 4 8 0 -0.783418 0.307288 -1.221387 5 7 0 -2.204365 2.004699 0.784791 6 7 0 1.569346 -1.036718 0.238611 7 7 0 -1.995099 2.742749 -0.324923 8 7 0 -3.830456 3.466150 0.764828 9 7 0 8.697229 0.779545 -1.731523 10 6 0 -1.506735 -0.179287 -0.116393 11 6 0 -0.867490 -1.537576 0.291271 12 6 0 -1.388228 0.834173 1.047358 13 6 0 -2.976241 -0.397449 -0.489805 14 6 0 -0.783594 -2.491031 -0.903345 15 6 0 0.498886 -1.349166 0.899724 16 6 0 -3.934663 -0.764746 0.452944 17 6 0 -3.420144 -0.237127 -1.803063 18 6 0 2.669328 -0.932457 1.066503 19 6 0 -5.270031 -0.968942 0.152480 20 6 0 -4.751845 -0.432979 -2.158335 21 6 0 -3.307333 2.438447 1.413051 22 6 0 2.416525 -1.173430 2.389563 23 6 0 -5.651656 -0.795623 -1.169334 24 6 0 3.974136 -0.574149 0.479258 25 6 0 -2.994028 3.608049 -0.292402 26 6 0 5.158282 -0.666252 1.223023 27 6 0 4.034630 -0.132312 -0.848733 28 6 0 6.375591 -0.316944 0.660453 29 6 0 5.247478 0.218007 -1.422705 30 6 0 6.421311 0.127350 -0.666640 31 6 0 7.682001 0.488597 -1.256392 32 1 0 -1.519267 -1.969127 1.058056 33 1 0 -0.343980 1.144548 1.132562 34 1 0 -1.719505 0.407364 1.993886 35 1 0 -0.125536 -2.073270 -1.665975 36 1 0 -1.773746 -2.651110 -1.336001 37 1 0 -0.383469 -3.455172 -0.582673 38 1 0 -1.026864 1.242029 -1.341390 39 1 0 -2.694936 0.040114 -2.559026 40 1 0 -5.980308 -1.249798 0.919830 41 1 0 -5.093299 -0.309539 -3.178876 42 1 0 -3.675477 1.985334 2.323063 43 1 0 3.095864 -1.143127 3.228504 44 1 0 -3.115514 4.364839 -1.053986 45 1 0 5.135497 -1.024492 2.246390 46 1 0 3.117842 -0.065173 -1.422356 47 1 0 7.289733 -0.391422 1.238437 48 1 0 5.291185 0.562105 -2.449925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445424 0.000000 3 F 8.741162 4.679107 0.000000 4 O 4.531020 4.239653 6.295540 0.000000 5 N 4.975605 3.364845 6.045285 2.987482 0.000000 6 N 2.561240 5.341594 8.682255 3.077896 4.877441 7 N 5.885739 4.489175 6.301573 2.864138 1.349065 8 N 7.045236 4.506611 5.880702 4.817458 2.186414 9 N 9.345177 12.848780 15.737077 9.506100 11.255115 10 C 3.802550 2.863736 5.661177 1.407464 2.463456 11 C 2.834409 3.114580 6.351439 2.387200 3.818182 12 C 3.569849 2.876208 6.369476 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826784 14 C 3.953187 4.138189 6.363364 2.816334 5.007992 15 C 1.744521 4.162379 7.820910 2.981150 4.309198 16 C 5.225505 1.351396 3.585403 3.725988 3.282359 17 C 6.219731 3.611927 3.610847 2.754461 3.633303 18 C 2.534987 6.261320 9.942827 4.323524 5.697292 19 C 6.536951 2.337042 2.342702 4.862712 4.317484 20 C 7.373949 4.107466 2.352166 4.144186 4.592812 21 C 5.820457 3.388489 5.775588 4.225193 1.341412 22 C 1.715252 6.012505 10.130057 5.046892 5.833389 23 C 7.480783 3.588196 1.340426 4.991880 4.852239 24 C 3.981017 7.642682 11.096967 5.128689 6.702066 25 C 7.009172 4.999581 6.173456 4.079808 2.086778 26 C 4.698378 8.733093 12.401900 6.498209 7.844400 27 C 4.972929 8.058725 11.025191 4.852392 6.794136 28 C 6.073655 10.008246 13.503628 7.428486 8.889383 29 C 6.290336 9.423654 12.245654 6.034916 7.974665 30 C 6.755900 10.316970 13.431630 7.228295 8.946138 31 C 8.189584 11.715903 14.696710 8.467433 10.208096 32 H 2.789339 2.387919 6.069244 3.304451 4.041699 33 H 3.266255 3.868752 7.410751 2.536767 2.078903 34 H 3.217816 2.282794 6.429082 3.350262 2.061184 35 H 4.400585 4.968475 6.901290 2.509486 5.192073 36 H 4.818517 3.951852 5.428555 3.121859 5.134175 37 H 3.891699 4.675433 7.063163 3.837189 5.915726 38 H 5.159552 4.537283 6.319721 0.973349 2.547316 39 H 6.419038 4.489471 4.494647 2.348310 3.909139 40 H 6.954457 2.580191 2.608400 5.832409 4.986756 41 H 8.326225 5.190388 2.590311 4.773606 5.423310 42 H 5.678142 2.970615 5.834011 4.872676 2.128573 43 H 2.451377 6.819479 11.090363 6.078986 6.631212 44 H 7.964966 5.998667 6.591544 4.682993 3.127548 45 H 4.424013 8.706439 12.639579 6.988038 8.073776 46 H 4.904937 7.434803 10.098791 3.924149 6.122235 47 H 6.774503 10.870082 14.500122 8.468453 9.802300 48 H 7.116494 9.901254 12.364621 6.202825 8.290220 6 7 8 9 10 6 N 0.000000 7 N 5.225629 0.000000 8 N 7.050573 2.253753 0.000000 9 N 7.614917 10.961686 13.053448 0.000000 10 C 3.213019 2.969895 4.411965 10.375398 0.000000 11 C 2.488333 4.469046 5.834440 10.047119 1.555562 12 C 3.591873 2.427778 3.601611 10.461434 1.547728 13 C 4.647754 3.294035 4.151046 11.798181 1.531822 14 C 2.992561 5.403218 6.895953 10.063228 2.546839 15 C 1.296372 4.946057 6.476778 8.869482 2.534487 16 C 5.514891 4.082831 4.243655 12.912065 2.561590 17 C 5.450026 3.618744 4.525116 12.160159 2.551340 18 C 1.380665 6.099187 7.854040 6.862616 4.405225 19 C 6.840255 4.972901 4.702913 14.201797 3.854640 20 C 6.787290 4.587624 4.959541 13.510366 3.842477 21 C 6.102302 2.198889 1.322884 12.519977 3.526172 22 C 2.315815 6.493636 7.949229 7.761746 4.760263 23 C 7.360931 5.157860 5.021998 14.446028 4.320756 24 C 2.460670 6.876066 8.793021 5.387731 5.527265 25 C 6.533010 1.321992 1.355538 12.114331 4.072706 26 C 3.739890 8.073926 9.903742 4.831544 6.815689 27 C 2.842163 6.700595 8.798414 4.832249 5.589745 28 C 4.878116 8.966668 10.885131 3.509109 7.921711 29 C 4.226459 7.748184 9.886588 3.508772 6.890840 30 C 5.071104 8.820036 10.876369 2.595985 7.953031 31 C 6.475042 9.979734 12.061833 1.158054 9.283239 32 H 3.328725 4.933641 5.913527 10.941378 2.140798 33 H 3.036097 2.721157 4.204827 9.491032 2.159728 34 H 3.997862 3.302552 3.914443 11.069125 2.200616 35 H 2.752183 5.337389 7.093688 9.272758 2.809997 36 H 4.032609 5.492266 6.787076 11.025750 2.769232 37 H 3.215108 6.409213 7.848705 10.085226 3.494362 38 H 3.798605 2.054955 4.152468 9.742899 1.936758 39 H 5.212528 3.575643 4.906641 11.446089 2.725145 40 H 7.583320 5.776828 5.185177 15.052509 4.715148 41 H 7.523220 5.201957 5.603873 13.908976 4.717967 42 H 6.402023 3.226325 2.155210 13.075835 3.916628 43 H 3.358726 7.324259 8.676926 7.724883 5.770723 44 H 7.266054 2.101914 2.151016 12.363426 4.910838 45 H 4.092525 8.464582 10.136528 5.635981 7.100448 46 H 2.469929 5.935566 8.095236 5.651434 4.806794 47 H 5.842849 9.923468 11.779803 3.488964 8.902719 48 H 4.861743 7.896883 10.098141 3.487767 7.225423 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059706 0.000000 15 C 1.507546 2.889630 3.861743 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840419 4.494164 17 C 3.548724 3.660773 1.395492 3.583430 4.888811 18 C 3.670999 4.425507 5.880542 4.269909 2.216366 19 C 4.441281 4.372691 2.449614 4.853827 5.829524 20 C 4.723232 4.816229 2.436807 4.643016 6.145022 21 C 4.797915 2.527923 3.431150 6.002892 5.394147 22 C 3.914101 4.506455 6.162372 4.777037 2.434717 23 C 5.056887 5.074128 2.788933 5.161704 6.512801 24 C 4.940129 5.573245 7.019832 5.312441 3.585360 25 C 5.598240 3.473893 4.010399 6.515984 6.180258 26 C 6.159326 6.718551 8.317241 6.569410 4.720262 27 C 5.225434 5.825516 7.025058 5.364869 4.127871 28 C 7.354486 7.858222 9.422650 7.643694 5.971465 29 C 6.588825 7.107282 8.299315 6.631927 5.513514 30 C 7.537651 8.026599 9.413855 7.669589 6.301485 31 C 8.921571 9.364600 10.722446 8.981599 7.721616 32 H 1.094993 2.806382 2.643637 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189942 2.642583 34 H 2.721694 1.089874 2.897556 4.203638 3.033784 35 H 2.160619 4.172504 3.509739 1.090490 2.738072 36 H 2.170086 4.239838 2.690916 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766537 3.750306 39 H 3.735353 3.917144 2.133605 3.577877 4.908518 40 H 5.159342 5.044443 3.426075 5.645393 6.479987 41 H 5.604235 5.735563 3.423560 5.339523 6.999166 42 H 4.942051 2.860787 3.752174 6.229811 5.529022 43 H 4.948849 5.364159 7.159072 5.825738 3.494276 44 H 6.457696 4.456990 4.797613 7.243169 7.037806 45 H 6.334161 6.888491 8.583719 6.863469 4.839120 46 H 4.581196 5.216605 6.173969 4.623349 3.728220 47 H 8.291627 8.766162 10.410431 8.612444 6.866411 48 H 7.060602 7.544506 8.550622 6.972553 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634552 6.767537 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106964 2.428094 0.000000 21 C 3.402322 4.185070 6.870486 4.129349 4.804842 22 C 6.652451 7.247170 1.368380 8.008090 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911139 7.745834 1.475048 9.258363 9.116994 25 C 4.534497 4.153196 7.384878 5.130980 4.785554 26 C 9.126027 9.106631 2.508039 10.487488 10.473711 27 C 8.099628 7.516341 2.484433 9.395696 8.888622 28 C 10.322060 10.101074 3.778905 11.674916 11.479498 29 C 9.423140 8.687893 3.763852 10.700844 10.047457 30 C 10.454449 9.913553 4.266656 11.771164 11.286210 31 C 11.808453 11.139261 5.704570 13.109709 12.500533 32 H 2.766013 3.846967 4.314984 3.986059 4.811910 33 H 4.123140 4.470984 3.660375 5.449163 5.722575 34 H 2.941984 4.210031 4.681561 4.229803 5.209818 35 H 4.550989 3.774210 4.071750 5.567059 4.933124 36 H 3.380570 2.959069 5.335419 4.155631 3.803342 37 H 4.574043 4.589832 4.289923 5.531751 5.540674 38 H 3.962585 2.851111 4.918147 5.012436 4.165158 39 H 3.355098 1.083637 6.547189 3.873187 2.148312 40 H 2.153584 3.872220 8.656698 1.082682 3.413417 41 H 3.839240 2.167384 8.869591 3.400585 1.083204 42 H 3.335785 4.693553 7.095703 3.997722 5.204780 43 H 7.568039 8.282262 2.213722 8.915182 9.545098 44 H 5.408742 4.672473 8.125406 5.877647 5.188085 45 H 9.249417 9.498263 2.735433 10.614262 10.840250 46 H 7.331028 6.551317 2.673530 8.582151 7.912579 47 H 11.258038 11.134450 4.655150 12.619846 12.511570 48 H 9.762349 8.771799 4.633909 10.984348 10.096419 21 22 23 24 25 21 C 0.000000 22 C 6.838259 0.000000 23 C 4.756445 8.826326 0.000000 24 C 7.935207 2.536643 9.768459 0.000000 25 C 2.091578 7.702569 5.217693 8.163428 0.000000 26 C 9.018976 3.022462 11.072257 1.401382 9.328791 27 C 8.101167 3.766795 9.714263 1.400870 7.981343 28 C 10.095425 4.404269 12.175054 2.421977 10.203101 29 C 9.282062 4.948108 10.949099 2.422059 8.982895 30 C 10.213364 5.202952 12.118627 2.791746 10.045095 31 C 11.475770 6.616687 13.395641 4.229677 11.164132 32 H 4.769687 4.230427 4.838906 5.697232 5.924824 33 H 3.245660 3.817521 6.102000 4.693278 3.888716 34 H 2.642701 4.445471 5.187963 5.972857 4.134720 35 H 6.321379 4.870233 5.693596 4.863815 6.510939 36 H 5.984377 5.798426 4.302185 6.375507 6.461831 37 H 6.875074 4.677660 5.930528 5.330734 7.535805 38 H 3.770796 5.622400 5.056712 5.623457 3.250870 39 H 4.680216 7.217220 3.372224 7.354252 4.237593 40 H 4.581618 8.524832 2.163075 9.987071 5.829756 41 H 5.641533 9.388891 2.141564 9.781122 5.299638 42 H 1.081186 6.862558 4.882197 8.274488 3.152496 43 H 7.558074 1.079927 9.796982 2.941675 8.488654 44 H 3.135929 8.551837 5.751147 8.775397 1.080509 45 H 9.163394 2.726809 11.317342 2.162018 9.695106 46 H 7.455905 4.031229 8.803503 2.146726 7.219717 47 H 10.969798 5.068015 13.169673 3.406306 11.139793 48 H 9.611335 5.890364 11.100861 3.406729 9.087213 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805466 6.152683 8.075679 7.531704 8.391816 33 H 5.793279 4.972739 6.892858 6.217095 7.073965 34 H 7.003630 6.440636 8.236094 7.761945 8.569112 35 H 6.184233 4.662851 7.124717 5.846230 6.978725 36 H 7.651228 6.349726 8.708953 7.585311 8.679104 37 H 6.461395 5.534600 7.555047 6.775357 7.690679 38 H 6.962312 5.267850 7.825223 6.357877 7.561290 39 H 8.745050 6.945639 9.631563 8.025261 9.310999 40 H 11.157986 10.231109 12.393779 11.563093 12.578298 41 H 11.162387 9.422318 12.094459 10.502100 11.793577 42 H 9.288504 8.601771 10.444555 9.837344 10.692780 43 H 2.915979 4.304287 4.246654 5.302440 5.276822 44 H 9.947480 8.449323 10.720983 9.341938 10.443055 45 H 1.084498 3.404068 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399628 3.328937 0.000000 34 H 9.947824 2.561949 1.782523 0.000000 35 H 8.227305 3.061646 4.270114 4.699879 0.000000 36 H 9.963697 2.502273 4.748163 4.521654 1.777465 37 H 9.003278 2.488043 4.909279 4.831442 1.774747 38 H 8.741808 4.038728 2.568320 3.507204 3.450936 39 H 10.467990 4.301457 4.513822 4.670690 3.444670 40 H 13.943337 4.520777 6.127507 4.696194 6.453128 41 H 12.943773 5.786149 6.577149 6.217227 5.484368 42 H 12.001875 4.678381 3.636356 2.534595 6.707218 43 H 6.618871 5.166484 4.632382 5.207310 5.932833 44 H 11.473994 6.864973 4.778354 5.186519 7.124868 45 H 4.587330 6.825713 5.997502 7.007497 6.639653 46 H 4.600625 5.592876 4.469367 5.940869 3.822473 47 H 2.674412 8.950987 7.787425 9.076074 8.139436 48 H 2.673187 8.068168 6.702875 8.301878 6.074590 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964139 4.801386 0.000000 39 H 3.096300 4.633129 2.389499 0.000000 40 H 4.974697 6.200467 5.988233 4.955803 0.000000 41 H 4.460782 6.230391 4.724364 2.501723 4.297704 42 H 6.204993 6.991404 4.582124 5.346039 4.212766 43 H 6.842647 5.654767 6.600741 8.272178 9.365803 44 H 7.148665 8.296914 3.767891 4.598399 6.605085 45 H 7.950915 6.661140 7.482244 9.248843 11.196949 46 H 5.533729 4.945335 4.346713 5.923807 9.469187 47 H 9.689199 8.460558 8.859427 10.691144 13.301591 48 H 7.840844 7.199087 6.450495 8.003906 11.903143 41 42 43 44 45 41 H 0.000000 42 H 6.127642 0.000000 43 H 10.431289 7.513864 0.000000 44 H 5.502418 4.168940 9.341233 0.000000 45 H 11.600558 9.311187 2.266875 10.393102 0.000000 46 H 8.400471 8.023834 4.774198 7.656071 4.295454 47 H 13.147579 11.272143 4.702548 11.668178 2.461194 48 H 10.446466 10.257096 6.322326 9.331775 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894092 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6311808115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2994. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2419 917. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000875 -0.000003731 -0.000002066 2 9 0.000000402 -0.000002398 -0.000000202 3 9 -0.000000324 0.000001270 0.000000668 4 8 -0.000000528 0.000001495 0.000000716 5 7 -0.000000269 -0.000001038 0.000002813 6 7 0.000000471 -0.000000525 -0.000001650 7 7 -0.000000033 0.000000109 0.000003951 8 7 0.000000077 -0.000000951 0.000005498 9 7 -0.000000370 0.000002776 -0.000001240 10 6 0.000000143 -0.000000045 0.000000337 11 6 0.000000056 -0.000000480 -0.000001586 12 6 0.000000137 -0.000001175 0.000001438 13 6 -0.000000198 0.000000389 0.000000275 14 6 -0.000000052 0.000000959 -0.000002803 15 6 0.000000112 -0.000000560 -0.000001440 16 6 0.000000236 -0.000000918 0.000000284 17 6 -0.000000431 0.000001984 0.000000765 18 6 0.000000251 -0.000001230 -0.000001795 19 6 0.000000167 -0.000000587 0.000000294 20 6 -0.000000527 0.000002248 0.000000829 21 6 0.000000346 -0.000002239 0.000004117 22 6 0.000000747 -0.000002342 -0.000001843 23 6 -0.000000220 0.000000982 0.000000476 24 6 0.000000186 -0.000000354 -0.000001620 25 6 -0.000000552 -0.000000128 0.000005229 26 6 0.000000277 -0.000001154 -0.000002001 27 6 -0.000000319 0.000001268 -0.000000963 28 6 0.000000232 -0.000000326 -0.000001877 29 6 -0.000000265 0.000002128 -0.000000897 30 6 -0.000000006 0.000001334 -0.000001537 31 6 -0.000000653 0.000002028 -0.000001081 32 1 0.000000481 -0.000001472 -0.000001990 33 1 0.000000147 -0.000001386 0.000001617 34 1 0.000000458 -0.000002600 0.000000991 35 1 -0.000000255 0.000002035 -0.000002374 36 1 -0.000000124 0.000001497 -0.000002667 37 1 0.000000115 0.000000670 -0.000004007 38 1 -0.000000373 0.000001541 0.000001890 39 1 -0.000000624 0.000002869 0.000000860 40 1 0.000000324 -0.000001602 0.000000103 41 1 -0.000000801 0.000003468 0.000001028 42 1 0.000000398 -0.000003101 0.000003457 43 1 0.000000900 -0.000003689 -0.000002134 44 1 -0.000000563 0.000001035 0.000006203 45 1 0.000000628 -0.000002376 -0.000002506 46 1 -0.000000366 0.000001935 -0.000000759 47 1 0.000000353 -0.000000970 -0.000002256 48 1 -0.000000666 0.000003356 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000076 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -3.50D-11 DEPred=-1.71D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.25460219D-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= 2.06676508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11463 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 -0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00002 0.00002 0.00622 D2 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00611 -0.00000 0.00000 -0.00001 -0.00001 -0.00612 D4 3.12663 -0.00000 0.00000 -0.00001 -0.00001 3.12663 D5 -2.90048 -0.00000 0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 0.00000 0.00000 -0.00000 -0.00000 -0.82161 D7 1.30043 0.00000 0.00000 -0.00000 -0.00000 1.30043 D8 3.02895 0.00000 0.00000 0.00002 0.00002 3.02897 D9 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01984 0.00000 0.00000 0.00002 0.00002 -1.01982 D11 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0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.288836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550223 2.613106 2 9 0 -3.555642 -0.925056 1.740159 3 9 0 -6.938567 -0.986908 -1.491874 4 8 0 -0.783428 0.307281 -1.221403 5 7 0 -2.204361 2.004700 0.784777 6 7 0 1.569345 -1.036723 0.238606 7 7 0 -1.995112 2.742734 -0.324950 8 7 0 -3.830415 3.466191 0.764856 9 7 0 8.697229 0.779563 -1.731504 10 6 0 -1.506738 -0.179291 -0.116403 11 6 0 -0.867492 -1.537580 0.291260 12 6 0 -1.388226 0.834173 1.047343 13 6 0 -2.976247 -0.397454 -0.489807 14 6 0 -0.783593 -2.491033 -0.903358 15 6 0 0.498883 -1.349171 0.899716 16 6 0 -3.934665 -0.764745 0.452948 17 6 0 -3.420154 -0.237141 -1.803064 18 6 0 2.669324 -0.932463 1.066500 19 6 0 -5.270034 -0.968945 0.152489 20 6 0 -4.751856 -0.432998 -2.158332 21 6 0 -3.307295 2.438482 1.413072 22 6 0 2.416520 -1.173439 2.389560 23 6 0 -5.651664 -0.795635 -1.169325 24 6 0 3.974134 -0.574151 0.479260 25 6 0 -2.994022 3.608057 -0.292405 26 6 0 5.158278 -0.666256 1.223027 27 6 0 4.034630 -0.132306 -0.848727 28 6 0 6.375588 -0.316942 0.660463 29 6 0 5.247478 0.218018 -1.422695 30 6 0 6.421310 0.127359 -0.666628 31 6 0 7.682000 0.488612 -1.256375 32 1 0 -1.519270 -1.969133 1.058043 33 1 0 -0.343977 1.144546 1.132543 34 1 0 -1.719500 0.407367 1.993874 35 1 0 -0.125528 -2.073272 -1.665982 36 1 0 -1.773743 -2.651106 -1.336020 37 1 0 -0.383475 -3.455176 -0.582685 38 1 0 -1.026877 1.242021 -1.341408 39 1 0 -2.694948 0.040094 -2.559032 40 1 0 -5.980309 -1.249797 0.919843 41 1 0 -5.093314 -0.309566 -3.178872 42 1 0 -3.675419 1.985388 2.323101 43 1 0 3.095857 -1.143136 3.228502 44 1 0 -3.115515 4.364842 -1.053994 45 1 0 5.135491 -1.024502 2.246392 46 1 0 3.117842 -0.065166 -1.422353 47 1 0 7.289728 -0.391422 1.238448 48 1 0 5.291187 0.562122 -2.449913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445421 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531035 4.239655 6.295539 0.000000 5 N 4.975621 3.364846 6.045293 2.987481 0.000000 6 N 2.561240 5.341593 8.682258 3.077907 4.877439 7 N 5.885760 4.489166 6.301562 2.864130 1.349064 8 N 7.045245 4.506636 5.880777 4.817476 2.186413 9 N 9.345177 12.848775 15.737088 9.506109 11.255101 10 C 3.802558 2.863738 5.661177 1.407464 2.463457 11 C 2.834410 3.114585 6.351437 2.387201 3.818184 12 C 3.569865 2.876208 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953182 4.138202 6.363367 2.816329 5.007993 15 C 1.744520 4.162378 7.820907 2.981157 4.309198 16 C 5.225503 1.351396 3.585403 3.725988 3.282361 17 C 6.219732 3.611927 3.610847 2.754460 3.633309 18 C 2.534987 6.261316 9.942828 4.323536 5.697290 19 C 6.536946 2.337041 2.342702 4.862712 4.317488 20 C 7.373948 4.107466 2.352166 4.144185 4.592820 21 C 5.820463 3.388517 5.775651 4.225208 1.341412 22 C 1.715253 6.012498 10.130053 5.046905 5.833390 23 C 7.480778 3.588196 1.340426 4.991879 4.852246 24 C 3.981017 7.642678 11.096971 5.128701 6.702060 25 C 7.009189 4.999585 6.173481 4.079815 2.086777 26 C 4.698377 8.733087 12.401902 6.498222 7.844395 27 C 4.972929 8.058722 11.025200 4.852402 6.794125 28 C 6.073654 10.008240 13.503634 7.428498 8.889375 29 C 6.290336 9.423650 12.245666 6.034925 7.974652 30 C 6.755900 10.316965 13.431639 7.228305 8.946127 31 C 8.189583 11.715898 14.696720 8.467442 10.208083 32 H 2.789337 2.387926 6.069235 3.304451 4.041705 33 H 3.266276 3.868752 7.410754 2.536768 2.078902 34 H 3.217828 2.282792 6.429082 3.350262 2.061183 35 H 4.400577 4.968488 6.901304 2.509484 5.192073 36 H 4.818514 3.951871 5.428558 3.121845 5.134174 37 H 3.891691 4.675442 7.063158 3.837187 5.915728 38 H 5.159571 4.537282 6.319719 0.973349 2.547315 39 H 6.419041 4.489470 4.494648 2.348308 3.909145 40 H 6.954450 2.580190 2.608400 5.832409 4.986760 41 H 8.326224 5.190388 2.590311 4.773604 5.423319 42 H 5.678141 2.970665 5.834099 4.872696 2.128573 43 H 2.451378 6.819470 11.090357 6.078998 6.631212 44 H 7.964985 5.998668 6.591563 4.682997 3.127547 45 H 4.424011 8.706432 12.639577 6.988051 8.073773 46 H 4.904938 7.434802 10.098802 3.924157 6.122223 47 H 6.774502 10.870075 14.500126 8.468465 9.802293 48 H 7.116494 9.901252 12.364636 6.202832 8.290205 6 7 8 9 10 6 N 0.000000 7 N 5.225633 0.000000 8 N 7.050573 2.253753 0.000000 9 N 7.614917 10.961687 13.053415 0.000000 10 C 3.213022 2.969887 4.411987 10.375398 0.000000 11 C 2.488334 4.469041 5.834460 10.047120 1.555562 12 C 3.591870 2.427778 3.601612 10.461423 1.547727 13 C 4.647758 3.294023 4.151089 11.798187 1.531823 14 C 2.992560 5.403207 6.895983 10.063231 2.546839 15 C 1.296372 4.946060 6.476783 8.869482 2.534489 16 C 5.514892 4.082818 4.243699 12.912066 2.561591 17 C 5.450032 3.618732 4.525174 12.160172 2.551339 18 C 1.380664 6.099195 7.854028 6.862616 4.405227 19 C 6.840257 4.972889 4.702970 14.201801 3.854641 20 C 6.787295 4.587614 4.959613 13.510380 3.842477 21 C 6.102298 2.198889 1.322885 12.519943 3.526193 22 C 2.315815 6.493649 7.949215 7.761745 4.760266 23 C 7.360935 5.157848 5.022068 14.446038 4.320756 24 C 2.460670 6.876073 8.793003 5.387731 5.527268 25 C 6.533014 1.321992 1.355537 12.114319 4.072713 26 C 3.739890 8.073936 9.903719 4.831544 6.815692 27 C 2.842163 6.700596 8.798395 4.832249 5.589746 28 C 4.878116 8.966676 10.885104 3.509109 7.921712 29 C 4.226460 7.748184 9.886564 3.508771 6.890841 30 C 5.071104 8.820039 10.876342 2.595985 7.953033 31 C 6.475042 9.979735 12.061801 1.158054 9.283240 32 H 3.328725 4.933639 5.913552 10.941378 2.140798 33 H 3.036092 2.721165 4.204816 9.491016 2.159728 34 H 3.997857 3.302551 3.914441 11.069111 2.200614 35 H 2.752178 5.337380 7.093716 9.272756 2.810000 36 H 4.032607 5.492247 6.787113 11.025750 2.769229 37 H 3.215111 6.409204 7.848732 10.085236 3.494362 38 H 3.798616 2.054946 4.152482 9.742908 1.936758 39 H 5.212534 3.575633 4.906695 11.446105 2.725143 40 H 7.583321 5.776816 5.185230 15.052510 4.715148 41 H 7.523226 5.201948 5.603949 13.908995 4.717967 42 H 6.402017 3.226326 2.155210 13.075789 3.916656 43 H 3.358726 7.324273 8.676906 7.724881 5.770725 44 H 7.266060 2.101913 2.151016 12.363420 4.910843 45 H 4.092524 8.464595 10.136505 5.635981 7.100450 46 H 2.469929 5.935562 8.095223 5.651433 4.806794 47 H 5.842849 9.923478 11.779773 3.488965 8.902721 48 H 4.861743 7.896879 10.098118 3.487766 7.225424 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889630 3.861743 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840428 4.494163 17 C 3.548720 3.660775 1.395492 3.583427 4.888812 18 C 3.670999 4.425504 5.880544 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723228 4.816231 2.436807 4.643014 6.145021 21 C 4.797934 2.527923 3.431192 6.002919 5.394149 22 C 3.914102 4.506455 6.162372 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573239 7.019836 5.312442 3.585361 25 C 5.598247 3.473894 4.010412 6.515992 6.180262 26 C 6.159327 6.718547 8.317244 6.569411 4.720262 27 C 5.225435 5.825506 7.025063 5.364872 4.127871 28 C 7.354487 7.858215 9.422654 7.643695 5.971466 29 C 6.588826 7.107271 8.299321 6.631929 5.513514 30 C 7.537653 8.026589 9.413860 7.669592 6.301486 31 C 8.921572 9.364589 10.722451 8.981602 7.721616 32 H 1.094993 2.806388 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642583 34 H 2.721696 1.089874 2.897554 4.203641 3.033781 35 H 2.160619 4.172502 3.509750 1.090490 2.738068 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766533 3.750314 39 H 3.735346 3.917145 2.133604 3.577868 4.908518 40 H 5.159344 5.044444 3.426075 5.645404 6.479984 41 H 5.604231 5.735565 3.423561 5.339518 6.999166 42 H 4.942078 2.860788 3.752230 6.229850 5.529023 43 H 4.948850 5.364159 7.159072 5.825738 3.494277 44 H 6.457701 4.456991 4.797621 7.243174 7.037812 45 H 6.334161 6.888488 8.583721 6.863468 4.839120 46 H 4.581197 5.216594 6.173976 4.623352 3.728220 47 H 8.291628 8.766156 10.410434 8.612445 6.866412 48 H 7.060603 7.544492 8.550629 6.972556 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767542 0.000000 19 C 1.383902 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402366 4.185120 6.870471 4.129403 4.804901 22 C 6.652446 7.247173 1.368380 8.008084 8.521572 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911139 7.745842 1.475048 9.258363 9.117001 25 C 4.534508 4.153219 7.384879 5.130995 4.785581 26 C 9.126026 9.106639 2.508039 10.487487 10.473718 27 C 8.099629 7.516352 2.484433 9.395699 8.888634 28 C 10.322059 10.101084 3.778905 11.674915 11.479507 29 C 9.423143 8.687905 3.763852 10.700848 10.047471 30 C 10.454450 9.913564 4.266656 11.771166 11.286222 31 C 11.808454 11.139273 5.704570 13.109712 12.500547 32 H 2.766012 3.846959 4.314984 3.986055 4.811901 33 H 4.123140 4.470986 3.660371 5.449164 5.722578 34 H 2.941982 4.210030 4.681554 4.229802 5.209818 35 H 4.551003 3.774219 4.071744 5.567074 4.933135 36 H 3.380583 2.959058 5.335418 4.155644 3.803335 37 H 4.574047 4.589825 4.289927 5.531753 5.540666 38 H 3.962582 2.851110 4.918161 5.012433 4.165156 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839241 2.167384 8.869596 3.400585 1.083204 42 H 3.335853 4.693616 7.095680 3.997804 5.204857 43 H 7.568033 8.282263 2.213721 8.915174 9.545097 44 H 5.408747 4.672490 8.125411 5.877656 5.188106 45 H 9.249413 9.498268 2.735433 10.614258 10.840254 46 H 7.331031 6.551329 2.673530 8.582157 7.912592 47 H 11.258037 11.134459 4.655150 12.619844 12.511578 48 H 9.762352 8.771813 4.633909 10.984355 10.096435 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756506 8.826323 0.000000 24 C 7.935186 2.536642 9.768463 0.000000 25 C 2.091578 7.702571 5.217716 8.163426 0.000000 26 C 9.018950 3.022461 11.072260 1.401382 9.328788 27 C 8.101145 3.766794 9.714271 1.400870 7.981338 28 C 10.095395 4.404269 12.175058 2.421977 10.203095 29 C 9.282036 4.948107 10.949109 2.422059 8.982886 30 C 10.213335 5.202951 12.118635 2.791746 10.045087 31 C 11.475738 6.616686 13.395650 4.229677 11.164122 32 H 4.769712 4.230427 4.838899 5.697232 5.924834 33 H 3.245647 3.817524 6.102003 4.693269 3.888715 34 H 2.642698 4.445467 5.187962 5.972847 4.134718 35 H 6.321403 4.870228 5.693610 4.863811 6.510950 36 H 5.984413 5.798427 4.302188 6.375506 6.461837 37 H 6.875099 4.677663 5.930524 5.330740 7.535813 38 H 3.770807 5.622414 5.056710 5.623470 3.250876 39 H 4.680261 7.217224 3.372224 7.354262 4.237617 40 H 4.581667 8.524824 2.163075 9.987068 5.829768 41 H 5.641593 9.388893 2.141564 9.781132 5.299669 42 H 1.081186 6.862530 4.882281 8.274458 3.152496 43 H 7.558051 1.079927 9.796977 2.941673 8.488654 44 H 3.135930 8.551843 5.751163 8.775399 1.080509 45 H 9.163369 2.726808 11.317341 2.162018 9.695106 46 H 7.455889 4.031228 8.803513 2.146726 7.219711 47 H 10.969766 5.068015 13.169677 3.406306 11.139787 48 H 9.611310 5.890363 11.100873 3.406729 9.087202 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805466 6.152684 8.075679 7.531705 8.391817 33 H 5.793272 4.972724 6.892848 6.217079 7.073952 34 H 7.003621 6.440624 8.236082 7.761932 8.569099 35 H 6.184228 4.662849 7.124713 5.846229 6.978723 36 H 7.651227 6.349725 8.708953 7.585311 8.679104 37 H 6.461401 5.534608 7.555055 6.775367 7.690689 38 H 6.962326 5.267861 7.825237 6.357886 7.561301 39 H 8.745060 6.945652 9.631575 8.025276 9.311013 40 H 11.157982 10.231110 12.393775 11.563095 12.578298 41 H 11.162396 9.422332 12.094472 10.502118 11.793593 42 H 9.288466 8.601743 10.444512 9.837311 10.692740 43 H 2.915977 4.304285 4.246652 5.302437 5.276820 44 H 9.947483 8.449322 10.720984 9.341935 10.443052 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399612 3.328943 0.000000 34 H 9.947810 2.561958 1.782522 0.000000 35 H 8.227303 3.061646 4.270107 4.699879 0.000000 36 H 9.963697 2.502275 4.748159 4.521658 1.777465 37 H 9.003288 2.488040 4.909278 4.831445 1.774747 38 H 8.741818 4.038729 2.568324 3.507204 3.450934 39 H 10.468005 4.301446 4.513824 4.670689 3.444673 40 H 13.943338 4.520775 6.127508 4.696192 6.453143 41 H 12.943791 5.786138 6.577153 6.217227 5.484377 42 H 12.001831 4.678417 3.636337 2.534592 6.707252 43 H 6.618869 5.166485 4.632385 5.207306 5.932828 44 H 11.473990 6.864979 4.778355 5.186517 7.124876 45 H 4.587330 6.825712 5.997499 7.007490 6.639647 46 H 4.600625 5.592877 4.469350 5.940856 3.822472 47 H 2.674412 8.950988 7.787417 9.076064 8.139432 48 H 2.673186 8.068168 6.702857 8.301863 6.074590 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096277 4.633117 2.389498 0.000000 40 H 4.974714 6.200471 5.988230 4.955803 0.000000 41 H 4.460769 6.230380 4.724364 2.501724 4.297704 42 H 6.205047 6.991439 4.582139 5.346093 4.212845 43 H 6.842649 5.654770 6.600756 8.272183 9.365793 44 H 7.148666 8.296919 3.767894 4.598420 6.605092 45 H 7.950914 6.661144 7.482260 9.248851 11.196941 46 H 5.533728 4.945344 4.346721 5.923821 9.469191 47 H 9.689199 8.460565 8.859442 10.691156 13.301586 48 H 7.840844 7.199098 6.450502 8.003923 11.903148 41 42 43 44 45 41 H 0.000000 42 H 6.127719 0.000000 43 H 10.431289 7.513827 0.000000 44 H 5.502444 4.168940 9.341238 0.000000 45 H 11.600563 9.311147 2.266874 10.393107 0.000000 46 H 8.400487 8.023814 4.774196 7.656070 4.295453 47 H 13.147591 11.272096 4.702546 11.668180 2.461195 48 H 10.446486 10.257065 6.322323 9.331769 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6295169984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 461. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000742 -0.000002254 -0.000001914 2 9 0.000000556 -0.000002419 -0.000000174 3 9 -0.000000403 0.000001277 0.000000613 4 8 -0.000000152 0.000001338 0.000000705 5 7 0.000000261 -0.000001273 0.000003531 6 7 -0.000000334 0.000000277 -0.000001662 7 7 -0.000000473 0.000000273 0.000004152 8 7 -0.000000348 -0.000001638 0.000005022 9 7 -0.000000565 0.000002734 -0.000001117 10 6 -0.000000324 -0.000000020 0.000000280 11 6 0.000000289 -0.000000392 -0.000001489 12 6 0.000000275 -0.000001659 0.000001509 13 6 -0.000000188 0.000000299 0.000000511 14 6 -0.000000066 0.000001128 -0.000002708 15 6 0.000000452 -0.000001882 -0.000001867 16 6 0.000000327 -0.000000751 -0.000000064 17 6 -0.000000267 0.000001882 0.000000892 18 6 0.000000458 -0.000000967 -0.000001456 19 6 0.000000162 -0.000000638 0.000000343 20 6 -0.000000474 0.000002313 0.000000646 21 6 0.000000221 -0.000001884 0.000003699 22 6 0.000000611 -0.000003430 -0.000001958 23 6 -0.000000278 0.000000930 0.000000758 24 6 0.000000099 -0.000000192 -0.000001675 25 6 -0.000000206 0.000000591 0.000005287 26 6 0.000000563 -0.000001135 -0.000001933 27 6 -0.000000094 0.000001383 -0.000001256 28 6 0.000000273 -0.000000261 -0.000002153 29 6 -0.000000305 0.000002098 -0.000000983 30 6 -0.000000255 0.000001224 -0.000001197 31 6 -0.000000379 0.000002066 -0.000001260 32 1 0.000000407 -0.000001385 -0.000001908 33 1 0.000000230 -0.000001472 0.000001580 34 1 0.000000531 -0.000002551 0.000001015 35 1 -0.000000283 0.000001957 -0.000002437 36 1 -0.000000115 0.000001451 -0.000002688 37 1 0.000000127 0.000000639 -0.000004034 38 1 -0.000000436 0.000001540 0.000001843 39 1 -0.000000731 0.000002926 0.000000792 40 1 0.000000304 -0.000001601 0.000000080 41 1 -0.000000804 0.000003498 0.000000978 42 1 0.000000478 -0.000003174 0.000003426 43 1 0.000000911 -0.000003800 -0.000002060 44 1 -0.000000620 0.000001033 0.000006253 45 1 0.000000636 -0.000002392 -0.000002410 46 1 -0.000000401 0.000001952 -0.000000777 47 1 0.000000275 -0.000000990 -0.000002216 48 1 -0.000000689 0.000003350 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000119 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 4.32D-11 DEPred=-3.29D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27952 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.21360181D-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: 0.34328 0.65672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89272 0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 0.00000 -0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.642858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758164 -1.550207 2.613112 2 9 0 -3.555644 -0.925064 1.740155 3 9 0 -6.938560 -0.986901 -1.491887 4 8 0 -0.783422 0.307289 -1.221391 5 7 0 -2.204367 2.004700 0.784790 6 7 0 1.569346 -1.036718 0.238609 7 7 0 -1.995106 2.742745 -0.324928 8 7 0 -3.830443 3.466166 0.764843 9 7 0 8.697231 0.779545 -1.731519 10 6 0 -1.506737 -0.179286 -0.116396 11 6 0 -0.867490 -1.537575 0.291266 12 6 0 -1.388230 0.834174 1.047355 13 6 0 -2.976243 -0.397450 -0.489806 14 6 0 -0.783592 -2.491028 -0.903352 15 6 0 0.498885 -1.349166 0.899721 16 6 0 -3.934664 -0.764748 0.452944 17 6 0 -3.420147 -0.237129 -1.803063 18 6 0 2.669327 -0.932459 1.066502 19 6 0 -5.270032 -0.968947 0.152481 20 6 0 -4.751848 -0.432984 -2.158335 21 6 0 -3.307323 2.438459 1.413062 22 6 0 2.416524 -1.173433 2.389561 23 6 0 -5.651658 -0.795629 -1.169333 24 6 0 3.974136 -0.574150 0.479258 25 6 0 -2.994028 3.608053 -0.292399 26 6 0 5.158281 -0.666244 1.223027 27 6 0 4.034633 -0.132322 -0.848735 28 6 0 6.375590 -0.316935 0.660459 29 6 0 5.247481 0.217997 -1.422706 30 6 0 6.421312 0.127349 -0.666637 31 6 0 7.682002 0.488597 -1.256388 32 1 0 -1.519268 -1.969129 1.058050 33 1 0 -0.343982 1.144549 1.132559 34 1 0 -1.719506 0.407364 1.993883 35 1 0 -0.125531 -2.073265 -1.665979 36 1 0 -1.773744 -2.651105 -1.336011 37 1 0 -0.383469 -3.455170 -0.582681 38 1 0 -1.026869 1.242031 -1.341392 39 1 0 -2.694940 0.040112 -2.559027 40 1 0 -5.980308 -1.249804 0.919831 41 1 0 -5.093303 -0.309547 -3.178875 42 1 0 -3.675460 1.985352 2.323079 43 1 0 3.095862 -1.143131 3.228503 44 1 0 -3.115516 4.364843 -1.053983 45 1 0 5.135493 -1.024477 2.246397 46 1 0 3.117845 -0.065190 -1.422362 47 1 0 7.289730 -0.391406 1.238446 48 1 0 5.291190 0.562088 -2.449929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445424 0.000000 3 F 8.741161 4.679107 0.000000 4 O 4.531025 4.239654 6.295540 0.000000 5 N 4.975612 3.364847 6.045289 2.987481 0.000000 6 N 2.561240 5.341595 8.682256 3.077901 4.877443 7 N 5.885747 4.489173 6.301571 2.864135 1.349064 8 N 7.045240 4.506623 5.880733 4.817464 2.186414 9 N 9.345177 12.848780 15.737081 9.506105 11.255116 10 C 3.802553 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351438 2.387200 3.818183 12 C 3.569856 2.876209 6.369477 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826785 14 C 3.953185 4.138194 6.363364 2.816332 5.007993 15 C 1.744520 4.162379 7.820909 2.981152 4.309199 16 C 5.225505 1.351396 3.585403 3.725988 3.282361 17 C 6.219731 3.611926 3.610848 2.754460 3.633305 18 C 2.534987 6.261320 9.942827 4.323529 5.697294 19 C 6.536950 2.337041 2.342702 4.862712 4.317487 20 C 7.373949 4.107466 2.352166 4.144186 4.592815 21 C 5.820461 3.388502 5.775613 4.225198 1.341412 22 C 1.715252 6.012504 10.130056 5.046897 5.833391 23 C 7.480782 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642682 11.096969 5.128694 6.702068 25 C 7.009179 4.999584 6.173468 4.079810 2.086778 26 C 4.698378 8.733092 12.401901 6.498214 7.844397 27 C 4.972929 8.058728 11.025194 4.852400 6.794143 28 C 6.073655 10.008245 13.503630 7.428490 8.889381 29 C 6.290337 9.423656 12.245659 6.034923 7.974671 30 C 6.755901 10.316970 13.431633 7.228300 8.946140 31 C 8.189583 11.715903 14.696714 8.467438 10.208098 32 H 2.789338 2.387921 6.069240 3.304451 4.041702 33 H 3.266262 3.868752 7.410753 2.536768 2.078902 34 H 3.217822 2.282793 6.429082 3.350262 2.061184 35 H 4.400582 4.968479 6.901294 2.509485 5.192073 36 H 4.818516 3.951858 5.428554 3.121853 5.134175 37 H 3.891696 4.675436 7.063160 3.837188 5.915727 38 H 5.159558 4.537284 6.319722 0.973349 2.547315 39 H 6.419039 4.489471 4.494647 2.348309 3.909140 40 H 6.954455 2.580191 2.608400 5.832409 4.986759 41 H 8.326225 5.190388 2.590311 4.773605 5.423314 42 H 5.678144 2.970636 5.834045 4.872683 2.128573 43 H 2.451377 6.819477 11.090362 6.078990 6.631214 44 H 7.964973 5.998670 6.591555 4.682994 3.127547 45 H 4.424012 8.706436 12.639579 6.988041 8.073770 46 H 4.904938 7.434807 10.098796 3.924158 6.122247 47 H 6.774502 10.870080 14.500123 8.468457 9.802296 48 H 7.116494 9.901257 12.364627 6.202833 8.290229 6 7 8 9 10 6 N 0.000000 7 N 5.225633 0.000000 8 N 7.050575 2.253753 0.000000 9 N 7.614916 10.961693 13.053443 0.000000 10 C 3.213021 2.969892 4.411974 10.375400 0.000000 11 C 2.488333 4.469044 5.834449 10.047119 1.555562 12 C 3.591874 2.427778 3.601611 10.461436 1.547728 13 C 4.647756 3.294032 4.151063 11.798185 1.531822 14 C 2.992559 5.403214 6.895965 10.063225 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534488 16 C 5.514892 4.082828 4.243674 12.912067 2.561590 17 C 5.450029 3.618740 4.525138 12.160164 2.551339 18 C 1.380665 6.099191 7.854038 6.862616 4.405227 19 C 6.840256 4.972899 4.702938 14.201799 3.854640 20 C 6.787292 4.587622 4.959569 13.510371 3.842477 21 C 6.102303 2.198889 1.322884 12.519972 3.526180 22 C 2.315815 6.493641 7.949225 7.761746 4.760265 23 C 7.360933 5.157857 5.022027 14.446032 4.320756 24 C 2.460670 6.876072 8.793019 5.387731 5.527268 25 C 6.533013 1.321992 1.355537 12.114333 4.072709 26 C 3.739890 8.073928 9.903732 4.831544 6.815690 27 C 2.842162 6.700606 8.798418 4.832249 5.589749 28 C 4.878117 8.966670 10.885121 3.509109 7.921712 29 C 4.226459 7.748195 9.886591 3.508771 6.890844 30 C 5.071104 8.820042 10.876365 2.595985 7.953034 31 C 6.475041 9.979740 12.061828 1.158054 9.283241 32 H 3.328725 4.933641 5.913538 10.941378 2.140798 33 H 3.036099 2.721160 4.204823 9.491033 2.159728 34 H 3.997864 3.302551 3.914443 11.069126 2.200615 35 H 2.752180 5.337385 7.093698 9.272753 2.809998 36 H 4.032607 5.492259 6.787090 11.025746 2.769231 37 H 3.215107 6.409209 7.848716 10.085224 3.494362 38 H 3.798610 2.054952 4.152473 9.742905 1.936758 39 H 5.212530 3.575639 4.906661 11.446095 2.725144 40 H 7.583321 5.776826 5.185201 15.052510 4.715148 41 H 7.523222 5.201954 5.603903 13.908982 4.717967 42 H 6.402024 3.226326 2.155210 13.075825 3.916638 43 H 3.358726 7.324265 8.676920 7.724884 5.770724 44 H 7.266058 2.101914 2.151016 12.363430 4.910840 45 H 4.092526 8.464580 10.136513 5.635981 7.100448 46 H 2.469927 5.935582 8.095249 5.651433 4.806800 47 H 5.842850 9.923468 11.779788 3.488965 8.902719 48 H 4.861742 7.896897 10.098149 3.487767 7.225428 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507547 2.889631 3.861743 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840421 4.494164 17 C 3.548723 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425508 5.880544 4.269908 2.216367 19 C 4.441280 4.372692 2.449614 4.853829 5.829523 20 C 4.723230 4.816230 2.436807 4.643014 6.145022 21 C 4.797923 2.527923 3.431166 6.002902 5.394149 22 C 3.914102 4.506457 6.162373 4.777037 2.434717 23 C 5.056886 5.074129 2.788933 5.161704 6.512800 24 C 4.940130 5.573247 7.019835 5.312439 3.585361 25 C 5.598243 3.473894 4.010404 6.515987 6.180260 26 C 6.159327 6.718550 8.317243 6.569412 4.720263 27 C 5.225433 5.825522 7.025062 5.364864 4.127871 28 C 7.354487 7.858221 9.422652 7.643695 5.971466 29 C 6.588825 7.107287 8.299320 6.631922 5.513513 30 C 7.537652 8.026600 9.413858 7.669588 6.301485 31 C 8.921571 9.364601 10.722449 8.981597 7.721615 32 H 1.094993 2.806385 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642584 34 H 2.721696 1.089874 2.897555 4.203639 3.033785 35 H 2.160619 4.172503 3.509743 1.090490 2.738070 36 H 2.170086 4.239837 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766535 3.750308 39 H 3.735350 3.917144 2.133605 3.577873 4.908518 40 H 5.159342 5.044444 3.426075 5.645396 6.479986 41 H 5.604233 5.735564 3.423561 5.339520 6.999166 42 H 4.942062 2.860787 3.752195 6.229826 5.529024 43 H 4.948849 5.364161 7.159073 5.825738 3.494277 44 H 6.457698 4.456990 4.797617 7.243171 7.037808 45 H 6.334163 6.888487 8.583719 6.863473 4.839122 46 H 4.581194 5.216615 6.173975 4.623340 3.728218 47 H 8.291628 8.766159 10.410432 8.612447 6.866412 48 H 7.060600 7.544512 8.550628 6.972545 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634552 6.767539 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392123 8.106966 2.428094 0.000000 21 C 3.402340 4.185088 6.870483 4.129371 4.804864 22 C 6.652450 7.247171 1.368381 8.008089 8.521572 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911140 7.745838 1.475048 9.258364 9.116997 25 C 4.534503 4.153205 7.384880 5.130988 4.785565 26 C 9.126027 9.106634 2.508039 10.487488 10.473713 27 C 8.099631 7.516347 2.484433 9.395699 8.888627 28 C 10.322060 10.101078 3.778905 11.674916 11.479501 29 C 9.423143 8.687899 3.763852 10.700847 10.047463 30 C 10.454450 9.913558 4.266656 11.771166 11.286215 31 C 11.808455 11.139266 5.704570 13.109711 12.500538 32 H 2.766013 3.846964 4.314984 3.986057 4.811907 33 H 4.123140 4.470985 3.660377 5.449164 5.722576 34 H 2.941983 4.210030 4.681562 4.229802 5.209818 35 H 4.550993 3.774212 4.071747 5.567064 4.933127 36 H 3.380574 2.959064 5.335418 4.155634 3.803338 37 H 4.574044 4.589829 4.289923 5.531751 5.540670 38 H 3.962585 2.851111 4.918153 5.012436 4.165158 39 H 3.355098 1.083637 6.547192 3.873186 2.148312 40 H 2.153584 3.872220 8.656698 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335812 4.693576 7.095698 3.997754 5.204809 43 H 7.568038 8.282263 2.213722 8.915180 9.545098 44 H 5.408746 4.672480 8.125409 5.877653 5.188095 45 H 9.249415 9.498265 2.735433 10.614261 10.840251 46 H 7.331033 6.551324 2.673530 8.582155 7.912585 47 H 11.258038 11.134453 4.655150 12.619845 12.511573 48 H 9.762353 8.771805 4.633909 10.984353 10.096425 21 22 23 24 25 21 C 0.000000 22 C 6.838255 0.000000 23 C 4.756469 8.826326 0.000000 24 C 7.935203 2.536643 9.768461 0.000000 25 C 2.091578 7.702571 5.217704 8.163431 0.000000 26 C 9.018966 3.022462 11.072258 1.401382 9.328788 27 C 8.101170 3.766796 9.714267 1.400870 7.981353 28 C 10.095415 4.404269 12.175055 2.421977 10.203098 29 C 9.282063 4.948109 10.949103 2.422059 8.982903 30 C 10.213360 5.202952 12.118630 2.791746 10.045098 31 C 11.475765 6.616687 13.395645 4.229677 11.164135 32 H 4.769697 4.230427 4.838903 5.697232 5.924829 33 H 3.245655 3.817523 6.102002 4.693280 3.888715 34 H 2.642700 4.445472 5.187962 5.972857 4.134719 35 H 6.321388 4.870231 5.693600 4.863811 6.510942 36 H 5.984390 5.798426 4.302185 6.375505 6.461833 37 H 6.875084 4.677661 5.930525 5.330733 7.535808 38 H 3.770800 5.622405 5.056712 5.623463 3.250872 39 H 4.680232 7.217221 3.372224 7.354256 4.237601 40 H 4.581639 8.524830 2.163075 9.987071 5.829764 41 H 5.641556 9.388892 2.141564 9.781126 5.299650 42 H 1.081186 6.862551 4.882229 8.274482 3.152496 43 H 7.558068 1.079927 9.796981 2.941675 8.488655 44 H 3.135929 8.551840 5.751156 8.775400 1.080509 45 H 9.163379 2.726808 11.317342 2.162018 9.695099 46 H 7.455915 4.031229 8.803508 2.146726 7.219733 47 H 10.969784 5.068015 13.169674 3.406306 11.139787 48 H 9.611341 5.890365 11.100866 3.406729 9.087226 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152682 8.075679 7.531703 8.391816 33 H 5.793276 4.972745 6.892856 6.217100 7.073967 34 H 7.003628 6.440641 8.236092 7.761949 8.569113 35 H 6.184233 4.662844 7.124716 5.846223 6.978721 36 H 7.651229 6.349719 8.708953 7.585305 8.679101 37 H 6.461399 5.534594 7.555051 6.775352 7.690679 38 H 6.962315 5.267860 7.825227 6.357886 7.561297 39 H 8.745053 6.945645 9.631567 8.025268 9.311004 40 H 11.157985 10.231111 12.393778 11.563095 12.578300 41 H 11.162390 9.422323 12.094463 10.502107 11.793582 42 H 9.288490 8.601771 10.444540 9.837343 10.692772 43 H 2.915977 4.304288 4.246653 5.302441 5.276822 44 H 9.947478 8.449334 10.720982 9.341949 10.443059 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399629 3.328940 0.000000 34 H 9.947825 2.561953 1.782522 0.000000 35 H 8.227301 3.061646 4.270112 4.699879 0.000000 36 H 9.963693 2.502274 4.748162 4.521656 1.777465 37 H 9.003277 2.488042 4.909279 4.831444 1.774747 38 H 8.741814 4.038729 2.568321 3.507204 3.450935 39 H 10.467996 4.301453 4.513823 4.670689 3.444671 40 H 13.943338 4.520776 6.127508 4.696193 6.453132 41 H 12.943779 5.786145 6.577151 6.217226 5.484370 42 H 12.001866 4.678396 3.636349 2.534594 6.707231 43 H 6.618871 5.166485 4.632385 5.207312 5.932830 44 H 11.473999 6.864976 4.778354 5.186518 7.124870 45 H 4.587330 6.825715 5.997496 7.007493 6.639655 46 H 4.600625 5.592874 4.469378 5.940876 3.822460 47 H 2.674412 8.950988 7.787421 9.076071 8.139437 48 H 2.673186 8.068166 6.702883 8.301883 6.074580 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964134 4.801385 0.000000 39 H 3.096291 4.633124 2.389499 0.000000 40 H 4.974702 6.200467 5.988233 4.955803 0.000000 41 H 4.460776 6.230386 4.724365 2.501723 4.297704 42 H 6.205014 6.991418 4.582130 5.346058 4.212798 43 H 6.842648 5.654767 6.600746 8.272180 9.365800 44 H 7.148665 8.296915 3.767892 4.598406 6.605092 45 H 7.950919 6.661149 7.482245 9.248845 11.196946 46 H 5.533719 4.945324 4.346727 5.923814 9.469191 47 H 9.689201 8.460564 8.859430 10.691148 13.301589 48 H 7.840835 7.199078 6.450507 8.003914 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127670 0.000000 43 H 10.431289 7.513854 0.000000 44 H 5.502429 4.168940 9.341236 0.000000 45 H 11.600560 9.311168 2.266871 10.393095 0.000000 46 H 8.400477 8.023842 4.774199 7.656089 4.295454 47 H 13.147583 11.272124 4.702546 11.668174 2.461195 48 H 10.446473 10.257099 6.322327 9.331790 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303275890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1641 864. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000729 -0.000003089 -0.000001940 2 9 0.000000512 -0.000002416 -0.000000073 3 9 -0.000000259 0.000001286 0.000000684 4 8 -0.000000354 0.000001405 0.000000684 5 7 0.000000033 -0.000001095 0.000002994 6 7 0.000000207 -0.000000152 -0.000001562 7 7 -0.000000457 0.000000097 0.000003820 8 7 -0.000000158 -0.000001280 0.000005279 9 7 -0.000000446 0.000002762 -0.000001184 10 6 0.000000060 0.000000042 0.000000266 11 6 0.000000194 -0.000000477 -0.000001567 12 6 0.000000204 -0.000001418 0.000001478 13 6 -0.000000037 0.000000395 0.000000367 14 6 -0.000000040 0.000001015 -0.000002764 15 6 0.000000329 -0.000001154 -0.000001657 16 6 0.000000114 -0.000000892 0.000000245 17 6 -0.000000525 0.000001931 0.000000586 18 6 0.000000327 -0.000001101 -0.000001754 19 6 0.000000056 -0.000000608 0.000000222 20 6 -0.000000519 0.000002251 0.000000835 21 6 0.000000216 -0.000001973 0.000004074 22 6 0.000000713 -0.000002807 -0.000001984 23 6 -0.000000229 0.000000984 0.000000517 24 6 0.000000157 -0.000000306 -0.000001588 25 6 -0.000000121 0.000000187 0.000005378 26 6 0.000000315 -0.000001143 -0.000002018 27 6 -0.000000229 0.000001310 -0.000001045 28 6 0.000000199 -0.000000338 -0.000001939 29 6 -0.000000336 0.000002117 -0.000000945 30 6 -0.000000100 0.000001297 -0.000001412 31 6 -0.000000501 0.000002060 -0.000001178 32 1 0.000000407 -0.000001435 -0.000001915 33 1 0.000000211 -0.000001435 0.000001595 34 1 0.000000467 -0.000002620 0.000001062 35 1 -0.000000268 0.000002009 -0.000002392 36 1 -0.000000143 0.000001476 -0.000002679 37 1 0.000000111 0.000000674 -0.000004015 38 1 -0.000000444 0.000001538 0.000001906 39 1 -0.000000640 0.000002901 0.000000848 40 1 0.000000334 -0.000001595 0.000000103 41 1 -0.000000775 0.000003475 0.000001049 42 1 0.000000438 -0.000003130 0.000003489 43 1 0.000000908 -0.000003730 -0.000002080 44 1 -0.000000614 0.000001027 0.000006226 45 1 0.000000645 -0.000002383 -0.000002477 46 1 -0.000000364 0.000001954 -0.000000765 47 1 0.000000346 -0.000000987 -0.000002227 48 1 -0.000000675 0.000003372 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000035 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -6.73D-11 DEPred=-5.64D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.38998198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 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0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.865335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550210 2.613107 2 9 0 -3.555641 -0.925053 1.740159 3 9 0 -6.938568 -0.986906 -1.491871 4 8 0 -0.783428 0.307278 -1.221405 5 7 0 -2.204359 2.004699 0.784776 6 7 0 1.569344 -1.036722 0.238606 7 7 0 -1.995113 2.742732 -0.324952 8 7 0 -3.830415 3.466188 0.764855 9 7 0 8.697229 0.779562 -1.731502 10 6 0 -1.506738 -0.179292 -0.116405 11 6 0 -0.867492 -1.537581 0.291259 12 6 0 -1.388223 0.834172 1.047341 13 6 0 -2.976247 -0.397455 -0.489808 14 6 0 -0.783593 -2.491035 -0.903358 15 6 0 0.498882 -1.349171 0.899716 16 6 0 -3.934665 -0.764744 0.452948 17 6 0 -3.420155 -0.237143 -1.803065 18 6 0 2.669323 -0.932461 1.066501 19 6 0 -5.270034 -0.968943 0.152491 20 6 0 -4.751857 -0.432998 -2.158331 21 6 0 -3.307294 2.438480 1.413071 22 6 0 2.416518 -1.173435 2.389560 23 6 0 -5.651664 -0.795634 -1.169323 24 6 0 3.974133 -0.574149 0.479261 25 6 0 -2.994021 3.608057 -0.292406 26 6 0 5.158278 -0.666262 1.223025 27 6 0 4.034629 -0.132297 -0.848725 28 6 0 6.375588 -0.316949 0.660461 29 6 0 5.247477 0.218026 -1.422692 30 6 0 6.421310 0.127359 -0.666627 31 6 0 7.682000 0.488611 -1.256374 32 1 0 -1.519271 -1.969134 1.058042 33 1 0 -0.343975 1.144545 1.132539 34 1 0 -1.719496 0.407366 1.993872 35 1 0 -0.125529 -2.073274 -1.665983 36 1 0 -1.773743 -2.651111 -1.336019 37 1 0 -0.383472 -3.455177 -0.582684 38 1 0 -1.026876 1.242018 -1.341411 39 1 0 -2.694949 0.040091 -2.559033 40 1 0 -5.980308 -1.249793 0.919846 41 1 0 -5.093316 -0.309567 -3.178871 42 1 0 -3.675417 1.985385 2.323100 43 1 0 3.095855 -1.143130 3.228502 44 1 0 -3.115515 4.364841 -1.053994 45 1 0 5.135491 -1.024515 2.246388 46 1 0 3.117840 -0.065151 -1.422348 47 1 0 7.289729 -0.391435 1.238445 48 1 0 5.291186 0.562135 -2.449908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531030 4.239655 6.295539 0.000000 5 N 4.975609 3.364843 6.045292 2.987482 0.000000 6 N 2.561240 5.341592 8.682258 3.077906 4.877436 7 N 5.885750 4.489163 6.301560 2.864131 1.349064 8 N 7.045232 4.506630 5.880771 4.817476 2.186413 9 N 9.345176 12.848773 15.737089 9.506109 11.255099 10 C 3.802552 2.863738 5.661177 1.407464 2.463457 11 C 2.834409 3.114586 6.351437 2.387200 3.818183 12 C 3.569854 2.876207 6.369478 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826786 14 C 3.953185 4.138204 6.363370 2.816329 5.007993 15 C 1.744520 4.162376 7.820907 2.981157 4.309196 16 C 5.225498 1.351396 3.585403 3.725988 3.282359 17 C 6.219728 3.611927 3.610847 2.754460 3.633309 18 C 2.534987 6.261314 9.942827 4.323535 5.697285 19 C 6.536942 2.337041 2.342702 4.862712 4.317487 20 C 7.373944 4.107466 2.352166 4.144185 4.592819 21 C 5.820450 3.388513 5.775648 4.225209 1.341412 22 C 1.715253 6.012495 10.130051 5.046903 5.833384 23 C 7.480775 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642676 11.096971 5.128700 6.702057 25 C 7.009177 4.999582 6.173480 4.079817 2.086777 26 C 4.698377 8.733086 12.401902 6.498222 7.844395 27 C 4.972928 8.058720 11.025200 4.852400 6.794119 28 C 6.073655 10.008239 13.503634 7.428498 8.889376 29 C 6.290336 9.423648 12.245667 6.034923 7.974646 30 C 6.755900 10.316963 13.431640 7.228305 8.946124 31 C 8.189583 11.715896 14.696721 8.467442 10.208081 32 H 2.789338 2.387926 6.069235 3.304451 4.041704 33 H 3.266264 3.868751 7.410754 2.536768 2.078903 34 H 3.217814 2.282792 6.429083 3.350262 2.061184 35 H 4.400581 4.968489 6.901305 2.509483 5.192072 36 H 4.818517 3.951874 5.428562 3.121846 5.134176 37 H 3.891697 4.675445 7.063163 3.837186 5.915727 38 H 5.159564 4.537282 6.319719 0.973349 2.547316 39 H 6.419038 4.489471 4.494647 2.348308 3.909145 40 H 6.954445 2.580190 2.608400 5.832409 4.986758 41 H 8.326221 5.190388 2.590311 4.773605 5.423319 42 H 5.678127 2.970660 5.834096 4.872696 2.128573 43 H 2.451378 6.819466 11.090355 6.078997 6.631207 44 H 7.964974 5.998665 6.591560 4.682999 3.127547 45 H 4.424012 8.706430 12.639577 6.988051 8.073775 46 H 4.904937 7.434799 10.098803 3.924153 6.122213 47 H 6.774502 10.870074 14.500126 8.468466 9.802295 48 H 7.116493 9.901249 12.364637 6.202830 8.290197 6 7 8 9 10 6 N 0.000000 7 N 5.225631 0.000000 8 N 7.050570 2.253753 0.000000 9 N 7.614917 10.961688 13.053415 0.000000 10 C 3.213020 2.969887 4.411986 10.375398 0.000000 11 C 2.488334 4.469041 5.834459 10.047120 1.555562 12 C 3.591866 2.427778 3.601612 10.461420 1.547727 13 C 4.647757 3.294022 4.151086 11.798187 1.531823 14 C 2.992561 5.403208 6.895982 10.063230 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534488 16 C 5.514891 4.082816 4.243694 12.912066 2.561591 17 C 5.450032 3.618731 4.525172 12.160173 2.551339 18 C 1.380664 6.099192 7.854024 6.862615 4.405226 19 C 6.840256 4.972886 4.702965 14.201801 3.854640 20 C 6.787295 4.587612 4.959609 13.510381 3.842477 21 C 6.102294 2.198889 1.322885 12.519941 3.526192 22 C 2.315815 6.493645 7.949210 7.761745 4.760264 23 C 7.360934 5.157846 5.022063 14.446039 4.320756 24 C 2.460670 6.876071 8.793000 5.387731 5.527266 25 C 6.533012 1.321992 1.355537 12.114318 4.072714 26 C 3.739889 8.073938 9.903720 4.831544 6.815692 27 C 2.842164 6.700590 8.798389 4.832249 5.589744 28 C 4.878116 8.966678 10.885105 3.509109 7.921712 29 C 4.226460 7.748180 9.886559 3.508771 6.890840 30 C 5.071104 8.820039 10.876340 2.595985 7.953032 31 C 6.475042 9.979735 12.061801 1.158054 9.283239 32 H 3.328725 4.933638 5.913550 10.941378 2.140798 33 H 3.036088 2.721166 4.204817 9.491012 2.159728 34 H 3.997852 3.302551 3.914441 11.069106 2.200614 35 H 2.752180 5.337380 7.093715 9.272757 2.809999 36 H 4.032608 5.492249 6.787114 11.025751 2.769230 37 H 3.215111 6.409204 7.848731 10.085233 3.494362 38 H 3.798614 2.054948 4.152483 9.742908 1.936758 39 H 5.212534 3.575634 4.906694 11.446107 2.725144 40 H 7.583320 5.776813 5.185223 15.052509 4.715148 41 H 7.523226 5.201946 5.603946 13.908997 4.717967 42 H 6.402013 3.226326 2.155210 13.075786 3.916655 43 H 3.358726 7.324269 8.676900 7.724880 5.770724 44 H 7.266059 2.101914 2.151016 12.363421 4.910844 45 H 4.092523 8.464600 10.136510 5.635981 7.100450 46 H 2.469931 5.935552 8.095213 5.651433 4.806791 47 H 5.842848 9.923482 11.779777 3.488965 8.902721 48 H 4.861744 7.896872 10.098110 3.487766 7.225422 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889627 3.861743 2.489914 0.000000 16 C 3.167170 3.064996 1.393648 3.840430 4.494162 17 C 3.548721 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425499 5.880543 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853837 5.829521 20 C 4.723228 4.816231 2.436807 4.643016 6.145021 21 C 4.797932 2.527923 3.431190 6.002918 5.394146 22 C 3.914102 4.506450 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161709 6.512799 24 C 4.940130 5.573235 7.019835 5.312442 3.585361 25 C 5.598248 3.473894 4.010412 6.515994 6.180261 26 C 6.159326 6.718545 8.317244 6.569409 4.720261 27 C 5.225435 5.825500 7.025062 5.364875 4.127872 28 C 7.354486 7.858214 9.422654 7.643693 5.971465 29 C 6.588827 7.107266 8.299321 6.631932 5.513514 30 C 7.537653 8.026586 9.413860 7.669592 6.301485 31 C 8.921572 9.364586 10.722451 8.981601 7.721616 32 H 1.094993 2.806388 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642580 34 H 2.721695 1.089874 2.897555 4.203640 3.033777 35 H 2.160619 4.172501 3.509750 1.090490 2.738069 36 H 2.170086 4.239838 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722374 38 H 3.227567 2.450111 2.685730 3.766532 3.750313 39 H 3.735347 3.917145 2.133604 3.577869 4.908518 40 H 5.159344 5.044443 3.426075 5.645406 6.479984 41 H 5.604231 5.735566 3.423560 5.339520 6.999166 42 H 4.942075 2.860788 3.752228 6.229849 5.529020 43 H 4.948850 5.364154 7.159070 5.825739 3.494277 44 H 6.457701 4.456991 4.797621 7.243176 7.037811 45 H 6.334159 6.888489 8.583720 6.863463 4.839119 46 H 4.581198 5.216585 6.173974 4.623358 3.728221 47 H 8.291627 8.766156 10.410435 8.612442 6.866411 48 H 7.060604 7.544486 8.550628 6.972560 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767541 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402363 4.185119 6.870466 4.129400 4.804900 22 C 6.652444 7.247172 1.368380 8.008082 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745842 1.475048 9.258362 9.117001 25 C 4.534507 4.153220 7.384876 5.130993 4.785582 26 C 9.126025 9.106639 2.508039 10.487486 10.473718 27 C 8.099628 7.516352 2.484433 9.395699 8.888634 28 C 10.322058 10.101084 3.778905 11.674915 11.479507 29 C 9.423141 8.687906 3.763852 10.700848 10.047472 30 C 10.454449 9.913565 4.266656 11.771166 11.286223 31 C 11.808454 11.139274 5.704570 13.109712 12.500548 32 H 2.766012 3.846958 4.314984 3.986055 4.811900 33 H 4.123140 4.470986 3.660366 5.449164 5.722578 34 H 2.941982 4.210031 4.681548 4.229803 5.209819 35 H 4.551004 3.774219 4.071746 5.567075 4.933135 36 H 3.380586 2.959062 5.335419 4.155647 3.803339 37 H 4.574050 4.589828 4.289927 5.531757 5.540669 38 H 3.962582 2.851109 4.918159 5.012433 4.165156 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839241 2.167384 8.869596 3.400585 1.083204 42 H 3.335849 4.693616 7.095674 3.997800 5.204856 43 H 7.568031 8.282262 2.213721 8.915172 9.545096 44 H 5.408745 4.672491 8.125408 5.877653 5.188105 45 H 9.249412 9.498268 2.735433 10.614257 10.840253 46 H 7.331030 6.551329 2.673530 8.582156 7.912593 47 H 11.258036 11.134460 4.655150 12.619844 12.511579 48 H 9.762351 8.771813 4.633909 10.984355 10.096436 21 22 23 24 25 21 C 0.000000 22 C 6.838237 0.000000 23 C 4.756504 8.826321 0.000000 24 C 7.935182 2.536642 9.768462 0.000000 25 C 2.091578 7.702567 5.217715 8.163423 0.000000 26 C 9.018950 3.022462 11.072259 1.401382 9.328790 27 C 8.101138 3.766794 9.714271 1.400870 7.981332 28 C 10.095395 4.404269 12.175058 2.421977 10.203097 29 C 9.282030 4.948107 10.949109 2.422059 8.982881 30 C 10.213332 5.202951 12.118635 2.791746 10.045086 31 C 11.475735 6.616686 13.395651 4.229676 11.164121 32 H 4.769710 4.230427 4.838898 5.697232 5.924833 33 H 3.245647 3.817519 6.102003 4.693265 3.888715 34 H 2.642698 4.445460 5.187963 5.972842 4.134718 35 H 6.321402 4.870230 5.693611 4.863812 6.510950 36 H 5.984414 5.798427 4.302192 6.375507 6.461841 37 H 6.875098 4.677663 5.930528 5.330739 7.535815 38 H 3.770808 5.622413 5.056709 5.623469 3.250878 39 H 4.680261 7.217224 3.372224 7.354263 4.237620 40 H 4.581663 8.524822 2.163075 9.987067 5.829766 41 H 5.641593 9.388892 2.141564 9.781132 5.299670 42 H 1.081186 6.862524 4.882279 8.274453 3.152496 43 H 7.558045 1.079927 9.796975 2.941673 8.488649 44 H 3.135930 8.551839 5.751162 8.775398 1.080509 45 H 9.163371 2.726809 11.317340 2.162018 9.695110 46 H 7.455878 4.031227 8.803513 2.146726 7.219701 47 H 10.969768 5.068015 13.169677 3.406306 11.139791 48 H 9.611302 5.890363 11.100874 3.406729 9.087195 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805465 6.152684 8.075678 7.531706 8.391817 33 H 5.793272 4.972715 6.892847 6.217072 7.073948 34 H 7.003618 6.440617 8.236080 7.761925 8.569095 35 H 6.184227 4.662854 7.124713 5.846233 6.978724 36 H 7.651225 6.349729 8.708951 7.585314 8.679105 37 H 6.461395 5.534611 7.555050 6.775369 7.690687 38 H 6.962328 5.267857 7.825238 6.357883 7.561301 39 H 8.745061 6.945653 9.631577 8.025277 9.311015 40 H 11.157981 10.231109 12.393775 11.563094 12.578298 41 H 11.162397 9.422334 12.094473 10.502120 11.793594 42 H 9.288464 8.601735 10.444511 9.837304 10.692736 43 H 2.915978 4.304284 4.246652 5.302436 5.276819 44 H 9.947486 8.449317 10.720987 9.341931 10.443052 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399609 3.328943 0.000000 34 H 9.947805 2.561956 1.782522 0.000000 35 H 8.227304 3.061646 4.270105 4.699877 0.000000 36 H 9.963698 2.502275 4.748159 4.521659 1.777465 37 H 9.003286 2.488041 4.909276 4.831444 1.774747 38 H 8.741818 4.038729 2.568324 3.507204 3.450933 39 H 10.468007 4.301446 4.513824 4.670690 3.444673 40 H 13.943337 4.520775 6.127507 4.696193 6.453144 41 H 12.943793 5.786138 6.577153 6.217228 5.484377 42 H 12.001828 4.678414 3.636338 2.534592 6.707250 43 H 6.618868 5.166485 4.632380 5.207299 5.932830 44 H 11.473991 6.864979 4.778355 5.186517 7.124877 45 H 4.587330 6.825711 5.997501 7.007489 6.639644 46 H 4.600625 5.592878 4.469338 5.940847 3.822481 47 H 2.674411 8.950986 7.787418 9.076062 8.139431 48 H 2.673186 8.068170 6.702848 8.301855 6.074596 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801384 0.000000 39 H 3.096281 4.633118 2.389498 0.000000 40 H 4.974717 6.200475 5.988230 4.955803 0.000000 41 H 4.460773 6.230383 4.724363 2.501723 4.297704 42 H 6.205047 6.991438 4.582139 5.346093 4.212841 43 H 6.842649 5.654770 6.600754 8.272182 9.365790 44 H 7.148669 8.296920 3.767896 4.598421 6.605089 45 H 7.950910 6.661135 7.482262 9.248852 11.196940 46 H 5.533735 4.945351 4.346714 5.923821 9.469190 47 H 9.689196 8.460558 8.859444 10.691158 13.301585 48 H 7.840849 7.199102 6.450497 8.003924 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127718 0.000000 43 H 10.431288 7.513820 0.000000 44 H 5.502444 4.168940 9.341234 0.000000 45 H 11.600563 9.311148 2.266877 10.393112 0.000000 46 H 8.400488 8.023804 4.774194 7.656059 4.295453 47 H 13.147592 11.272097 4.702547 11.668185 2.461195 48 H 10.446488 10.257057 6.322322 9.331762 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300294367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1303 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1537 403. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000909 -0.000003209 -0.000001929 2 9 0.000000565 -0.000002417 -0.000000144 3 9 -0.000000339 0.000001274 0.000000649 4 8 -0.000000242 0.000001385 0.000000692 5 7 0.000000192 -0.000001234 0.000003318 6 7 0.000000027 -0.000000182 -0.000001624 7 7 -0.000000169 0.000000559 0.000004243 8 7 0.000000172 -0.000001063 0.000005555 9 7 -0.000000571 0.000002744 -0.000001107 10 6 -0.000000211 0.000000046 0.000000215 11 6 0.000000232 -0.000000454 -0.000001561 12 6 0.000000190 -0.000001518 0.000001490 13 6 -0.000000063 0.000000303 0.000000462 14 6 -0.000000043 0.000001119 -0.000002676 15 6 0.000000353 -0.000001039 -0.000001742 16 6 0.000000155 -0.000000834 0.000000045 17 6 -0.000000364 0.000001887 0.000000745 18 6 0.000000394 -0.000001195 -0.000001648 19 6 0.000000159 -0.000000609 0.000000295 20 6 -0.000000522 0.000002268 0.000000739 21 6 -0.000000097 -0.000002053 0.000003650 22 6 0.000000586 -0.000002712 -0.000001951 23 6 -0.000000254 0.000000969 0.000000668 24 6 0.000000133 -0.000000293 -0.000001631 25 6 -0.000000636 -0.000000190 0.000004869 26 6 0.000000387 -0.000001128 -0.000002002 27 6 -0.000000164 0.000001315 -0.000001092 28 6 0.000000227 -0.000000331 -0.000001948 29 6 -0.000000432 0.000002126 -0.000001033 30 6 -0.000000269 0.000001245 -0.000001255 31 6 -0.000000206 0.000002104 -0.000001347 32 1 0.000000387 -0.000001434 -0.000001890 33 1 0.000000226 -0.000001445 0.000001575 34 1 0.000000495 -0.000002542 0.000001044 35 1 -0.000000276 0.000001983 -0.000002414 36 1 -0.000000151 0.000001481 -0.000002689 37 1 0.000000109 0.000000639 -0.000004023 38 1 -0.000000440 0.000001536 0.000001863 39 1 -0.000000700 0.000002913 0.000000817 40 1 0.000000313 -0.000001595 0.000000081 41 1 -0.000000789 0.000003488 0.000000994 42 1 0.000000484 -0.000003157 0.000003460 43 1 0.000000872 -0.000003749 -0.000002060 44 1 -0.000000594 0.000001049 0.000006271 45 1 0.000000660 -0.000002373 -0.000002431 46 1 -0.000000361 0.000001946 -0.000000781 47 1 0.000000327 -0.000000983 -0.000002215 48 1 -0.000000664 0.000003362 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006271 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000044 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -1.82D-12 DEPred=-9.87D-12 R= 1.84D-01 Trust test= 1.84D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27952 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.10276352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11463 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 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2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 -0.00000 0.00000 0.00000 0.00000 3.12663 D5 -2.90048 -0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30042 0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02897 -0.00000 0.00000 -0.00002 -0.00002 3.02895 D9 0.01399 -0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01982 -0.00000 0.00000 -0.00001 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0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 0.00000 -0.00000 -0.00000 0.02102 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 -0.00000 -0.00000 -3.12063 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 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 0.000022 0.000004 NO Predicted change in Energy=-1.521109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758163 -1.550211 2.613109 2 9 0 -3.555642 -0.925064 1.740155 3 9 0 -6.938561 -0.986896 -1.491884 4 8 0 -0.783422 0.307290 -1.221391 5 7 0 -2.204364 2.004699 0.784792 6 7 0 1.569346 -1.036720 0.238607 7 7 0 -1.995104 2.742746 -0.324925 8 7 0 -3.830443 3.466161 0.764846 9 7 0 8.697230 0.779547 -1.731516 10 6 0 -1.506736 -0.179286 -0.116397 11 6 0 -0.867491 -1.537577 0.291263 12 6 0 -1.388227 0.834172 1.047355 13 6 0 -2.976243 -0.397448 -0.489806 14 6 0 -0.783593 -2.491027 -0.903357 15 6 0 0.498884 -1.349168 0.899718 16 6 0 -3.934663 -0.764746 0.452944 17 6 0 -3.420148 -0.237126 -1.803063 18 6 0 2.669327 -0.932461 1.066501 19 6 0 -5.270031 -0.968944 0.152482 20 6 0 -4.751849 -0.432980 -2.158334 21 6 0 -3.307322 2.438455 1.413064 22 6 0 2.416522 -1.173435 2.389560 23 6 0 -5.651659 -0.795625 -1.169331 24 6 0 3.974136 -0.574151 0.479258 25 6 0 -2.994030 3.608050 -0.292397 26 6 0 5.158278 -0.666232 1.223031 27 6 0 4.034634 -0.132335 -0.848739 28 6 0 6.375587 -0.316922 0.660464 29 6 0 5.247482 0.217985 -1.422710 30 6 0 6.421312 0.127350 -0.666636 31 6 0 7.682002 0.488598 -1.256386 32 1 0 -1.519269 -1.969131 1.058046 33 1 0 -0.343979 1.144547 1.132557 34 1 0 -1.719502 0.407362 1.993884 35 1 0 -0.125532 -2.073263 -1.665983 36 1 0 -1.773745 -2.651103 -1.336015 37 1 0 -0.383470 -3.455170 -0.582687 38 1 0 -1.026868 1.242032 -1.341392 39 1 0 -2.694942 0.040115 -2.559027 40 1 0 -5.980307 -1.249801 0.919833 41 1 0 -5.093305 -0.309541 -3.178874 42 1 0 -3.675458 1.985347 2.323081 43 1 0 3.095860 -1.143135 3.228502 44 1 0 -3.115519 4.364840 -1.053980 45 1 0 5.135490 -1.024454 2.246405 46 1 0 3.117848 -0.065213 -1.422369 47 1 0 7.289726 -0.391383 1.238454 48 1 0 5.291193 0.562066 -2.449935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445421 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531025 4.239653 6.295540 0.000000 5 N 4.975610 3.364845 6.045289 2.987482 0.000000 6 N 2.561240 5.341593 8.682256 3.077901 4.877441 7 N 5.885745 4.489171 6.301570 2.864135 1.349064 8 N 7.045238 4.506618 5.880727 4.817463 2.186414 9 N 9.345177 12.848777 15.737081 9.506104 11.255113 10 C 3.802552 2.863736 5.661177 1.407464 2.463456 11 C 2.834410 3.114581 6.351438 2.387200 3.818182 12 C 3.569854 2.876208 6.369477 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826784 14 C 3.953186 4.138194 6.363364 2.816331 5.007992 15 C 1.744521 4.162377 7.820908 2.981152 4.309198 16 C 5.225503 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611926 3.610848 2.754461 3.633305 18 C 2.534987 6.261317 9.942827 4.323529 5.697291 19 C 6.536947 2.337042 2.342702 4.862712 4.317486 20 C 7.373948 4.107466 2.352166 4.144186 4.592815 21 C 5.820458 3.388497 5.775608 4.225197 1.341412 22 C 1.715252 6.012500 10.130054 5.046896 5.833387 23 C 7.480780 3.588196 1.340426 4.991880 4.852242 24 C 3.981017 7.642680 11.096969 5.128694 6.702065 25 C 7.009177 4.999579 6.173461 4.079808 2.086778 26 C 4.698378 8.733087 12.401900 6.498211 7.844388 27 C 4.972930 8.058727 11.025195 4.852401 6.794147 28 C 6.073655 10.008241 13.503630 7.428488 8.889373 29 C 6.290337 9.423655 12.245660 6.034924 7.974674 30 C 6.755901 10.316967 13.431633 7.228299 8.946137 31 C 8.189584 11.715901 14.696714 8.467437 10.208094 32 H 2.789339 2.387921 6.069239 3.304451 4.041701 33 H 3.266262 3.868752 7.410753 2.536766 2.078902 34 H 3.217818 2.282794 6.429084 3.350262 2.061184 35 H 4.400583 4.968480 6.901294 2.509484 5.192072 36 H 4.818516 3.951859 5.428555 3.121853 5.134174 37 H 3.891698 4.675436 7.063160 3.837187 5.915726 38 H 5.159557 4.537283 6.319722 0.973349 2.547316 39 H 6.419039 4.489471 4.494647 2.348310 3.909141 40 H 6.954452 2.580191 2.608400 5.832409 4.986758 41 H 8.326224 5.190388 2.590312 4.773606 5.423314 42 H 5.678140 2.970631 5.834040 4.872682 2.128573 43 H 2.451377 6.819472 11.090359 6.078989 6.631210 44 H 7.964972 5.998665 6.591547 4.682992 3.127547 45 H 4.424012 8.706431 12.639578 6.988037 8.073756 46 H 4.904938 7.434808 10.098797 3.924163 6.122258 47 H 6.774502 10.870074 14.500122 8.468453 9.802283 48 H 7.116495 9.901257 12.364628 6.202836 8.290236 6 7 8 9 10 6 N 0.000000 7 N 5.225632 0.000000 8 N 7.050574 2.253753 0.000000 9 N 7.614916 10.961691 13.053441 0.000000 10 C 3.213020 2.969892 4.411972 10.375399 0.000000 11 C 2.488333 4.469044 5.834446 10.047119 1.555562 12 C 3.591872 2.427778 3.601611 10.461432 1.547728 13 C 4.647755 3.294030 4.151059 11.798184 1.531822 14 C 2.992559 5.403213 6.895962 10.063226 2.546838 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514891 4.082826 4.243669 12.912066 2.561590 17 C 5.450029 3.618740 4.525134 12.160165 2.551340 18 C 1.380665 6.099190 7.854036 6.862616 4.405226 19 C 6.840256 4.972897 4.702931 14.201799 3.854640 20 C 6.787292 4.587621 4.959564 13.510372 3.842477 21 C 6.102301 2.198889 1.322884 12.519969 3.526178 22 C 2.315815 6.493639 7.949222 7.761747 4.760263 23 C 7.360932 5.157856 5.022021 14.446032 4.320756 24 C 2.460670 6.876070 8.793017 5.387731 5.527267 25 C 6.533012 1.321992 1.355538 12.114333 4.072706 26 C 3.739891 8.073919 9.903723 4.831544 6.815688 27 C 2.842161 6.700612 8.798425 4.832249 5.589751 28 C 4.878117 8.966662 10.885113 3.509108 7.921709 29 C 4.226458 7.748200 9.886596 3.508771 6.890845 30 C 5.071104 8.820040 10.876364 2.595985 7.953033 31 C 6.475041 9.979738 12.061826 1.158054 9.283240 32 H 3.328725 4.933641 5.913535 10.941378 2.140798 33 H 3.036097 2.721159 4.204824 9.491028 2.159728 34 H 3.997860 3.302551 3.914443 11.069121 2.200615 35 H 2.752181 5.337384 7.093696 9.272754 2.809998 36 H 4.032607 5.492258 6.787087 11.025747 2.769231 37 H 3.215107 6.409209 7.848713 10.085225 3.494362 38 H 3.798609 2.054952 4.152473 9.742904 1.936758 39 H 5.212531 3.575639 4.906658 11.446096 2.725145 40 H 7.583320 5.776824 5.185194 15.052509 4.715147 41 H 7.523223 5.201954 5.603898 13.908984 4.717967 42 H 6.402022 3.226326 2.155210 13.075822 3.916636 43 H 3.358726 7.324263 8.676917 7.724885 5.770723 44 H 7.266057 2.101914 2.151016 12.363431 4.910838 45 H 4.092528 8.464567 10.136499 5.635980 7.100444 46 H 2.469925 5.935596 8.095262 5.651433 4.806803 47 H 5.842851 9.923456 11.779776 3.488964 8.902716 48 H 4.861741 7.896907 10.098160 3.487767 7.225430 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059707 0.000000 15 C 1.507546 2.889630 3.861743 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840422 4.494163 17 C 3.548722 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425505 5.880543 4.269909 2.216367 19 C 4.441280 4.372692 2.449614 4.853830 5.829522 20 C 4.723230 4.816230 2.436807 4.643014 6.145021 21 C 4.797921 2.527923 3.431162 6.002900 5.394147 22 C 3.914101 4.506453 6.162371 4.777037 2.434717 23 C 5.056885 5.074129 2.788933 5.161704 6.512799 24 C 4.940129 5.573243 7.019834 5.312440 3.585361 25 C 5.598241 3.473893 4.010399 6.515983 6.180259 26 C 6.159328 6.718542 8.317240 6.569417 4.720263 27 C 5.225432 5.825524 7.025063 5.364860 4.127870 28 C 7.354487 7.858213 9.422650 7.643699 5.971466 29 C 6.588823 7.107288 8.299321 6.631918 5.513513 30 C 7.537652 8.026597 9.413857 7.669588 6.301485 31 C 8.921571 9.364598 10.722448 8.981597 7.721615 32 H 1.094993 2.806385 2.643635 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189940 2.642583 34 H 2.721695 1.089874 2.897556 4.203639 3.033782 35 H 2.160619 4.172503 3.509743 1.090490 2.738071 36 H 2.170086 4.239837 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685732 3.766535 3.750308 39 H 3.735351 3.917145 2.133605 3.577873 4.908519 40 H 5.159342 5.044444 3.426075 5.645397 6.479985 41 H 5.604233 5.735564 3.423560 5.339520 6.999166 42 H 4.942059 2.860787 3.752192 6.229823 5.529022 43 H 4.948849 5.364157 7.159071 5.825738 3.494276 44 H 6.457695 4.456990 4.797612 7.243167 7.037808 45 H 6.334165 6.888475 8.583717 6.863481 4.839123 46 H 4.581192 5.216622 6.173978 4.623331 3.728217 47 H 8.291629 8.766149 10.410429 8.612453 6.866413 48 H 7.060598 7.544516 8.550629 6.972539 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767539 0.000000 19 C 1.383901 2.789585 7.991881 0.000000 20 C 2.756200 1.392123 8.106965 2.428094 0.000000 21 C 3.402335 4.185085 6.870481 4.129366 4.804860 22 C 6.652448 7.247170 1.368381 8.008086 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911139 7.745838 1.475048 9.258362 9.116997 25 C 4.534498 4.153200 7.384879 5.130982 4.785559 26 C 9.126024 9.106633 2.508039 10.487486 10.473713 27 C 8.099631 7.516348 2.484433 9.395699 8.888628 28 C 10.322057 10.101077 3.778905 11.674914 11.479501 29 C 9.423143 8.687900 3.763852 10.700847 10.047464 30 C 10.454449 9.913558 4.266656 11.771165 11.286215 31 C 11.808454 11.139266 5.704570 13.109710 12.500539 32 H 2.766012 3.846963 4.314984 3.986056 4.811906 33 H 4.123140 4.470984 3.660373 5.449164 5.722576 34 H 2.941984 4.210032 4.681557 4.229804 5.209819 35 H 4.550994 3.774212 4.071748 5.567065 4.933127 36 H 3.380575 2.959064 5.335419 4.155635 3.803338 37 H 4.574044 4.589829 4.289924 5.531751 5.540670 38 H 3.962584 2.851112 4.918152 5.012436 4.165159 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335807 4.693573 7.095695 3.997749 5.204806 43 H 7.568035 8.282261 2.213722 8.915177 9.545096 44 H 5.408740 4.672474 8.125409 5.877647 5.188087 45 H 9.249412 9.498263 2.735434 10.614258 10.840251 46 H 7.331034 6.551326 2.673530 8.582157 7.912587 47 H 11.258034 11.134452 4.655150 12.619842 12.511572 48 H 9.762354 8.771807 4.633909 10.984354 10.096427 21 22 23 24 25 21 C 0.000000 22 C 6.838252 0.000000 23 C 4.756465 8.826324 0.000000 24 C 7.935201 2.536643 9.768460 0.000000 25 C 2.091578 7.702569 5.217697 8.163430 0.000000 26 C 9.018957 3.022461 11.072257 1.401382 9.328780 27 C 8.101175 3.766797 9.714268 1.400870 7.981360 28 C 10.095407 4.404269 12.175054 2.421977 10.203091 29 C 9.282067 4.948109 10.949104 2.422059 8.982910 30 C 10.213357 5.202953 12.118630 2.791746 10.045097 31 C 11.475763 6.616688 13.395645 4.229677 11.164134 32 H 4.769695 4.230427 4.838902 5.697232 5.924826 33 H 3.245656 3.817520 6.102001 4.693275 3.888716 34 H 2.642700 4.445467 5.187964 5.972852 4.134719 35 H 6.321386 4.870232 5.693601 4.863813 6.510939 36 H 5.984388 5.798426 4.302185 6.375506 6.461829 37 H 6.875082 4.677662 5.930526 5.330734 7.535805 38 H 3.770799 5.622403 5.056713 5.623462 3.250871 39 H 4.680230 7.217221 3.372224 7.354257 4.237597 40 H 4.581633 8.524827 2.163075 9.987069 5.829757 41 H 5.641552 9.388891 2.141564 9.781126 5.299644 42 H 1.081186 6.862546 4.882225 8.274478 3.152496 43 H 7.558065 1.079927 9.796978 2.941675 8.488654 44 H 3.135929 8.551838 5.751149 8.775400 1.080509 45 H 9.163366 2.726807 11.317340 2.162019 9.695086 46 H 7.455927 4.031231 8.803510 2.146726 7.219747 47 H 10.969772 5.068014 13.169673 3.406306 11.139776 48 H 9.611350 5.890366 11.100868 3.406729 9.087238 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805468 6.152681 8.075681 7.531703 8.391816 33 H 5.793267 4.972747 6.892846 6.217101 7.073962 34 H 7.003619 6.440641 8.236083 7.761948 8.569108 35 H 6.184238 4.662840 7.124721 5.846220 6.978722 36 H 7.651233 6.349716 8.708957 7.585302 8.679102 37 H 6.461406 5.534588 7.555057 6.775347 7.690680 38 H 6.962311 5.267864 7.825222 6.357889 7.561295 39 H 8.745053 6.945647 9.631568 8.025270 9.311006 40 H 11.157983 10.231111 12.393775 11.563095 12.578298 41 H 11.162390 9.422325 12.094464 10.502108 11.793583 42 H 9.288480 8.601775 10.444532 9.837346 10.692769 43 H 2.915976 4.304289 4.246653 5.302443 5.276823 44 H 9.947471 8.449342 10.720975 9.341957 10.443059 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399624 3.328941 0.000000 34 H 9.947820 2.561954 1.782522 0.000000 35 H 8.227302 3.061646 4.270111 4.699879 0.000000 36 H 9.963694 2.502273 4.748161 4.521656 1.777465 37 H 9.003278 2.488042 4.909278 4.831444 1.774747 38 H 8.741813 4.038729 2.568320 3.507204 3.450934 39 H 10.467997 4.301453 4.513822 4.670691 3.444671 40 H 13.943337 4.520775 6.127508 4.696194 6.453133 41 H 12.943780 5.786144 6.577150 6.217228 5.484370 42 H 12.001863 4.678393 3.636350 2.534595 6.707228 43 H 6.618872 5.166484 4.632382 5.207305 5.932832 44 H 11.473999 6.864973 4.778354 5.186518 7.124867 45 H 4.587330 6.825718 5.997483 7.007480 6.639664 46 H 4.600625 5.592872 4.469387 5.940881 3.822451 47 H 2.674411 8.950990 7.787409 9.076059 8.139443 48 H 2.673186 8.068164 6.702887 8.301885 6.074574 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964133 4.801385 0.000000 39 H 3.096291 4.633124 2.389500 0.000000 40 H 4.974703 6.200468 5.988233 4.955803 0.000000 41 H 4.460776 6.230386 4.724366 2.501723 4.297704 42 H 6.205011 6.991415 4.582129 5.346056 4.212792 43 H 6.842648 5.654769 6.600745 8.272180 9.365796 44 H 7.148661 8.296912 3.767891 4.598401 6.605085 45 H 7.950927 6.661161 7.482239 9.248846 11.196943 46 H 5.533712 4.945311 4.346736 5.923818 9.469192 47 H 9.689207 8.460573 8.859423 10.691148 13.301586 48 H 7.840830 7.199070 6.450512 8.003916 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127667 0.000000 43 H 10.431288 7.513849 0.000000 44 H 5.502422 4.168940 9.341235 0.000000 45 H 11.600560 9.311153 2.266868 10.393083 0.000000 46 H 8.400479 8.023852 4.774202 7.656105 4.295454 47 H 13.147583 11.272112 4.702545 11.668163 2.461194 48 H 10.446475 10.257106 6.322329 9.331804 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307204993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000560 -0.000003108 -0.000002015 2 9 0.000000484 -0.000002412 -0.000000035 3 9 -0.000000198 0.000001287 0.000000712 4 8 -0.000000425 0.000001386 0.000000647 5 7 0.000000035 -0.000001059 0.000002931 6 7 0.000000305 -0.000000214 -0.000001374 7 7 -0.000000688 -0.000000198 0.000003427 8 7 -0.000000379 -0.000001515 0.000004985 9 7 -0.000000447 0.000002741 -0.000001199 10 6 0.000000315 0.000000014 0.000000313 11 6 0.000000197 -0.000000495 -0.000001515 12 6 0.000000224 -0.000001366 0.000001474 13 6 0.000000024 0.000000436 0.000000293 14 6 -0.000000039 0.000000935 -0.000002801 15 6 0.000000281 -0.000001130 -0.000001650 16 6 0.000000038 -0.000000964 0.000000419 17 6 -0.000000678 0.000001961 0.000000414 18 6 0.000000349 -0.000001017 -0.000001915 19 6 -0.000000014 -0.000000593 0.000000157 20 6 -0.000000539 0.000002217 0.000000919 21 6 0.000000353 -0.000001783 0.000004322 22 6 0.000000854 -0.000002783 -0.000002027 23 6 -0.000000205 0.000001026 0.000000403 24 6 0.000000193 -0.000000335 -0.000001551 25 6 0.000000194 0.000000538 0.000005861 26 6 0.000000174 -0.000001157 -0.000002113 27 6 -0.000000273 0.000001305 -0.000000925 28 6 0.000000136 -0.000000477 -0.000001644 29 6 -0.000000567 0.000002135 -0.000000996 30 6 -0.000000190 0.000001275 -0.000001454 31 6 -0.000000213 0.000002190 -0.000001288 32 1 0.000000433 -0.000001426 -0.000001935 33 1 0.000000173 -0.000001419 0.000001608 34 1 0.000000439 -0.000002637 0.000001065 35 1 -0.000000264 0.000002027 -0.000002378 36 1 -0.000000155 0.000001474 -0.000002690 37 1 0.000000102 0.000000684 -0.000004014 38 1 -0.000000468 0.000001550 0.000001923 39 1 -0.000000584 0.000002890 0.000000880 40 1 0.000000355 -0.000001590 0.000000125 41 1 -0.000000764 0.000003463 0.000001081 42 1 0.000000426 -0.000003118 0.000003512 43 1 0.000000958 -0.000003724 -0.000002069 44 1 -0.000000617 0.000000998 0.000006199 45 1 0.000000661 -0.000002417 -0.000002501 46 1 -0.000000321 0.000001993 -0.000000751 47 1 0.000000409 -0.000001015 -0.000002251 48 1 -0.000000643 0.000003428 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001721 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 0.000000095 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 4.55D-12 DEPred=-1.52D-11 R=-2.99D-01 Trust test=-2.99D-01 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.24519084D-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: 0.23744 0.76256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 0.00000 -0.00000 0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.180182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550211 2.613109 2 9 0 -3.555641 -0.925053 1.740159 3 9 0 -6.938565 -0.986903 -1.491874 4 8 0 -0.783425 0.307280 -1.221401 5 7 0 -2.204360 2.004700 0.784779 6 7 0 1.569345 -1.036722 0.238607 7 7 0 -1.995108 2.742737 -0.324945 8 7 0 -3.830427 3.466177 0.764845 9 7 0 8.697229 0.779560 -1.731507 10 6 0 -1.506737 -0.179290 -0.116402 11 6 0 -0.867492 -1.537580 0.291263 12 6 0 -1.388224 0.834173 1.047345 13 6 0 -2.976245 -0.397453 -0.489806 14 6 0 -0.783594 -2.491034 -0.903354 15 6 0 0.498883 -1.349170 0.899718 16 6 0 -3.934664 -0.764743 0.452948 17 6 0 -3.420152 -0.237139 -1.803064 18 6 0 2.669325 -0.932461 1.066501 19 6 0 -5.270033 -0.968942 0.152489 20 6 0 -4.751854 -0.432994 -2.158331 21 6 0 -3.307305 2.438471 1.413063 22 6 0 2.416520 -1.173435 2.389561 23 6 0 -5.651662 -0.795631 -1.169325 24 6 0 3.974134 -0.574150 0.479260 25 6 0 -2.994024 3.608052 -0.292408 26 6 0 5.158280 -0.666263 1.223024 27 6 0 4.034628 -0.132299 -0.848725 28 6 0 6.375589 -0.316950 0.660459 29 6 0 5.247477 0.218024 -1.422694 30 6 0 6.421310 0.127358 -0.666630 31 6 0 7.682000 0.488609 -1.256378 32 1 0 -1.519270 -1.969132 1.058046 33 1 0 -0.343975 1.144546 1.132544 34 1 0 -1.719497 0.407368 1.993876 35 1 0 -0.125531 -2.073273 -1.665980 36 1 0 -1.773745 -2.651109 -1.336014 37 1 0 -0.383473 -3.455176 -0.582681 38 1 0 -1.026872 1.242021 -1.341406 39 1 0 -2.694946 0.040096 -2.559031 40 1 0 -5.980308 -1.249793 0.919843 41 1 0 -5.093311 -0.309561 -3.178871 42 1 0 -3.675433 1.985372 2.323088 43 1 0 3.095858 -1.143131 3.228503 44 1 0 -3.115516 4.364838 -1.053996 45 1 0 5.135493 -1.024515 2.246387 46 1 0 3.117840 -0.065153 -1.422348 47 1 0 7.289731 -0.391436 1.238441 48 1 0 5.291184 0.562133 -2.449911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531029 4.239654 6.295540 0.000000 5 N 4.975612 3.364843 6.045291 2.987482 0.000000 6 N 2.561240 5.341592 8.682257 3.077903 4.877437 7 N 5.885750 4.489166 6.301564 2.864133 1.349064 8 N 7.045237 4.506623 5.880750 4.817470 2.186414 9 N 9.345177 12.848773 15.737086 9.506106 11.255101 10 C 3.802553 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351437 2.387200 3.818183 12 C 3.569856 2.876207 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826785 14 C 3.953185 4.138200 6.363367 2.816330 5.007993 15 C 1.744521 4.162377 7.820907 2.981155 4.309197 16 C 5.225501 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261315 9.942826 4.323532 5.697287 19 C 6.536944 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592818 21 C 5.820456 3.388504 5.775630 4.225204 1.341412 22 C 1.715252 6.012497 10.130052 5.046901 5.833386 23 C 7.480777 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642677 11.096970 5.128697 6.702059 25 C 7.009180 4.999579 6.173471 4.079813 2.086778 26 C 4.698377 8.733087 12.401901 6.498219 7.844397 27 C 4.972928 8.058720 11.025197 4.852397 6.794121 28 C 6.073655 10.008240 13.503632 7.428495 8.889378 29 C 6.290336 9.423648 12.245663 6.034920 7.974648 30 C 6.755900 10.316964 13.431637 7.228301 8.946126 31 C 8.189583 11.715897 14.696718 8.467438 10.208083 32 H 2.789338 2.387924 6.069236 3.304451 4.041703 33 H 3.266266 3.868751 7.410754 2.536767 2.078903 34 H 3.217818 2.282793 6.429084 3.350262 2.061184 35 H 4.400581 4.968485 6.901300 2.509484 5.192072 36 H 4.818516 3.951868 5.428558 3.121848 5.134175 37 H 3.891696 4.675442 7.063161 3.837187 5.915727 38 H 5.159563 4.537282 6.319720 0.973349 2.547316 39 H 6.419039 4.489471 4.494647 2.348309 3.909145 40 H 6.954449 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423318 42 H 5.678135 2.970645 5.834071 4.872690 2.128573 43 H 2.451378 6.819469 11.090357 6.078994 6.631209 44 H 7.964976 5.998663 6.591553 4.682996 3.127547 45 H 4.424012 8.706433 12.639577 6.988048 8.073777 46 H 4.904937 7.434798 10.098799 3.924150 6.122215 47 H 6.774502 10.870076 14.500124 8.468463 9.802297 48 H 7.116493 9.901249 12.364632 6.202827 8.290199 6 7 8 9 10 6 N 0.000000 7 N 5.225631 0.000000 8 N 7.050571 2.253753 0.000000 9 N 7.614917 10.961685 13.053422 0.000000 10 C 3.213020 2.969889 4.411979 10.375397 0.000000 11 C 2.488334 4.469043 5.834453 10.047120 1.555562 12 C 3.591868 2.427778 3.601611 10.461422 1.547727 13 C 4.647756 3.294025 4.151073 11.798184 1.531822 14 C 2.992561 5.403210 6.895972 10.063231 2.546838 15 C 1.296372 4.946058 6.476780 8.869482 2.534488 16 C 5.514891 4.082819 4.243681 12.912065 2.561590 17 C 5.450030 3.618735 4.525155 12.160169 2.551339 18 C 1.380664 6.099191 7.854029 6.862616 4.405226 19 C 6.840256 4.972890 4.702948 14.201799 3.854640 20 C 6.787293 4.587616 4.959588 13.510377 3.842477 21 C 6.102296 2.198889 1.322884 12.519949 3.526185 22 C 2.315815 6.493644 7.949216 7.761745 4.760264 23 C 7.360933 5.157850 5.022043 14.446035 4.320756 24 C 2.460670 6.876069 8.793006 5.387731 5.527266 25 C 6.533011 1.321992 1.355537 12.114320 4.072710 26 C 3.739889 8.073936 9.903728 4.831544 6.815691 27 C 2.842164 6.700589 8.798393 4.832249 5.589743 28 C 4.878116 8.966675 10.885113 3.509109 7.921712 29 C 4.226460 7.748178 9.886564 3.508771 6.890839 30 C 5.071104 8.820036 10.876347 2.595985 7.953031 31 C 6.475042 9.979733 12.061808 1.158054 9.283238 32 H 3.328725 4.933639 5.913543 10.941378 2.140798 33 H 3.036091 2.721163 4.204820 9.491015 2.159728 34 H 3.997855 3.302551 3.914442 11.069109 2.200615 35 H 2.752180 5.337382 7.093706 9.272758 2.809999 36 H 4.032608 5.492253 6.787101 11.025751 2.769230 37 H 3.215110 6.409206 7.848722 10.085234 3.494362 38 H 3.798612 2.054950 4.152478 9.742904 1.936758 39 H 5.212532 3.575637 4.906678 11.446102 2.725144 40 H 7.583320 5.776817 5.185208 15.052508 4.715148 41 H 7.523225 5.201950 5.603925 13.908991 4.717967 42 H 6.402016 3.226326 2.155210 13.075797 3.916646 43 H 3.358726 7.324267 8.676909 7.724881 5.770723 44 H 7.266057 2.101914 2.151016 12.363421 4.910841 45 H 4.092523 8.464597 10.136518 5.635981 7.100450 46 H 2.469931 5.935552 8.095215 5.651433 4.806790 47 H 5.842848 9.923479 11.779786 3.488965 8.902721 48 H 4.861744 7.896870 10.098114 3.487767 7.225421 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425501 5.880542 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853834 5.829521 20 C 4.723228 4.816231 2.436807 4.643014 6.145021 21 C 4.797927 2.527923 3.431177 6.002910 5.394146 22 C 3.914102 4.506452 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573237 7.019834 5.312442 3.585361 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159326 6.718547 8.317243 6.569409 4.720261 27 C 5.225435 5.825502 7.025060 5.364875 4.127872 28 C 7.354486 7.858215 9.422653 7.643693 5.971465 29 C 6.588826 7.107267 8.299318 6.631932 5.513514 30 C 7.537652 8.026587 9.413858 7.669592 6.301485 31 C 8.921572 9.364588 10.722449 8.981602 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897556 4.203640 3.033779 35 H 2.160619 4.172502 3.509747 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766533 3.750311 39 H 3.735348 3.917146 2.133605 3.577870 4.908518 40 H 5.159343 5.044444 3.426075 5.645402 6.479984 41 H 5.604231 5.735565 3.423560 5.339519 6.999165 42 H 4.942068 2.860788 3.752212 6.229837 5.529020 43 H 4.948849 5.364156 7.159070 5.825738 3.494276 44 H 6.457698 4.456991 4.797616 7.243171 7.037810 45 H 6.334160 6.888491 8.583720 6.863464 4.839119 46 H 4.581198 5.216587 6.173972 4.623358 3.728220 47 H 8.291627 8.766158 10.410433 8.612443 6.866411 48 H 7.060603 7.544488 8.550626 6.972560 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402349 4.185104 6.870472 4.129384 4.804882 22 C 6.652446 7.247171 1.368380 8.008084 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745840 1.475048 9.258362 9.116999 25 C 4.534501 4.153211 7.384877 5.130987 4.785571 26 C 9.126025 9.106637 2.508039 10.487486 10.473716 27 C 8.099627 7.516349 2.484433 9.395697 8.888631 28 C 10.322058 10.101081 3.778905 11.674915 11.479505 29 C 9.423140 8.687902 3.763852 10.700846 10.047467 30 C 10.454448 9.913561 4.266656 11.771165 11.286219 31 C 11.808453 11.139270 5.704570 13.109711 12.500543 32 H 2.766012 3.846960 4.314984 3.986055 4.811902 33 H 4.123140 4.470985 3.660368 5.449164 5.722577 34 H 2.941984 4.210032 4.681551 4.229804 5.209820 35 H 4.551000 3.774216 4.071747 5.567071 4.933132 36 H 3.380582 2.959061 5.335419 4.155642 3.803337 37 H 4.574048 4.589827 4.289926 5.531754 5.540669 38 H 3.962583 2.851110 4.918156 5.012434 4.165157 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335829 4.693597 7.095682 3.997776 5.204834 43 H 7.568032 8.282262 2.213721 8.915174 9.545096 44 H 5.408742 4.672483 8.125409 5.877649 5.188097 45 H 9.249414 9.498267 2.735433 10.614258 10.840253 46 H 7.331028 6.551325 2.673530 8.582153 7.912589 47 H 11.258036 11.134457 4.655150 12.619844 12.511577 48 H 9.762349 8.771808 4.633909 10.984352 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756486 8.826322 0.000000 24 C 7.935189 2.536642 9.768461 0.000000 25 C 2.091578 7.702569 5.217706 8.163425 0.000000 26 C 9.018958 3.022462 11.072258 1.401382 9.328792 27 C 8.101144 3.766794 9.714269 1.400870 7.981333 28 C 10.095404 4.404269 12.175057 2.421977 10.203100 29 C 9.282036 4.948107 10.949106 2.422059 8.982882 30 C 10.213340 5.202951 12.118632 2.791746 10.045087 31 C 11.475743 6.616686 13.395648 4.229677 11.164123 32 H 4.769703 4.230427 4.838899 5.697232 5.924830 33 H 3.245652 3.817520 6.102002 4.693268 3.888716 34 H 2.642699 4.445463 5.187964 5.972844 4.134719 35 H 6.321394 4.870231 5.693607 4.863813 6.510945 36 H 5.984401 5.798426 4.302188 6.375507 6.461834 37 H 6.875090 4.677663 5.930526 5.330738 7.535810 38 H 3.770804 5.622410 5.056710 5.623465 3.250875 39 H 4.680248 7.217223 3.372224 7.354260 4.237610 40 H 4.581648 8.524824 2.163075 9.987068 5.829760 41 H 5.641575 9.388891 2.141564 9.781129 5.299658 42 H 1.081186 6.862534 4.882254 8.274462 3.152496 43 H 7.558054 1.079927 9.796976 2.941674 8.488652 44 H 3.135929 8.551840 5.751155 8.775398 1.080509 45 H 9.163380 2.726810 11.317340 2.162018 9.695113 46 H 7.455882 4.031227 8.803510 2.146726 7.219701 47 H 10.969778 5.068015 13.169675 3.406306 11.139794 48 H 9.611307 5.890363 11.100870 3.406729 9.087195 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152684 8.075678 7.531706 8.391817 33 H 5.793274 4.972719 6.892850 6.217075 7.073950 34 H 7.003621 6.440620 8.236082 7.761928 8.569097 35 H 6.184228 4.662855 7.124714 5.846233 6.978725 36 H 7.651226 6.349729 8.708952 7.585314 8.679105 37 H 6.461396 5.534611 7.555050 6.775369 7.690687 38 H 6.962324 5.267853 7.825234 6.357879 7.561297 39 H 8.745058 6.945649 9.631573 8.025273 9.311010 40 H 11.157982 10.231108 12.393775 11.563093 12.578297 41 H 11.162394 9.422329 12.094469 10.502114 11.793589 42 H 9.288476 8.601743 10.444523 9.837313 10.692747 43 H 2.915979 4.304284 4.246653 5.302437 5.276820 44 H 9.947487 8.449316 10.720987 9.341930 10.443052 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399611 3.328943 0.000000 34 H 9.947808 2.561956 1.782522 0.000000 35 H 8.227305 3.061646 4.270107 4.699878 0.000000 36 H 9.963698 2.502274 4.748160 4.521658 1.777465 37 H 9.003286 2.488041 4.909277 4.831444 1.774747 38 H 8.741814 4.038729 2.568322 3.507204 3.450933 39 H 10.468002 4.301449 4.513823 4.670691 3.444672 40 H 13.943336 4.520775 6.127508 4.696194 6.453140 41 H 12.943787 5.786140 6.577152 6.217228 5.484374 42 H 12.001839 4.678404 3.636344 2.534594 6.707240 43 H 6.618869 5.166485 4.632382 5.207301 5.932830 44 H 11.473990 6.864976 4.778355 5.186518 7.124872 45 H 4.587330 6.825711 5.997503 7.007492 6.639645 46 H 4.600625 5.592878 4.469341 5.940850 3.822480 47 H 2.674411 8.950987 7.787420 9.076064 8.139432 48 H 2.673186 8.068169 6.702851 8.301858 6.074596 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096283 4.633119 2.389499 0.000000 40 H 4.974711 6.200472 5.988231 4.955803 0.000000 41 H 4.460772 6.230383 4.724364 2.501723 4.297704 42 H 6.205030 6.991427 4.582135 5.346077 4.212818 43 H 6.842649 5.654770 6.600751 8.272181 9.365793 44 H 7.148664 8.296916 3.767894 4.598413 6.605085 45 H 7.950911 6.661136 7.482258 9.248850 11.196942 46 H 5.533735 4.945350 4.346711 5.923817 9.469188 47 H 9.689197 8.460558 8.859440 10.691154 13.301586 48 H 7.840849 7.199101 6.450494 8.003918 11.903145 41 42 43 44 45 41 H 0.000000 42 H 6.127696 0.000000 43 H 10.431288 7.513833 0.000000 44 H 5.502434 4.168940 9.341235 0.000000 45 H 11.600562 9.311161 2.266878 10.393113 0.000000 46 H 8.400483 8.023809 4.774195 7.656058 4.295454 47 H 13.147588 11.272111 4.702548 11.668186 2.461195 48 H 10.446482 10.257064 6.322322 9.331761 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304151124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1537. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2402 727. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000781 -0.000003052 -0.000001971 2 9 0.000000496 -0.000002414 -0.000000155 3 9 -0.000000361 0.000001270 0.000000643 4 8 -0.000000318 0.000001413 0.000000665 5 7 0.000000014 -0.000001161 0.000003195 6 7 0.000000103 -0.000000137 -0.000001563 7 7 -0.000000244 0.000000180 0.000003992 8 7 -0.000000090 -0.000001310 0.000005270 9 7 -0.000000549 0.000002737 -0.000001131 10 6 -0.000000080 -0.000000019 0.000000294 11 6 0.000000146 -0.000000421 -0.000001569 12 6 0.000000201 -0.000001389 0.000001466 13 6 -0.000000191 0.000000324 0.000000370 14 6 -0.000000049 0.000001003 -0.000002751 15 6 0.000000383 -0.000001174 -0.000001695 16 6 0.000000251 -0.000000851 0.000000113 17 6 -0.000000357 0.000001925 0.000000799 18 6 0.000000274 -0.000001095 -0.000001665 19 6 0.000000151 -0.000000607 0.000000298 20 6 -0.000000514 0.000002267 0.000000731 21 6 0.000000255 -0.000001985 0.000003868 22 6 0.000000712 -0.000002862 -0.000001915 23 6 -0.000000238 0.000000979 0.000000624 24 6 0.000000189 -0.000000297 -0.000001613 25 6 -0.000000409 0.000000203 0.000005336 26 6 0.000000411 -0.000001108 -0.000002010 27 6 -0.000000203 0.000001324 -0.000001142 28 6 0.000000160 -0.000000353 -0.000001867 29 6 -0.000000392 0.000002090 -0.000000969 30 6 -0.000000240 0.000001264 -0.000001354 31 6 -0.000000244 0.000002123 -0.000001313 32 1 0.000000429 -0.000001424 -0.000001908 33 1 0.000000199 -0.000001434 0.000001598 34 1 0.000000482 -0.000002587 0.000001029 35 1 -0.000000270 0.000002003 -0.000002393 36 1 -0.000000130 0.000001476 -0.000002682 37 1 0.000000111 0.000000657 -0.000004022 38 1 -0.000000432 0.000001543 0.000001876 39 1 -0.000000666 0.000002906 0.000000835 40 1 0.000000321 -0.000001600 0.000000100 41 1 -0.000000801 0.000003484 0.000001003 42 1 0.000000436 -0.000003132 0.000003451 43 1 0.000000903 -0.000003746 -0.000002098 44 1 -0.000000595 0.000001032 0.000006225 45 1 0.000000642 -0.000002369 -0.000002441 46 1 -0.000000355 0.000001938 -0.000000769 47 1 0.000000343 -0.000000973 -0.000002223 48 1 -0.000000663 0.000003359 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000028 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 1.73D-11 DEPred=-5.18D-11 R=-3.34D-01 Trust test=-3.34D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.58308637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77762 0.22238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 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0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 -0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 -0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 -0.00000 -0.00000 -0.00000 -3.12063 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.482703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550210 2.613108 2 9 0 -3.555640 -0.925056 1.740158 3 9 0 -6.938567 -0.986902 -1.491873 4 8 0 -0.783426 0.307281 -1.221402 5 7 0 -2.204359 2.004699 0.784781 6 7 0 1.569344 -1.036721 0.238606 7 7 0 -1.995108 2.742737 -0.324943 8 7 0 -3.830424 3.466178 0.764851 9 7 0 8.697230 0.779559 -1.731506 10 6 0 -1.506737 -0.179291 -0.116403 11 6 0 -0.867492 -1.537580 0.291260 12 6 0 -1.388223 0.834172 1.047345 13 6 0 -2.976245 -0.397453 -0.489807 14 6 0 -0.783593 -2.491033 -0.903358 15 6 0 0.498883 -1.349171 0.899716 16 6 0 -3.934664 -0.764744 0.452948 17 6 0 -3.420153 -0.237137 -1.803064 18 6 0 2.669324 -0.932461 1.066501 19 6 0 -5.270033 -0.968942 0.152489 20 6 0 -4.751856 -0.432992 -2.158331 21 6 0 -3.307302 2.438471 1.413068 22 6 0 2.416519 -1.173436 2.389560 23 6 0 -5.651663 -0.795630 -1.169324 24 6 0 3.974134 -0.574149 0.479260 25 6 0 -2.994022 3.608054 -0.292403 26 6 0 5.158278 -0.666251 1.223028 27 6 0 4.034630 -0.132310 -0.848729 28 6 0 6.375587 -0.316939 0.660463 29 6 0 5.247479 0.218012 -1.422698 30 6 0 6.421310 0.127357 -0.666629 31 6 0 7.682000 0.488608 -1.256377 32 1 0 -1.519270 -1.969133 1.058043 33 1 0 -0.343975 1.144544 1.132544 34 1 0 -1.719496 0.407365 1.993875 35 1 0 -0.125530 -2.073271 -1.665983 36 1 0 -1.773744 -2.651109 -1.336018 37 1 0 -0.383472 -3.455176 -0.582686 38 1 0 -1.026873 1.242022 -1.341406 39 1 0 -2.694948 0.040099 -2.559031 40 1 0 -5.980308 -1.249794 0.919843 41 1 0 -5.093314 -0.309558 -3.178871 42 1 0 -3.675430 1.985371 2.323092 43 1 0 3.095857 -1.143134 3.228502 44 1 0 -3.115515 4.364841 -1.053989 45 1 0 5.135490 -1.024493 2.246395 46 1 0 3.117843 -0.065173 -1.422356 47 1 0 7.289727 -0.391415 1.238449 48 1 0 5.291188 0.562112 -2.449917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531029 4.239654 6.295540 0.000000 5 N 4.975608 3.364843 6.045291 2.987482 0.000000 6 N 2.561240 5.341591 8.682257 3.077904 4.877436 7 N 5.885747 4.489166 6.301564 2.864134 1.349064 8 N 7.045232 4.506625 5.880754 4.817471 2.186414 9 N 9.345177 12.848774 15.737088 9.506107 11.255101 10 C 3.802552 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569853 2.876207 6.369478 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826786 14 C 3.953186 4.138201 6.363369 2.816329 5.007993 15 C 1.744521 4.162376 7.820907 2.981155 4.309196 16 C 5.225498 1.351396 3.585403 3.725988 3.282359 17 C 6.219728 3.611926 3.610847 2.754460 3.633308 18 C 2.534987 6.261314 9.942827 4.323533 5.697286 19 C 6.536942 2.337041 2.342702 4.862712 4.317487 20 C 7.373945 4.107466 2.352166 4.144186 4.592819 21 C 5.820451 3.388506 5.775633 4.225205 1.341412 22 C 1.715252 6.012496 10.130052 5.046902 5.833385 23 C 7.480775 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642676 11.096971 5.128698 6.702058 25 C 7.009176 4.999581 6.173474 4.079814 2.086778 26 C 4.698377 8.733085 12.401901 6.498218 7.844390 27 C 4.972929 8.058721 11.025199 4.852400 6.794126 28 C 6.073655 10.008238 13.503633 7.428495 8.889372 29 C 6.290336 9.423650 12.245665 6.034923 7.974654 30 C 6.755900 10.316964 13.431638 7.228303 8.946126 31 C 8.189583 11.715897 14.696720 8.467440 10.208083 32 H 2.789338 2.387924 6.069236 3.304451 4.041703 33 H 3.266263 3.868751 7.410754 2.536767 2.078903 34 H 3.217814 2.282792 6.429084 3.350262 2.061184 35 H 4.400582 4.968486 6.901303 2.509483 5.192073 36 H 4.818517 3.951870 5.428560 3.121848 5.134176 37 H 3.891698 4.675442 7.063162 3.837186 5.915727 38 H 5.159562 4.537282 6.319720 0.973349 2.547317 39 H 6.419038 4.489471 4.494647 2.348309 3.909145 40 H 6.954446 2.580191 2.608400 5.832409 4.986758 41 H 8.326221 5.190388 2.590311 4.773605 5.423318 42 H 5.678130 2.970648 5.834075 4.872691 2.128573 43 H 2.451377 6.819467 11.090356 6.078995 6.631208 44 H 7.964972 5.998665 6.591556 4.682997 3.127547 45 H 4.424012 8.706429 12.639577 6.988047 8.073766 46 H 4.904937 7.434802 10.098802 3.924156 6.122227 47 H 6.774502 10.870073 14.500125 8.468462 9.802289 48 H 7.116494 9.901251 12.364635 6.202832 8.290209 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050570 2.253753 0.000000 9 N 7.614917 10.961686 13.053422 0.000000 10 C 3.213020 2.969889 4.411981 10.375398 0.000000 11 C 2.488334 4.469043 5.834454 10.047120 1.555562 12 C 3.591866 2.427778 3.601611 10.461422 1.547727 13 C 4.647756 3.294025 4.151076 11.798186 1.531823 14 C 2.992561 5.403210 6.895974 10.063230 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514891 4.082820 4.243684 12.912066 2.561590 17 C 5.450031 3.618735 4.525158 12.160171 2.551339 18 C 1.380664 6.099190 7.854027 6.862616 4.405225 19 C 6.840256 4.972891 4.702952 14.201800 3.854640 20 C 6.787294 4.587616 4.959592 13.510379 3.842477 21 C 6.102295 2.198889 1.322884 12.519949 3.526187 22 C 2.315815 6.493643 7.949214 7.761746 4.760264 23 C 7.360934 5.157850 5.022047 14.446037 4.320756 24 C 2.460670 6.876069 8.793004 5.387731 5.527266 25 C 6.533011 1.321992 1.355537 12.114321 4.072712 26 C 3.739890 8.073930 9.903719 4.831544 6.815690 27 C 2.842163 6.700596 8.798400 4.832249 5.589746 28 C 4.878116 8.966670 10.885106 3.509109 7.921711 29 C 4.226459 7.748185 9.886570 3.508771 6.890841 30 C 5.071104 8.820037 10.876346 2.595985 7.953032 31 C 6.475042 9.979734 12.061808 1.158054 9.283239 32 H 3.328725 4.933639 5.913544 10.941378 2.140798 33 H 3.036089 2.721163 4.204820 9.491015 2.159728 34 H 3.997853 3.302551 3.914442 11.069109 2.200615 35 H 2.752180 5.337382 7.093708 9.272757 2.809999 36 H 4.032608 5.492253 6.787104 11.025751 2.769230 37 H 3.215111 6.409206 7.848724 10.085233 3.494362 38 H 3.798612 2.054951 4.152480 9.742906 1.936758 39 H 5.212533 3.575637 4.906681 11.446104 2.725144 40 H 7.583319 5.776817 5.185211 15.052509 4.715148 41 H 7.523226 5.201950 5.603928 13.908994 4.717967 42 H 6.402014 3.226326 2.155210 13.075796 3.916647 43 H 3.358726 7.324267 8.676906 7.724882 5.770723 44 H 7.266057 2.101914 2.151016 12.363422 4.910842 45 H 4.092525 8.464587 10.136504 5.635981 7.100448 46 H 2.469929 5.935566 8.095229 5.651433 4.806795 47 H 5.842849 9.923471 11.779775 3.488965 8.902719 48 H 4.861743 7.896882 10.098126 3.487767 7.225424 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889627 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840428 4.494162 17 C 3.548721 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425500 5.880543 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723229 4.816231 2.436807 4.643016 6.145021 21 C 4.797928 2.527923 3.431180 6.002911 5.394145 22 C 3.914102 4.506451 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512799 24 C 4.940130 5.573236 7.019835 5.312442 3.585361 25 C 5.598245 3.473894 4.010408 6.515991 6.180260 26 C 6.159327 6.718542 8.317242 6.569412 4.720262 27 C 5.225434 5.825506 7.025063 5.364870 4.127871 28 C 7.354487 7.858211 9.422652 7.643696 5.971466 29 C 6.588826 7.107271 8.299321 6.631928 5.513514 30 C 7.537652 8.026587 9.413859 7.669592 6.301485 31 C 8.921572 9.364588 10.722450 8.981601 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642581 34 H 2.721695 1.089874 2.897555 4.203640 3.033778 35 H 2.160619 4.172501 3.509749 1.090490 2.738070 36 H 2.170086 4.239838 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766533 3.750312 39 H 3.735348 3.917145 2.133605 3.577871 4.908519 40 H 5.159343 5.044443 3.426075 5.645403 6.479984 41 H 5.604232 5.735565 3.423561 5.339521 6.999166 42 H 4.942069 2.860788 3.752214 6.229839 5.529019 43 H 4.948849 5.364155 7.159070 5.825738 3.494276 44 H 6.457699 4.456991 4.797618 7.243173 7.037810 45 H 6.334162 6.888482 8.583719 6.863470 4.839120 46 H 4.581196 5.216596 6.173975 4.623350 3.728220 47 H 8.291628 8.766151 10.410432 8.612447 6.866412 48 H 7.060602 7.544494 8.550629 6.972554 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767541 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402352 4.185107 6.870470 4.129387 4.804885 22 C 6.652445 7.247171 1.368380 8.008083 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745841 1.475048 9.258362 9.117000 25 C 4.534503 4.153214 7.384876 5.130989 4.785574 26 C 9.126024 9.106637 2.508039 10.487485 10.473717 27 C 8.099629 7.516351 2.484433 9.395699 8.888633 28 C 10.322057 10.101082 3.778905 11.674914 11.479506 29 C 9.423142 8.687905 3.763852 10.700848 10.047470 30 C 10.454448 9.913563 4.266656 11.771165 11.286221 31 C 11.808453 11.139272 5.704570 13.109711 12.500546 32 H 2.766012 3.846960 4.314984 3.986055 4.811902 33 H 4.123140 4.470985 3.660366 5.449164 5.722577 34 H 2.941983 4.210031 4.681549 4.229803 5.209819 35 H 4.551001 3.774218 4.071747 5.567073 4.933134 36 H 3.380583 2.959063 5.335419 4.155644 3.803339 37 H 4.574048 4.589828 4.289927 5.531755 5.540670 38 H 3.962583 2.851110 4.918156 5.012434 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335833 4.693599 7.095679 3.997780 5.204837 43 H 7.568031 8.282262 2.213721 8.915173 9.545096 44 H 5.408744 4.672486 8.125408 5.877651 5.188100 45 H 9.249411 9.498267 2.735433 10.614256 10.840253 46 H 7.331031 6.551329 2.673530 8.582156 7.912592 47 H 11.258035 11.134458 4.655150 12.619843 12.511577 48 H 9.762352 8.771812 4.633909 10.984355 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838241 0.000000 23 C 4.756489 8.826322 0.000000 24 C 7.935187 2.536642 9.768462 0.000000 25 C 2.091578 7.702567 5.217709 8.163424 0.000000 26 C 9.018950 3.022461 11.072258 1.401382 9.328784 27 C 8.101149 3.766795 9.714271 1.400870 7.981340 28 C 10.095397 4.404269 12.175057 2.421977 10.203093 29 C 9.282041 4.948108 10.949108 2.422059 8.982889 30 C 10.213339 5.202952 12.118634 2.791746 10.045088 31 C 11.475743 6.616687 13.395650 4.229677 11.164124 32 H 4.769704 4.230427 4.838899 5.697232 5.924831 33 H 3.245651 3.817519 6.102002 4.693266 3.888715 34 H 2.642699 4.445461 5.187963 5.972843 4.134719 35 H 6.321396 4.870231 5.693609 4.863813 6.510947 36 H 5.984404 5.798427 4.302191 6.375507 6.461837 37 H 6.875092 4.677663 5.930528 5.330738 7.535812 38 H 3.770805 5.622410 5.056710 5.623466 3.250876 39 H 4.680250 7.217224 3.372224 7.354261 4.237612 40 H 4.581651 8.524822 2.163075 9.987067 5.829763 41 H 5.641578 9.388892 2.141564 9.781131 5.299661 42 H 1.081186 6.862531 4.882258 8.274460 3.152496 43 H 7.558051 1.079927 9.796976 2.941674 8.488651 44 H 3.135929 8.551839 5.751158 8.775397 1.080509 45 H 9.163367 2.726808 11.317340 2.162018 9.695100 46 H 7.455894 4.031228 8.803512 2.146726 7.219716 47 H 10.969767 5.068014 13.169675 3.406306 11.139784 48 H 9.611317 5.890364 11.100873 3.406729 9.087208 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805466 6.152683 8.075679 7.531705 8.391816 33 H 5.793268 4.972724 6.892844 6.217079 7.073950 34 H 7.003616 6.440623 8.236078 7.761931 8.569097 35 H 6.184231 4.662850 7.124716 5.846229 6.978724 36 H 7.651229 6.349725 8.708954 7.585311 8.679105 37 H 6.461401 5.534605 7.555054 6.775363 7.690686 38 H 6.962321 5.267859 7.825232 6.357885 7.561298 39 H 8.745059 6.945652 9.631574 8.025276 9.311013 40 H 11.157980 10.231110 12.393774 11.563094 12.578297 41 H 11.162395 9.422332 12.094471 10.502117 11.793592 42 H 9.288468 8.601747 10.444516 9.837317 10.692745 43 H 2.915977 4.304286 4.246652 5.302439 5.276821 44 H 9.947479 8.449324 10.720981 9.341938 10.443053 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399611 3.328943 0.000000 34 H 9.947808 2.561956 1.782522 0.000000 35 H 8.227304 3.061646 4.270107 4.699878 0.000000 36 H 9.963697 2.502274 4.748160 4.521658 1.777465 37 H 9.003285 2.488041 4.909277 4.831444 1.774747 38 H 8.741816 4.038729 2.568322 3.507204 3.450933 39 H 10.468005 4.301448 4.513823 4.670690 3.444673 40 H 13.943337 4.520775 6.127508 4.696194 6.453141 41 H 12.943790 5.786140 6.577152 6.217228 5.484376 42 H 12.001838 4.678406 3.636343 2.534593 6.707242 43 H 6.618870 5.166485 4.632381 5.207300 5.932830 44 H 11.473992 6.864977 4.778355 5.186518 7.124875 45 H 4.587330 6.825713 5.997493 7.007483 6.639651 46 H 4.600625 5.592876 4.469352 5.940857 3.822471 47 H 2.674412 8.950988 7.787413 9.076058 8.139436 48 H 2.673186 8.068168 6.702859 8.301864 6.074589 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096284 4.633120 2.389499 0.000000 40 H 4.974713 6.200473 5.988231 4.955803 0.000000 41 H 4.460774 6.230385 4.724364 2.501723 4.297704 42 H 6.205034 6.991429 4.582136 5.346079 4.212822 43 H 6.842649 5.654769 6.600752 8.272182 9.365791 44 H 7.148667 8.296918 3.767895 4.598415 6.605088 45 H 7.950916 6.661145 7.482254 9.248850 11.196940 46 H 5.533728 4.945339 4.346721 5.923821 9.469191 47 H 9.689201 8.460565 8.859436 10.691155 13.301585 48 H 7.840843 7.199092 6.450502 8.003922 11.903147 41 42 43 44 45 41 H 0.000000 42 H 6.127699 0.000000 43 H 10.431288 7.513829 0.000000 44 H 5.502437 4.168940 9.341234 0.000000 45 H 11.600563 9.311148 2.266873 10.393100 0.000000 46 H 8.400486 8.023819 4.774197 7.656074 4.295454 47 H 13.147590 11.272100 4.702546 11.668175 2.461195 48 H 10.446486 10.257072 6.322325 9.331775 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303360117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2135. 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 4.00D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2356 2249. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000841 -0.000003354 -0.000002011 2 9 0.000000525 -0.000002422 -0.000000113 3 9 -0.000000298 0.000001281 0.000000668 4 8 -0.000000328 0.000001433 0.000000692 5 7 0.000000051 -0.000001143 0.000003103 6 7 0.000000125 -0.000000281 -0.000001585 7 7 -0.000000223 0.000000326 0.000004037 8 7 -0.000000017 -0.000001193 0.000005404 9 7 -0.000000487 0.000002756 -0.000001164 10 6 -0.000000057 0.000000035 0.000000250 11 6 0.000000212 -0.000000438 -0.000001547 12 6 0.000000203 -0.000001408 0.000001479 13 6 -0.000000061 0.000000353 0.000000388 14 6 -0.000000036 0.000001051 -0.000002717 15 6 0.000000297 -0.000000930 -0.000001643 16 6 0.000000152 -0.000000865 0.000000164 17 6 -0.000000443 0.000001911 0.000000673 18 6 0.000000380 -0.000001217 -0.000001713 19 6 0.000000109 -0.000000605 0.000000267 20 6 -0.000000521 0.000002256 0.000000785 21 6 0.000000100 -0.000002037 0.000003897 22 6 0.000000633 -0.000002597 -0.000001924 23 6 -0.000000246 0.000000978 0.000000568 24 6 0.000000167 -0.000000326 -0.000001606 25 6 -0.000000395 -0.000000027 0.000005148 26 6 0.000000378 -0.000001137 -0.000002027 27 6 -0.000000184 0.000001342 -0.000001095 28 6 0.000000212 -0.000000336 -0.000002018 29 6 -0.000000299 0.000002140 -0.000000924 30 6 -0.000000144 0.000001284 -0.000001384 31 6 -0.000000509 0.000002046 -0.000001176 32 1 0.000000406 -0.000001439 -0.000001908 33 1 0.000000196 -0.000001434 0.000001584 34 1 0.000000476 -0.000002578 0.000001048 35 1 -0.000000272 0.000002001 -0.000002398 36 1 -0.000000152 0.000001482 -0.000002684 37 1 0.000000106 0.000000660 -0.000004019 38 1 -0.000000440 0.000001529 0.000001888 39 1 -0.000000664 0.000002903 0.000000836 40 1 0.000000323 -0.000001595 0.000000097 41 1 -0.000000784 0.000003479 0.000001026 42 1 0.000000442 -0.000003145 0.000003469 43 1 0.000000900 -0.000003719 -0.000002069 44 1 -0.000000600 0.000001038 0.000006238 45 1 0.000000649 -0.000002404 -0.000002450 46 1 -0.000000374 0.000001971 -0.000000767 47 1 0.000000329 -0.000001011 -0.000002233 48 1 -0.000000680 0.000003385 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000042 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.82D-12 DEPred=-3.48D-12 R= 5.22D-01 Trust test= 5.22D-01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.57240715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 -0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 -0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 -0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 -0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00001 0.00001 0.00622 D2 -3.13846 -0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00611 -0.00000 0.00000 -0.00001 -0.00001 -0.00612 D4 3.12663 -0.00000 0.00000 -0.00001 -0.00001 3.12663 D5 -2.90048 -0.00000 0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 0.00000 0.00000 -0.00000 -0.00000 -0.82161 D7 1.30043 0.00000 0.00000 -0.00000 -0.00000 1.30042 D8 3.02897 -0.00000 0.00000 -0.00000 -0.00000 3.02896 D9 0.01399 -0.00000 0.00000 0.00000 0.00000 0.01399 D10 -1.01983 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.633261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758164 -1.550209 2.613115 2 9 0 -3.555643 -0.925044 1.740163 3 9 0 -6.938563 -0.986911 -1.491875 4 8 0 -0.783423 0.307276 -1.221399 5 7 0 -2.204361 2.004704 0.784771 6 7 0 1.569345 -1.036721 0.238612 7 7 0 -1.995107 2.742736 -0.324957 8 7 0 -3.830431 3.466177 0.764825 9 7 0 8.697226 0.779565 -1.731509 10 6 0 -1.506736 -0.179290 -0.116399 11 6 0 -0.867492 -1.537578 0.291271 12 6 0 -1.388224 0.834179 1.047343 13 6 0 -2.976244 -0.397455 -0.489805 14 6 0 -0.783595 -2.491038 -0.903341 15 6 0 0.498884 -1.349167 0.899725 16 6 0 -3.934664 -0.764740 0.452950 17 6 0 -3.420149 -0.237148 -1.803063 18 6 0 2.669326 -0.932461 1.066504 19 6 0 -5.270033 -0.968940 0.152491 20 6 0 -4.751850 -0.433005 -2.158332 21 6 0 -3.307308 2.438476 1.413051 22 6 0 2.416523 -1.173430 2.389564 23 6 0 -5.651660 -0.795637 -1.169325 24 6 0 3.974134 -0.574149 0.479261 25 6 0 -2.994024 3.608051 -0.292425 26 6 0 5.158287 -0.666308 1.223009 27 6 0 4.034621 -0.132252 -0.848709 28 6 0 6.375595 -0.316994 0.660443 29 6 0 5.247469 0.218073 -1.422678 30 6 0 6.421308 0.127361 -0.666630 31 6 0 7.681998 0.488614 -1.256378 32 1 0 -1.519270 -1.969126 1.058057 33 1 0 -0.343976 1.144552 1.132542 34 1 0 -1.719499 0.407377 1.993876 35 1 0 -0.125532 -2.073281 -1.665969 36 1 0 -1.773747 -2.651114 -1.336000 37 1 0 -0.383475 -3.455179 -0.582664 38 1 0 -1.026871 1.242016 -1.341409 39 1 0 -2.694942 0.040084 -2.559031 40 1 0 -5.980309 -1.249788 0.919845 41 1 0 -5.093306 -0.309578 -3.178873 42 1 0 -3.675438 1.985380 2.323076 43 1 0 3.095862 -1.143121 3.228505 44 1 0 -3.115516 4.364832 -1.054017 45 1 0 5.135505 -1.024600 2.246358 46 1 0 3.117827 -0.065072 -1.422320 47 1 0 7.289742 -0.391515 1.238413 48 1 0 5.291171 0.562218 -2.449883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445426 0.000000 3 F 8.741159 4.679107 0.000000 4 O 4.531031 4.239654 6.295540 0.000000 5 N 4.975621 3.364841 6.045291 2.987482 0.000000 6 N 2.561240 5.341594 8.682255 3.077901 4.877439 7 N 5.885758 4.489165 6.301564 2.864132 1.349064 8 N 7.045247 4.506619 5.880746 4.817468 2.186414 9 N 9.345175 12.848774 15.737082 9.506102 11.255098 10 C 3.802557 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114585 6.351437 2.387200 3.818183 12 C 3.569864 2.876207 6.369478 2.406367 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826785 14 C 3.953182 4.138200 6.363364 2.816331 5.007992 15 C 1.744521 4.162379 7.820907 2.981154 4.309199 16 C 5.225506 1.351396 3.585403 3.725988 3.282358 17 C 6.219732 3.611926 3.610847 2.754460 3.633308 18 C 2.534987 6.261318 9.942826 4.323531 5.697291 19 C 6.536949 2.337041 2.342702 4.862712 4.317486 20 C 7.373949 4.107466 2.352166 4.144185 4.592818 21 C 5.820466 3.388501 5.775628 4.225202 1.341412 22 C 1.715253 6.012502 10.130054 5.046901 5.833392 23 C 7.480781 3.588196 1.340426 4.991879 4.852244 24 C 3.981016 7.642679 11.096968 5.128695 6.702061 25 C 7.009189 4.999578 6.173470 4.079812 2.086778 26 C 4.698378 8.733096 12.401901 6.498224 7.844421 27 C 4.972927 8.058715 11.025193 4.852384 6.794096 28 C 6.073654 10.008247 13.503632 7.428498 8.889397 29 C 6.290334 9.423643 12.245658 6.034909 7.974625 30 C 6.755899 10.316965 13.431634 7.228298 8.946125 31 C 8.189582 11.715897 14.696714 8.467435 10.208080 32 H 2.789338 2.387926 6.069237 3.304451 4.041702 33 H 3.266275 3.868751 7.410754 2.536767 2.078903 34 H 3.217827 2.282793 6.429085 3.350262 2.061184 35 H 4.400579 4.968485 6.901296 2.509485 5.192073 36 H 4.818514 3.951866 5.428554 3.121850 5.134174 37 H 3.891691 4.675441 7.063157 3.837187 5.915727 38 H 5.159567 4.537281 6.319719 0.973349 2.547316 39 H 6.419040 4.489471 4.494647 2.348309 3.909145 40 H 6.954455 2.580191 2.608400 5.832409 4.986757 41 H 8.326224 5.190388 2.590311 4.773605 5.423318 42 H 5.678146 2.970641 5.834068 4.872688 2.128573 43 H 2.451378 6.819475 11.090360 6.078993 6.631214 44 H 7.964984 5.998662 6.591552 4.682995 3.127547 45 H 4.424013 8.706446 12.639578 6.988058 8.073819 46 H 4.904934 7.434787 10.098792 3.924127 6.122166 47 H 6.774503 10.870087 14.500125 8.468470 9.802329 48 H 7.116491 9.901240 12.364625 6.202811 8.290160 6 7 8 9 10 6 N 0.000000 7 N 5.225631 0.000000 8 N 7.050572 2.253753 0.000000 9 N 7.614917 10.961680 13.053419 0.000000 10 C 3.213019 2.969889 4.411977 10.375395 0.000000 11 C 2.488334 4.469042 5.834451 10.047120 1.555562 12 C 3.591870 2.427778 3.601611 10.461420 1.547727 13 C 4.647755 3.294025 4.151070 11.798182 1.531822 14 C 2.992561 5.403210 6.895969 10.063234 2.546838 15 C 1.296372 4.946059 6.476781 8.869482 2.534488 16 C 5.514891 4.082819 4.243677 12.912063 2.561590 17 C 5.450028 3.618736 4.525152 12.160164 2.551339 18 C 1.380664 6.099194 7.854034 6.862615 4.405226 19 C 6.840256 4.972890 4.702943 14.201797 3.854640 20 C 6.787291 4.587616 4.959585 13.510372 3.842477 21 C 6.102298 2.198889 1.322884 12.519947 3.526184 22 C 2.315815 6.493648 7.949224 7.761743 4.760266 23 C 7.360932 5.157850 5.022039 14.446032 4.320756 24 C 2.460670 6.876070 8.793010 5.387730 5.527266 25 C 6.533012 1.321992 1.355537 12.114315 4.072710 26 C 3.739886 8.073960 9.903757 4.831544 6.815697 27 C 2.842168 6.700560 8.798365 4.832249 5.589735 28 C 4.878114 8.966695 10.885138 3.509109 7.921717 29 C 4.226463 7.748150 9.886537 3.508771 6.890831 30 C 5.071104 8.820033 10.876346 2.595985 7.953029 31 C 6.475042 9.979728 12.061805 1.158054 9.283236 32 H 3.328725 4.933639 5.913541 10.941379 2.140798 33 H 3.036093 2.721163 4.204821 9.491013 2.159728 34 H 3.997857 3.302551 3.914442 11.069108 2.200615 35 H 2.752180 5.337382 7.093704 9.272761 2.809999 36 H 4.032608 5.492252 6.787096 11.025754 2.769230 37 H 3.215111 6.409206 7.848719 10.085239 3.494362 38 H 3.798611 2.054949 4.152476 9.742900 1.936758 39 H 5.212529 3.575638 4.906676 11.446096 2.725144 40 H 7.583320 5.776816 5.185203 15.052507 4.715148 41 H 7.523221 5.201951 5.603922 13.908985 4.717967 42 H 6.402018 3.226326 2.155210 13.075797 3.916645 43 H 3.358726 7.324271 8.676917 7.724877 5.770725 44 H 7.266057 2.101914 2.151016 12.363414 4.910840 45 H 4.092517 8.464639 10.136569 5.635982 7.100461 46 H 2.469938 5.935495 8.095160 5.651433 4.806773 47 H 5.842845 9.923512 11.779827 3.488964 8.902729 48 H 4.861749 7.896823 10.098066 3.487766 7.225408 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059707 0.000000 15 C 1.507547 2.889631 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840425 4.494164 17 C 3.548720 3.660775 1.395492 3.583425 4.888810 18 C 3.670999 4.425505 5.880543 4.269908 2.216366 19 C 4.441281 4.372692 2.449614 4.853832 5.829522 20 C 4.723228 4.816232 2.436807 4.643011 6.145020 21 C 4.797926 2.527923 3.431175 6.002908 5.394148 22 C 3.914102 4.506457 6.162373 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161704 6.512799 24 C 4.940130 5.573239 7.019834 5.312442 3.585360 25 C 5.598244 3.473894 4.010405 6.515987 6.180262 26 C 6.159323 6.718566 8.317247 6.569396 4.720259 27 C 5.225439 5.825484 7.025053 5.364892 4.127874 28 C 7.354483 7.858230 9.422655 7.643683 5.971463 29 C 6.588830 7.107251 8.299312 6.631947 5.513516 30 C 7.537653 8.026587 9.413856 7.669594 6.301485 31 C 8.921572 9.364586 10.722447 8.981605 7.721615 32 H 1.094993 2.806387 2.643634 2.158864 2.117159 33 H 2.859306 1.092724 3.455232 4.189940 2.642584 34 H 2.721696 1.089874 2.897556 4.203640 3.033782 35 H 2.160619 4.172503 3.509746 1.090490 2.738069 36 H 2.170086 4.239837 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722374 38 H 3.227567 2.450111 2.685730 3.766534 3.750312 39 H 3.735347 3.917146 2.133605 3.577867 4.908516 40 H 5.159343 5.044444 3.426075 5.645400 6.479986 41 H 5.604230 5.735566 3.423561 5.339515 6.999164 42 H 4.942067 2.860787 3.752209 6.229834 5.529023 43 H 4.948850 5.364160 7.159072 5.825738 3.494277 44 H 6.457698 4.456991 4.797615 7.243170 7.037811 45 H 6.334153 6.888523 8.583727 6.863439 4.839114 46 H 4.581205 5.216550 6.173959 4.623391 3.728225 47 H 8.291623 8.766181 10.410439 8.612426 6.866409 48 H 7.060609 7.544460 8.550615 6.972585 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767539 0.000000 19 C 1.383902 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402346 4.185103 6.870477 4.129381 4.804881 22 C 6.652449 7.247171 1.368380 8.008087 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745838 1.475048 9.258362 9.116997 25 C 4.534500 4.153211 7.384881 5.130985 4.785571 26 C 9.126030 9.106638 2.508038 10.487490 10.473715 27 C 8.099621 7.516342 2.484433 9.395692 8.888625 28 C 10.322063 10.101081 3.778904 11.674918 11.479503 29 C 9.423135 8.687895 3.763851 10.700841 10.047461 30 C 10.454447 9.913558 4.266655 11.771164 11.286216 31 C 11.808452 11.139266 5.704569 13.109709 12.500539 32 H 2.766013 3.846960 4.314983 3.986056 4.811902 33 H 4.123140 4.470986 3.660373 5.449164 5.722577 34 H 2.941984 4.210032 4.681556 4.229804 5.209821 35 H 4.550998 3.774212 4.071746 5.567068 4.933127 36 H 3.380579 2.959058 5.335418 4.155638 3.803333 37 H 4.574046 4.589824 4.289925 5.531752 5.540665 38 H 3.962582 2.851110 4.918157 5.012433 4.165156 39 H 3.355098 1.083637 6.547192 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335825 4.693595 7.095688 3.997772 5.204831 43 H 7.568036 8.282262 2.213721 8.915178 9.545097 44 H 5.408740 4.672482 8.125412 5.877647 5.188096 45 H 9.249422 9.498269 2.735432 10.614264 10.840253 46 H 7.331017 6.551314 2.673530 8.582145 7.912580 47 H 11.258043 11.134459 4.655150 12.619849 12.511577 48 H 9.762340 8.771799 4.633909 10.984344 10.096423 21 22 23 24 25 21 C 0.000000 22 C 6.838252 0.000000 23 C 4.756484 8.826324 0.000000 24 C 7.935192 2.536641 9.768460 0.000000 25 C 2.091578 7.702574 5.217705 8.163427 0.000000 26 C 9.018985 3.022464 11.072260 1.401382 9.328819 27 C 8.101119 3.766790 9.714264 1.400870 7.981302 28 C 10.095427 4.404270 12.175057 2.421976 10.203122 29 C 9.282012 4.948104 10.949101 2.422059 8.982852 30 C 10.213339 5.202950 12.118630 2.791745 10.045084 31 C 11.475742 6.616684 13.395645 4.229676 11.164118 32 H 4.769702 4.230427 4.838900 5.697233 5.924830 33 H 3.245652 3.817526 6.102002 4.693271 3.888716 34 H 2.642699 4.445469 5.187965 5.972848 4.134719 35 H 6.321393 4.870229 5.693603 4.863813 6.510945 36 H 5.984398 5.798426 4.302184 6.375507 6.461832 37 H 6.875088 4.677661 5.930523 5.330739 7.535809 38 H 3.770803 5.622411 5.056710 5.623464 3.250874 39 H 4.680247 7.217222 3.372224 7.354256 4.237610 40 H 4.581645 8.524828 2.163075 9.987069 5.829759 41 H 5.641574 9.388891 2.141564 9.781126 5.299659 42 H 1.081186 6.862543 4.882251 8.274467 3.152496 43 H 7.558062 1.079927 9.796979 2.941672 8.488657 44 H 3.135930 8.551845 5.751153 8.775399 1.080509 45 H 9.163427 2.726815 11.317343 2.162018 9.695160 46 H 7.455833 4.031222 8.803502 2.146726 7.219642 47 H 10.969814 5.068018 13.169677 3.406306 11.139832 48 H 9.611266 5.890359 11.100862 3.406729 9.087144 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437931 32 H 6.805462 6.152688 8.075676 7.531709 8.391817 33 H 5.793297 4.972696 6.892868 6.217055 7.073950 34 H 7.003639 6.440605 8.236097 7.761914 8.569098 35 H 6.184215 4.662873 7.124704 5.846250 6.978727 36 H 7.651213 6.349744 8.708942 7.585329 8.679107 37 H 6.461376 5.534636 7.555035 6.775392 7.690691 38 H 6.962336 5.267834 7.825243 6.357862 7.561294 39 H 8.745057 6.945641 9.631571 8.025265 9.311005 40 H 11.157987 10.231104 12.393779 11.563089 12.578297 41 H 11.162392 9.422323 12.094466 10.502108 11.793584 42 H 9.288503 8.601721 10.444546 9.837292 10.692748 43 H 2.915983 4.304277 4.246655 5.302430 5.276816 44 H 9.947514 8.449283 10.721010 9.341897 10.443048 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399610 3.328943 0.000000 34 H 9.947808 2.561956 1.782522 0.000000 35 H 8.227308 3.061646 4.270110 4.699879 0.000000 36 H 9.963701 2.502274 4.748160 4.521657 1.777465 37 H 9.003291 2.488041 4.909279 4.831444 1.774747 38 H 8.741810 4.038729 2.568322 3.507204 3.450934 39 H 10.467997 4.301448 4.513824 4.670691 3.444668 40 H 13.943336 4.520776 6.127508 4.696195 6.453138 41 H 12.943782 5.786140 6.577152 6.217229 5.484369 42 H 12.001839 4.678403 3.636344 2.534593 6.707238 43 H 6.618865 5.166486 4.632386 5.207308 5.932829 44 H 11.473985 6.864976 4.778355 5.186518 7.124872 45 H 4.587331 6.825703 5.997543 7.007523 6.639620 46 H 4.600625 5.592886 4.469295 5.940819 3.822519 47 H 2.674411 8.950982 7.787449 9.076088 8.139415 48 H 2.673186 8.068175 6.702817 8.301834 6.074624 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801385 0.000000 39 H 3.096281 4.633116 2.389499 0.000000 40 H 4.974708 6.200470 5.988230 4.955803 0.000000 41 H 4.460768 6.230379 4.724364 2.501723 4.297704 42 H 6.205026 6.991425 4.582134 5.346075 4.212814 43 H 6.842648 5.654769 6.600752 8.272180 9.365798 44 H 7.148662 8.296915 3.767893 4.598413 6.605083 45 H 7.950887 6.661098 7.482279 9.248850 11.196949 46 H 5.533766 4.945399 4.346671 5.923805 9.469180 47 H 9.689180 8.460533 8.859456 10.691154 13.301593 48 H 7.840874 7.199139 6.450465 8.003908 11.903138 41 42 43 44 45 41 H 0.000000 42 H 6.127694 0.000000 43 H 10.431288 7.513842 0.000000 44 H 5.502434 4.168940 9.341240 0.000000 45 H 11.600560 9.311207 2.266893 10.393162 0.000000 46 H 8.400475 8.023765 4.774186 7.655996 4.295453 47 H 13.147586 11.272147 4.702553 11.668225 2.461196 48 H 10.446474 10.257027 6.322314 9.331704 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304007962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3029 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2828 2534. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000002684 -0.000001959 2 9 0.000000530 -0.000002411 -0.000000124 3 9 -0.000000312 0.000001279 0.000000666 4 8 -0.000000307 0.000001363 0.000000653 5 7 -0.000000043 -0.000001181 0.000003239 6 7 -0.000000013 0.000000014 -0.000001438 7 7 -0.000000071 0.000000472 0.000003942 8 7 0.000000240 -0.000001112 0.000005549 9 7 -0.000000615 0.000002748 -0.000001072 10 6 0.000000083 -0.000000062 0.000000260 11 6 0.000000193 -0.000000373 -0.000001525 12 6 0.000000280 -0.000001572 0.000001475 13 6 -0.000000117 0.000000365 0.000000407 14 6 -0.000000049 0.000000981 -0.000002772 15 6 0.000000521 -0.000001442 -0.000001792 16 6 0.000000170 -0.000000898 0.000000253 17 6 -0.000000495 0.000001940 0.000000615 18 6 0.000000277 -0.000000881 -0.000001797 19 6 0.000000058 -0.000000607 0.000000204 20 6 -0.000000547 0.000002257 0.000000793 21 6 -0.000000031 -0.000001982 0.000003790 22 6 0.000000794 -0.000003204 -0.000001937 23 6 -0.000000193 0.000000994 0.000000571 24 6 0.000000211 -0.000000265 -0.000001580 25 6 -0.000000681 -0.000000150 0.000005132 26 6 0.000000298 -0.000001102 -0.000002027 27 6 -0.000000247 0.000001254 -0.000001076 28 6 0.000000081 -0.000000403 -0.000001587 29 6 -0.000000587 0.000002056 -0.000001098 30 6 -0.000000343 0.000001274 -0.000001315 31 6 0.000000154 0.000002177 -0.000001547 32 1 0.000000384 -0.000001411 -0.000001891 33 1 0.000000211 -0.000001430 0.000001596 34 1 0.000000458 -0.000002610 0.000001050 35 1 -0.000000275 0.000002003 -0.000002396 36 1 -0.000000134 0.000001458 -0.000002691 37 1 0.000000113 0.000000666 -0.000004030 38 1 -0.000000438 0.000001562 0.000001881 39 1 -0.000000643 0.000002912 0.000000846 40 1 0.000000340 -0.000001602 0.000000112 41 1 -0.000000777 0.000003487 0.000001035 42 1 0.000000458 -0.000003127 0.000003437 43 1 0.000000930 -0.000003787 -0.000002064 44 1 -0.000000575 0.000001032 0.000006260 45 1 0.000000657 -0.000002312 -0.000002460 46 1 -0.000000326 0.000001905 -0.000000779 47 1 0.000000398 -0.000000930 -0.000002202 48 1 -0.000000636 0.000003337 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000103 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 5.50D-11 DEPred=-1.63D-11 R=-3.37D+00 Trust test=-3.37D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.16691304D-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: 0.25625 0.74375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 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2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.423345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550211 2.613111 2 9 0 -3.555641 -0.925053 1.740159 3 9 0 -6.938564 -0.986902 -1.491876 4 8 0 -0.783424 0.307281 -1.221399 5 7 0 -2.204361 2.004701 0.784780 6 7 0 1.569345 -1.036721 0.238608 7 7 0 -1.995106 2.742739 -0.324944 8 7 0 -3.830431 3.466173 0.764840 9 7 0 8.697228 0.779559 -1.731509 10 6 0 -1.506736 -0.179290 -0.116400 11 6 0 -0.867492 -1.537579 0.291265 12 6 0 -1.388224 0.834174 1.047346 13 6 0 -2.976244 -0.397452 -0.489806 14 6 0 -0.783594 -2.491033 -0.903352 15 6 0 0.498883 -1.349169 0.899720 16 6 0 -3.934663 -0.764743 0.452948 17 6 0 -3.420150 -0.237138 -1.803063 18 6 0 2.669325 -0.932461 1.066502 19 6 0 -5.270033 -0.968941 0.152489 20 6 0 -4.751852 -0.432993 -2.158332 21 6 0 -3.307309 2.438468 1.413060 22 6 0 2.416521 -1.173435 2.389561 23 6 0 -5.651661 -0.795631 -1.169326 24 6 0 3.974134 -0.574150 0.479260 25 6 0 -2.994025 3.608051 -0.292410 26 6 0 5.158281 -0.666267 1.223022 27 6 0 4.034628 -0.132296 -0.848725 28 6 0 6.375590 -0.316954 0.660456 29 6 0 5.247476 0.218027 -1.422694 30 6 0 6.421310 0.127357 -0.666631 31 6 0 7.682000 0.488608 -1.256379 32 1 0 -1.519270 -1.969130 1.058049 33 1 0 -0.343976 1.144548 1.132546 34 1 0 -1.719498 0.407369 1.993877 35 1 0 -0.125532 -2.073273 -1.665978 36 1 0 -1.773745 -2.651109 -1.336011 37 1 0 -0.383473 -3.455176 -0.582678 38 1 0 -1.026871 1.242022 -1.341404 39 1 0 -2.694945 0.040097 -2.559030 40 1 0 -5.980308 -1.249793 0.919842 41 1 0 -5.093309 -0.309560 -3.178872 42 1 0 -3.675439 1.985368 2.323083 43 1 0 3.095859 -1.143131 3.228503 44 1 0 -3.115517 4.364837 -1.053998 45 1 0 5.135495 -1.024521 2.246384 46 1 0 3.117839 -0.065147 -1.422346 47 1 0 7.289732 -0.391442 1.238438 48 1 0 5.291183 0.562139 -2.449909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531029 4.239654 6.295540 0.000000 5 N 4.975613 3.364843 6.045290 2.987482 0.000000 6 N 2.561240 5.341592 8.682256 3.077902 4.877438 7 N 5.885751 4.489167 6.301566 2.864134 1.349064 8 N 7.045239 4.506620 5.880743 4.817468 2.186414 9 N 9.345177 12.848774 15.737084 9.506105 11.255102 10 C 3.802554 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114583 6.351437 2.387200 3.818183 12 C 3.569857 2.876207 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826785 14 C 3.953184 4.138199 6.363366 2.816330 5.007993 15 C 1.744521 4.162377 7.820907 2.981154 4.309197 16 C 5.225502 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261316 9.942826 4.323531 5.697289 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373947 4.107466 2.352166 4.144186 4.592817 21 C 5.820458 3.388501 5.775624 4.225202 1.341412 22 C 1.715252 6.012499 10.130053 5.046900 5.833388 23 C 7.480778 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642677 11.096969 5.128696 6.702060 25 C 7.009181 4.999579 6.173468 4.079812 2.086778 26 C 4.698378 8.733089 12.401901 6.498218 7.844400 27 C 4.972928 8.058720 11.025196 4.852395 6.794120 28 C 6.073655 10.008241 13.503631 7.428494 8.889380 29 C 6.290336 9.423648 12.245661 6.034918 7.974648 30 C 6.755900 10.316964 13.431635 7.228300 8.946128 31 C 8.189583 11.715897 14.696716 8.467437 10.208084 32 H 2.789338 2.387924 6.069237 3.304451 4.041702 33 H 3.266267 3.868751 7.410753 2.536767 2.078903 34 H 3.217820 2.282793 6.429084 3.350262 2.061184 35 H 4.400581 4.968484 6.901299 2.509484 5.192072 36 H 4.818515 3.951866 5.428557 3.121850 5.134175 37 H 3.891695 4.675440 7.063160 3.837187 5.915727 38 H 5.159563 4.537282 6.319720 0.973349 2.547316 39 H 6.419039 4.489471 4.494647 2.348309 3.909144 40 H 6.954451 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423317 42 H 5.678138 2.970640 5.834063 4.872687 2.128573 43 H 2.451378 6.819471 11.090358 6.078993 6.631211 44 H 7.964977 5.998663 6.591551 4.682995 3.127547 45 H 4.424012 8.706435 12.639577 6.988048 8.073782 46 H 4.904937 7.434798 10.098797 3.924147 6.122212 47 H 6.774502 10.870078 14.500124 8.468462 9.802301 48 H 7.116493 9.901248 12.364630 6.202825 8.290197 6 7 8 9 10 6 N 0.000000 7 N 5.225631 0.000000 8 N 7.050571 2.253753 0.000000 9 N 7.614917 10.961684 13.053425 0.000000 10 C 3.213019 2.969890 4.411977 10.375397 0.000000 11 C 2.488334 4.469043 5.834451 10.047120 1.555562 12 C 3.591868 2.427778 3.601611 10.461423 1.547727 13 C 4.647755 3.294026 4.151069 11.798184 1.531822 14 C 2.992561 5.403211 6.895969 10.063231 2.546838 15 C 1.296372 4.946058 6.476780 8.869482 2.534488 16 C 5.514891 4.082821 4.243677 12.912065 2.561590 17 C 5.450029 3.618737 4.525149 12.160167 2.551340 18 C 1.380664 6.099191 7.854032 6.862616 4.405226 19 C 6.840255 4.972892 4.702942 14.201798 3.854640 20 C 6.787293 4.587617 4.959581 13.510375 3.842477 21 C 6.102297 2.198889 1.322884 12.519953 3.526183 22 C 2.315815 6.493644 7.949220 7.761745 4.760264 23 C 7.360933 5.157851 5.022036 14.446034 4.320756 24 C 2.460670 6.876069 8.793009 5.387731 5.527266 25 C 6.533011 1.321992 1.355537 12.114321 4.072709 26 C 3.739889 8.073937 9.903733 4.831544 6.815692 27 C 2.842164 6.700587 8.798393 4.832249 5.589743 28 C 4.878116 8.966676 10.885119 3.509109 7.921712 29 C 4.226460 7.748175 9.886564 3.508771 6.890838 30 C 5.071104 8.820036 10.876350 2.595985 7.953031 31 C 6.475042 9.979732 12.061811 1.158054 9.283238 32 H 3.328725 4.933639 5.913540 10.941379 2.140798 33 H 3.036092 2.721162 4.204821 9.491017 2.159728 34 H 3.997856 3.302551 3.914442 11.069111 2.200615 35 H 2.752181 5.337383 7.093703 9.272758 2.809999 36 H 4.032608 5.492254 6.787096 11.025752 2.769230 37 H 3.215110 6.409207 7.848719 10.085234 3.494362 38 H 3.798611 2.054951 4.152477 9.742903 1.936758 39 H 5.212531 3.575638 4.906673 11.446100 2.725144 40 H 7.583320 5.776819 5.185203 15.052508 4.715148 41 H 7.523224 5.201951 5.603917 13.908989 4.717967 42 H 6.402017 3.226326 2.155210 13.075802 3.916643 43 H 3.358726 7.324268 8.676913 7.724881 5.770724 44 H 7.266057 2.101914 2.151016 12.363421 4.910840 45 H 4.092523 8.464600 10.136525 5.635981 7.100451 46 H 2.469931 5.935547 8.095212 5.651433 4.806789 47 H 5.842848 9.923481 11.779793 3.488965 8.902722 48 H 4.861744 7.896867 10.098112 3.487767 7.225420 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840425 4.494163 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425503 5.880543 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853833 5.829521 20 C 4.723229 4.816231 2.436807 4.643014 6.145021 21 C 4.797925 2.527923 3.431173 6.002907 5.394147 22 C 3.914102 4.506453 6.162372 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161706 6.512799 24 C 4.940130 5.573238 7.019834 5.312442 3.585361 25 C 5.598243 3.473894 4.010404 6.515987 6.180260 26 C 6.159326 6.718550 8.317243 6.569408 4.720261 27 C 5.225435 5.825502 7.025059 5.364876 4.127872 28 C 7.354486 7.858218 9.422653 7.643692 5.971465 29 C 6.588827 7.107267 8.299317 6.631933 5.513514 30 C 7.537652 8.026589 9.413857 7.669592 6.301485 31 C 8.921572 9.364589 10.722448 8.981602 7.721616 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642583 34 H 2.721695 1.089874 2.897556 4.203640 3.033780 35 H 2.160619 4.172502 3.509746 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750311 39 H 3.735348 3.917146 2.133605 3.577870 4.908518 40 H 5.159343 5.044443 3.426075 5.645401 6.479985 41 H 5.604232 5.735565 3.423560 5.339519 6.999165 42 H 4.942065 2.860788 3.752206 6.229833 5.529021 43 H 4.948849 5.364157 7.159071 5.825738 3.494277 44 H 6.457697 4.456991 4.797615 7.243170 7.037809 45 H 6.334159 6.888494 8.583721 6.863462 4.839119 46 H 4.581198 5.216585 6.173970 4.623360 3.728221 47 H 8.291626 8.766161 10.410434 8.612441 6.866411 48 H 7.060604 7.544487 8.550624 6.972562 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402345 4.185099 6.870475 4.129378 4.804876 22 C 6.652447 7.247171 1.368380 8.008085 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745839 1.475048 9.258362 9.116998 25 C 4.534500 4.153208 7.384878 5.130985 4.785568 26 C 9.126026 9.106637 2.508039 10.487487 10.473715 27 C 8.099626 7.516347 2.484433 9.395696 8.888629 28 C 10.322059 10.101081 3.778905 11.674915 11.479504 29 C 9.423139 8.687900 3.763852 10.700845 10.047465 30 C 10.454448 9.913560 4.266656 11.771164 11.286218 31 C 11.808453 11.139269 5.704570 13.109710 12.500542 32 H 2.766012 3.846961 4.314984 3.986055 4.811903 33 H 4.123140 4.470985 3.660370 5.449164 5.722577 34 H 2.941984 4.210032 4.681553 4.229804 5.209820 35 H 4.550998 3.774215 4.071747 5.567069 4.933130 36 H 3.380580 2.959062 5.335419 4.155640 3.803337 37 H 4.574047 4.589827 4.289926 5.531753 5.540669 38 H 3.962583 2.851111 4.918155 5.012434 4.165157 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335823 4.693590 7.095686 3.997768 5.204826 43 H 7.568034 8.282262 2.213721 8.915176 9.545096 44 H 5.408741 4.672481 8.125409 5.877647 5.188094 45 H 9.249415 9.498267 2.735433 10.614259 10.840252 46 H 7.331027 6.551323 2.673530 8.582152 7.912587 47 H 11.258037 11.134457 4.655150 12.619845 12.511576 48 H 9.762348 8.771806 4.633909 10.984351 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756480 8.826323 0.000000 24 C 7.935192 2.536642 9.768461 0.000000 25 C 2.091578 7.702570 5.217703 8.163426 0.000000 26 C 9.018964 3.022462 11.072258 1.401382 9.328795 27 C 8.101144 3.766794 9.714267 1.400870 7.981331 28 C 10.095410 4.404269 12.175056 2.421977 10.203103 29 C 9.282037 4.948107 10.949104 2.422059 8.982881 30 C 10.213343 5.202951 12.118631 2.791746 10.045088 31 C 11.475747 6.616686 13.395647 4.229677 11.164124 32 H 4.769701 4.230427 4.838900 5.697232 5.924829 33 H 3.245653 3.817522 6.102002 4.693269 3.888716 34 H 2.642699 4.445465 5.187964 5.972846 4.134719 35 H 6.321392 4.870231 5.693605 4.863813 6.510944 36 H 5.984397 5.798426 4.302187 6.375507 6.461832 37 H 6.875088 4.677662 5.930526 5.330738 7.535809 38 H 3.770803 5.622409 5.056711 5.623464 3.250874 39 H 4.680243 7.217223 3.372224 7.354259 4.237607 40 H 4.581644 8.524825 2.163075 9.987068 5.829759 41 H 5.641569 9.388892 2.141564 9.781128 5.299655 42 H 1.081186 6.862539 4.882246 8.274466 3.152496 43 H 7.558059 1.079927 9.796977 2.941674 8.488654 44 H 3.135929 8.551842 5.751153 8.775398 1.080509 45 H 9.163387 2.726810 11.317341 2.162018 9.695118 46 H 7.455880 4.031227 8.803508 2.146726 7.219697 47 H 10.969784 5.068016 13.169675 3.406306 11.139798 48 H 9.611306 5.890363 11.100868 3.406729 9.087192 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152685 8.075678 7.531706 8.391816 33 H 5.793277 4.972719 6.892853 6.217075 7.073952 34 H 7.003624 6.440620 8.236085 7.761928 8.569099 35 H 6.184227 4.662856 7.124713 5.846234 6.978725 36 H 7.651225 6.349730 8.708951 7.585315 8.679105 37 H 6.461394 5.534612 7.555048 6.775370 7.690687 38 H 6.962323 5.267851 7.825233 6.357877 7.561295 39 H 8.745057 6.945647 9.631572 8.025270 9.311009 40 H 11.157983 10.231108 12.393776 11.563092 12.578297 41 H 11.162393 9.422327 12.094468 10.502112 11.793587 42 H 9.288483 8.601744 10.444530 9.837315 10.692752 43 H 2.915979 4.304284 4.246653 5.302437 5.276820 44 H 9.947489 8.449314 10.720990 9.341928 10.443052 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399613 3.328942 0.000000 34 H 9.947810 2.561955 1.782522 0.000000 35 H 8.227305 3.061646 4.270109 4.699878 0.000000 36 H 9.963698 2.502274 4.748160 4.521658 1.777465 37 H 9.003286 2.488041 4.909278 4.831444 1.774747 38 H 8.741812 4.038729 2.568321 3.507204 3.450934 39 H 10.468000 4.301449 4.513823 4.670691 3.444671 40 H 13.943336 4.520775 6.127508 4.696194 6.453138 41 H 12.943785 5.786141 6.577152 6.217228 5.484373 42 H 12.001844 4.678401 3.636345 2.534594 6.707237 43 H 6.618869 5.166485 4.632383 5.207304 5.932830 44 H 11.473991 6.864975 4.778355 5.186518 7.124871 45 H 4.587330 6.825711 5.997508 7.007496 6.639644 46 H 4.600625 5.592878 4.469339 5.940849 3.822483 47 H 2.674411 8.950986 7.787424 9.076068 8.139430 48 H 2.673186 8.068170 6.702850 8.301858 6.074598 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801384 0.000000 39 H 3.096285 4.633120 2.389499 0.000000 40 H 4.974709 6.200471 5.988231 4.955803 0.000000 41 H 4.460773 6.230383 4.724364 2.501723 4.297704 42 H 6.205025 6.991424 4.582133 5.346071 4.212810 43 H 6.842648 5.654769 6.600751 8.272181 9.365794 44 H 7.148663 8.296915 3.767893 4.598410 6.605084 45 H 7.950909 6.661133 7.482259 9.248849 11.196943 46 H 5.533737 4.945354 4.346707 5.923814 9.469187 47 H 9.689195 8.460556 8.859440 10.691153 13.301588 48 H 7.840851 7.199104 6.450491 8.003916 11.903144 41 42 43 44 45 41 H 0.000000 42 H 6.127688 0.000000 43 H 10.431288 7.513839 0.000000 44 H 5.502431 4.168940 9.341237 0.000000 45 H 11.600561 9.311170 2.266879 10.393118 0.000000 46 H 8.400481 8.023807 4.774194 7.656054 4.295454 47 H 13.147587 11.272119 4.702549 11.668190 2.461195 48 H 10.446479 10.257064 6.322322 9.331756 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305077356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1530 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2246 2048. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000739 -0.000003065 -0.000001968 2 9 0.000000499 -0.000002417 -0.000000108 3 9 -0.000000317 0.000001277 0.000000663 4 8 -0.000000345 0.000001416 0.000000658 5 7 0.000000106 -0.000001117 0.000003005 6 7 0.000000291 -0.000000137 -0.000001543 7 7 -0.000000403 0.000000104 0.000004027 8 7 -0.000000198 -0.000001193 0.000005200 9 7 -0.000000456 0.000002761 -0.000001177 10 6 -0.000000004 -0.000000008 0.000000312 11 6 0.000000154 -0.000000443 -0.000001577 12 6 0.000000167 -0.000001327 0.000001488 13 6 -0.000000135 0.000000340 0.000000337 14 6 -0.000000053 0.000000988 -0.000002748 15 6 0.000000240 -0.000001190 -0.000001630 16 6 0.000000191 -0.000000875 0.000000152 17 6 -0.000000433 0.000001931 0.000000716 18 6 0.000000358 -0.000001072 -0.000001646 19 6 0.000000105 -0.000000604 0.000000259 20 6 -0.000000510 0.000002257 0.000000789 21 6 0.000000326 -0.000002054 0.000003971 22 6 0.000000753 -0.000002823 -0.000002062 23 6 -0.000000230 0.000000985 0.000000574 24 6 0.000000084 -0.000000313 -0.000001629 25 6 -0.000000236 0.000000173 0.000005363 26 6 0.000000339 -0.000001121 -0.000002055 27 6 -0.000000202 0.000001310 -0.000001045 28 6 0.000000210 -0.000000343 -0.000001918 29 6 -0.000000397 0.000002101 -0.000000936 30 6 -0.000000147 0.000001279 -0.000001369 31 6 -0.000000435 0.000002075 -0.000001218 32 1 0.000000429 -0.000001424 -0.000001918 33 1 0.000000198 -0.000001443 0.000001601 34 1 0.000000477 -0.000002606 0.000001039 35 1 -0.000000259 0.000002016 -0.000002403 36 1 -0.000000138 0.000001476 -0.000002684 37 1 0.000000113 0.000000660 -0.000004020 38 1 -0.000000433 0.000001544 0.000001883 39 1 -0.000000653 0.000002900 0.000000848 40 1 0.000000329 -0.000001597 0.000000104 41 1 -0.000000792 0.000003479 0.000001021 42 1 0.000000408 -0.000003144 0.000003507 43 1 0.000000898 -0.000003743 -0.000002096 44 1 -0.000000611 0.000001036 0.000006231 45 1 0.000000649 -0.000002396 -0.000002438 46 1 -0.000000342 0.000001962 -0.000000763 47 1 0.000000334 -0.000000996 -0.000002235 48 1 -0.000000668 0.000003383 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000023 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -6.73D-11 DEPred=-5.42D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-8.47790357D-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: 0.89840 0.10160 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 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 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-0.00000 3.14004 D98 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 -0.00000 0.00000 -3.13350 D102 0.02103 0.00000 0.00000 -0.00000 0.00000 0.02103 D103 0.00803 -0.00000 0.00000 -0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 -0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 -0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 -0.00000 0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 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=-1.573272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550209 2.613110 2 9 0 -3.555640 -0.925053 1.740160 3 9 0 -6.938567 -0.986904 -1.491871 4 8 0 -0.783426 0.307278 -1.221403 5 7 0 -2.204358 2.004701 0.784776 6 7 0 1.569344 -1.036721 0.238608 7 7 0 -1.995106 2.742737 -0.324949 8 7 0 -3.830424 3.466179 0.764841 9 7 0 8.697228 0.779562 -1.731505 10 6 0 -1.506737 -0.179292 -0.116403 11 6 0 -0.867492 -1.537580 0.291263 12 6 0 -1.388223 0.834173 1.047343 13 6 0 -2.976245 -0.397454 -0.489806 14 6 0 -0.783594 -2.491036 -0.903353 15 6 0 0.498883 -1.349170 0.899718 16 6 0 -3.934664 -0.764743 0.452949 17 6 0 -3.420153 -0.237141 -1.803063 18 6 0 2.669324 -0.932461 1.066502 19 6 0 -5.270033 -0.968942 0.152492 20 6 0 -4.751856 -0.432996 -2.158330 21 6 0 -3.307302 2.438473 1.413061 22 6 0 2.416520 -1.173436 2.389561 23 6 0 -5.651663 -0.795632 -1.169323 24 6 0 3.974133 -0.574149 0.479261 25 6 0 -2.994021 3.608054 -0.292411 26 6 0 5.158280 -0.666270 1.223022 27 6 0 4.034627 -0.132290 -0.848722 28 6 0 6.375589 -0.316956 0.660457 29 6 0 5.247475 0.218034 -1.422690 30 6 0 6.421309 0.127359 -0.666628 31 6 0 7.681999 0.488611 -1.256376 32 1 0 -1.519270 -1.969132 1.058047 33 1 0 -0.343974 1.144546 1.132541 34 1 0 -1.719496 0.407369 1.993874 35 1 0 -0.125531 -2.073275 -1.665980 36 1 0 -1.773745 -2.651112 -1.336013 37 1 0 -0.383473 -3.455178 -0.582679 38 1 0 -1.026873 1.242019 -1.341409 39 1 0 -2.694948 0.040093 -2.559031 40 1 0 -5.980308 -1.249792 0.919846 41 1 0 -5.093314 -0.309564 -3.178870 42 1 0 -3.675431 1.985375 2.323086 43 1 0 3.095858 -1.143132 3.228503 44 1 0 -3.115512 4.364839 -1.054000 45 1 0 5.135494 -1.024529 2.246383 46 1 0 3.117838 -0.065138 -1.422343 47 1 0 7.289732 -0.391449 1.238438 48 1 0 5.291182 0.562150 -2.449905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531030 4.239654 6.295540 0.000000 5 N 4.975611 3.364844 6.045292 2.987482 0.000000 6 N 2.561240 5.341591 8.682257 3.077903 4.877435 7 N 5.885749 4.489167 6.301566 2.864133 1.349064 8 N 7.045236 4.506625 5.880753 4.817470 2.186414 9 N 9.345176 12.848772 15.737087 9.506106 11.255098 10 C 3.802553 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818183 12 C 3.569855 2.876207 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826786 14 C 3.953185 4.138201 6.363368 2.816329 5.007993 15 C 1.744521 4.162376 7.820907 2.981155 4.309196 16 C 5.225499 1.351396 3.585403 3.725988 3.282360 17 C 6.219729 3.611926 3.610847 2.754460 3.633308 18 C 2.534987 6.261314 9.942827 4.323533 5.697286 19 C 6.536943 2.337041 2.342702 4.862712 4.317487 20 C 7.373945 4.107466 2.352166 4.144186 4.592818 21 C 5.820454 3.388506 5.775631 4.225204 1.341412 22 C 1.715253 6.012496 10.130052 5.046902 5.833387 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642675 11.096970 5.128697 6.702057 25 C 7.009179 4.999582 6.173474 4.079813 2.086778 26 C 4.698378 8.733087 12.401901 6.498221 7.844398 27 C 4.972928 8.058718 11.025198 4.852395 6.794114 28 C 6.073655 10.008239 13.503633 7.428497 8.889378 29 C 6.290335 9.423646 12.245664 6.034919 7.974642 30 C 6.755900 10.316963 13.431638 7.228302 8.946123 31 C 8.189583 11.715896 14.696719 8.467439 10.208080 32 H 2.789338 2.387924 6.069236 3.304451 4.041703 33 H 3.266265 3.868751 7.410754 2.536768 2.078903 34 H 3.217817 2.282792 6.429083 3.350262 2.061184 35 H 4.400581 4.968486 6.901303 2.509483 5.192073 36 H 4.818516 3.951870 5.428560 3.121848 5.134176 37 H 3.891696 4.675442 7.063162 3.837186 5.915727 38 H 5.159563 4.537282 6.319720 0.973349 2.547316 39 H 6.419039 4.489471 4.494647 2.348309 3.909144 40 H 6.954447 2.580191 2.608400 5.832409 4.986759 41 H 8.326222 5.190388 2.590311 4.773605 5.423318 42 H 5.678133 2.970647 5.834072 4.872690 2.128573 43 H 2.451378 6.819468 11.090357 6.078996 6.631210 44 H 7.964975 5.998666 6.591557 4.682996 3.127547 45 H 4.424013 8.706433 12.639577 6.988051 8.073782 46 H 4.904936 7.434796 10.098800 3.924147 6.122204 47 H 6.774502 10.870076 14.500125 8.468466 9.802300 48 H 7.116493 9.901246 12.364633 6.202825 8.290190 6 7 8 9 10 6 N 0.000000 7 N 5.225629 0.000000 8 N 7.050569 2.253753 0.000000 9 N 7.614917 10.961682 13.053418 0.000000 10 C 3.213019 2.969890 4.411980 10.375397 0.000000 11 C 2.488334 4.469043 5.834453 10.047120 1.555562 12 C 3.591866 2.427778 3.601611 10.461420 1.547727 13 C 4.647756 3.294026 4.151075 11.798185 1.531823 14 C 2.992561 5.403211 6.895973 10.063232 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514891 4.082821 4.243683 12.912065 2.561590 17 C 5.450031 3.618736 4.525156 12.160170 2.551339 18 C 1.380664 6.099190 7.854028 6.862616 4.405226 19 C 6.840255 4.972892 4.702951 14.201799 3.854640 20 C 6.787294 4.587617 4.959590 13.510379 3.842477 21 C 6.102294 2.198889 1.322884 12.519945 3.526186 22 C 2.315815 6.493644 7.949217 7.761745 4.760265 23 C 7.360933 5.157852 5.022045 14.446037 4.320756 24 C 2.460670 6.876067 8.793004 5.387731 5.527266 25 C 6.533009 1.321992 1.355537 12.114316 4.072711 26 C 3.739888 8.073938 9.903730 4.831544 6.815692 27 C 2.842165 6.700581 8.798385 4.832249 5.589742 28 C 4.878115 8.966676 10.885114 3.509109 7.921713 29 C 4.226460 7.748170 9.886556 3.508771 6.890837 30 C 5.071104 8.820033 10.876343 2.595985 7.953031 31 C 6.475042 9.979730 12.061804 1.158054 9.283238 32 H 3.328725 4.933640 5.913544 10.941379 2.140798 33 H 3.036087 2.721163 4.204820 9.491012 2.159728 34 H 3.997853 3.302551 3.914442 11.069107 2.200615 35 H 2.752181 5.337382 7.093707 9.272759 2.809999 36 H 4.032609 5.492254 6.787103 11.025752 2.769231 37 H 3.215112 6.409206 7.848723 10.085235 3.494362 38 H 3.798611 2.054950 4.152478 9.742904 1.936758 39 H 5.212533 3.575637 4.906679 11.446104 2.725144 40 H 7.583319 5.776819 5.185211 15.052508 4.715148 41 H 7.523226 5.201951 5.603926 13.908994 4.717967 42 H 6.402014 3.226326 2.155210 13.075794 3.916646 43 H 3.358726 7.324268 8.676909 7.724881 5.770724 44 H 7.266055 2.101914 2.151016 12.363416 4.910842 45 H 4.092522 8.464603 10.136523 5.635981 7.100452 46 H 2.469932 5.935539 8.095203 5.651433 4.806787 47 H 5.842848 9.923483 11.779790 3.488965 8.902722 48 H 4.861745 7.896860 10.098102 3.487766 7.225418 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548721 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425500 5.880543 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723229 4.816231 2.436807 4.643016 6.145021 21 C 4.797927 2.527923 3.431178 6.002911 5.394146 22 C 3.914102 4.506452 6.162371 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512799 24 C 4.940130 5.573235 7.019834 5.312442 3.585361 25 C 5.598245 3.473894 4.010408 6.515990 6.180260 26 C 6.159325 6.718549 8.317244 6.569407 4.720261 27 C 5.225436 5.825497 7.025060 5.364878 4.127872 28 C 7.354486 7.858216 9.422653 7.643692 5.971465 29 C 6.588827 7.107263 8.299318 6.631935 5.513514 30 C 7.537652 8.026585 9.413858 7.669593 6.301485 31 C 8.921572 9.364586 10.722449 8.981603 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642581 34 H 2.721695 1.089874 2.897555 4.203640 3.033778 35 H 2.160619 4.172502 3.509749 1.090490 2.738070 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766533 3.750312 39 H 3.735348 3.917145 2.133605 3.577871 4.908519 40 H 5.159343 5.044444 3.426075 5.645403 6.479984 41 H 5.604232 5.735565 3.423560 5.339521 6.999166 42 H 4.942068 2.860788 3.752212 6.229838 5.529020 43 H 4.948849 5.364157 7.159071 5.825738 3.494277 44 H 6.457699 4.456991 4.797618 7.243173 7.037809 45 H 6.334158 6.888495 8.583721 6.863460 4.839118 46 H 4.581199 5.216579 6.173970 4.623364 3.728221 47 H 8.291626 8.766160 10.410435 8.612440 6.866411 48 H 7.060604 7.544481 8.550625 6.972565 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767541 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402351 4.185105 6.870470 4.129386 4.804883 22 C 6.652445 7.247172 1.368380 8.008083 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745841 1.475048 9.258361 9.117000 25 C 4.534504 4.153213 7.384876 5.130990 4.785574 26 C 9.126025 9.106638 2.508039 10.487486 10.473717 27 C 8.099626 7.516349 2.484433 9.395697 8.888632 28 C 10.322059 10.101083 3.778904 11.674915 11.479506 29 C 9.423139 8.687903 3.763851 10.700846 10.047469 30 C 10.454448 9.913563 4.266656 11.771165 11.286221 31 C 11.808453 11.139272 5.704570 13.109711 12.500545 32 H 2.766011 3.846960 4.314984 3.986055 4.811902 33 H 4.123140 4.470986 3.660367 5.449164 5.722577 34 H 2.941983 4.210031 4.681550 4.229803 5.209819 35 H 4.551001 3.774218 4.071747 5.567073 4.933134 36 H 3.380583 2.959063 5.335419 4.155644 3.803339 37 H 4.574048 4.589828 4.289927 5.531755 5.540670 38 H 3.962583 2.851110 4.918156 5.012434 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335831 4.693597 7.095681 3.997778 5.204834 43 H 7.568032 8.282263 2.213721 8.915174 9.545096 44 H 5.408745 4.672486 8.125407 5.877652 5.188100 45 H 9.249414 9.498268 2.735433 10.614258 10.840253 46 H 7.331026 6.551325 2.673530 8.582153 7.912589 47 H 11.258037 11.134459 4.655150 12.619845 12.511578 48 H 9.762348 8.771809 4.633909 10.984352 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756487 8.826322 0.000000 24 C 7.935186 2.536642 9.768462 0.000000 25 C 2.091578 7.702569 5.217709 8.163422 0.000000 26 C 9.018960 3.022462 11.072259 1.401382 9.328794 27 C 8.101136 3.766793 9.714269 1.400870 7.981324 28 C 10.095405 4.404269 12.175058 2.421977 10.203100 29 C 9.282029 4.948106 10.949107 2.422059 8.982874 30 C 10.213336 5.202951 12.118633 2.791746 10.045084 31 C 11.475740 6.616686 13.395649 4.229677 11.164119 32 H 4.769704 4.230426 4.838899 5.697232 5.924831 33 H 3.245651 3.817521 6.102002 4.693265 3.888716 34 H 2.642699 4.445463 5.187963 5.972843 4.134719 35 H 6.321395 4.870230 5.693609 4.863814 6.510947 36 H 5.984403 5.798426 4.302190 6.375507 6.461836 37 H 6.875091 4.677662 5.930528 5.330739 7.535811 38 H 3.770804 5.622411 5.056711 5.623465 3.250875 39 H 4.680248 7.217224 3.372224 7.354261 4.237611 40 H 4.581651 8.524823 2.163075 9.987067 5.829764 41 H 5.641575 9.388892 2.141564 9.781131 5.299661 42 H 1.081186 6.862534 4.882255 8.274460 3.152496 43 H 7.558055 1.079927 9.796976 2.941673 8.488653 44 H 3.135929 8.551841 5.751158 8.775395 1.080509 45 H 9.163385 2.726810 11.317341 2.162018 9.695118 46 H 7.455871 4.031226 8.803510 2.146726 7.219688 47 H 10.969780 5.068016 13.169676 3.406306 11.139797 48 H 9.611297 5.890362 11.100871 3.406729 9.087183 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805464 6.152685 8.075678 7.531706 8.391816 33 H 5.793276 4.972712 6.892850 6.217068 7.073948 34 H 7.003622 6.440615 8.236083 7.761924 8.569095 35 H 6.184226 4.662858 7.124712 5.846237 6.978725 36 H 7.651224 6.349732 8.708950 7.585317 8.679106 37 H 6.461392 5.534616 7.555048 6.775373 7.690688 38 H 6.962326 5.267850 7.825236 6.357876 7.561296 39 H 8.745060 6.945650 9.631575 8.025274 9.311012 40 H 11.157981 10.231108 12.393775 11.563092 12.578297 41 H 11.162395 9.422331 12.094471 10.502116 11.793592 42 H 9.288477 8.601736 10.444523 9.837306 10.692744 43 H 2.915979 4.304283 4.246653 5.302436 5.276819 44 H 9.947488 8.449307 10.720988 9.341921 10.443048 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399609 3.328942 0.000000 34 H 9.947806 2.561956 1.782522 0.000000 35 H 8.227306 3.061646 4.270107 4.699878 0.000000 36 H 9.963699 2.502274 4.748160 4.521658 1.777465 37 H 9.003287 2.488041 4.909277 4.831444 1.774747 38 H 8.741813 4.038729 2.568322 3.507204 3.450933 39 H 10.468004 4.301448 4.513823 4.670690 3.444674 40 H 13.943336 4.520774 6.127508 4.696193 6.453141 41 H 12.943790 5.786140 6.577152 6.217228 5.484376 42 H 12.001836 4.678405 3.636343 2.534594 6.707241 43 H 6.618868 5.166485 4.632383 5.207302 5.932830 44 H 11.473986 6.864977 4.778355 5.186518 7.124874 45 H 4.587330 6.825710 5.997508 7.007495 6.639641 46 H 4.600625 5.592879 4.469330 5.940842 3.822488 47 H 2.674412 8.950986 7.787423 9.076067 8.139429 48 H 2.673186 8.068170 6.702842 8.301852 6.074601 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096284 4.633121 2.389499 0.000000 40 H 4.974713 6.200473 5.988231 4.955803 0.000000 41 H 4.460774 6.230384 4.724364 2.501723 4.297704 42 H 6.205032 6.991428 4.582135 5.346077 4.212819 43 H 6.842648 5.654768 6.600753 8.272183 9.365792 44 H 7.148667 8.296918 3.767894 4.598415 6.605089 45 H 7.950907 6.661130 7.482262 9.248852 11.196941 46 H 5.533741 4.945360 4.346704 5.923817 9.469187 47 H 9.689194 8.460554 8.859443 10.691157 13.301586 48 H 7.840854 7.199109 6.450489 8.003920 11.903144 41 42 43 44 45 41 H 0.000000 42 H 6.127696 0.000000 43 H 10.431289 7.513833 0.000000 44 H 5.502437 4.168940 9.341236 0.000000 45 H 11.600563 9.311166 2.266880 10.393119 0.000000 46 H 8.400485 8.023798 4.774193 7.656045 4.295453 47 H 13.147590 11.272114 4.702549 11.668190 2.461195 48 H 10.446484 10.257054 6.322321 9.331748 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303880380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000848 -0.000003359 -0.000001967 2 9 0.000000521 -0.000002431 -0.000000105 3 9 -0.000000308 0.000001277 0.000000656 4 8 -0.000000328 0.000001451 0.000000685 5 7 0.000000089 -0.000001054 0.000002939 6 7 0.000000323 -0.000000232 -0.000001602 7 7 -0.000000222 0.000000336 0.000004246 8 7 -0.000000138 -0.000001120 0.000005367 9 7 -0.000000498 0.000002749 -0.000001162 10 6 -0.000000090 0.000000044 0.000000272 11 6 0.000000175 -0.000000426 -0.000001599 12 6 0.000000153 -0.000001325 0.000001500 13 6 -0.000000087 0.000000336 0.000000362 14 6 -0.000000042 0.000001031 -0.000002727 15 6 0.000000197 -0.000000960 -0.000001576 16 6 0.000000173 -0.000000854 0.000000131 17 6 -0.000000420 0.000001916 0.000000716 18 6 0.000000421 -0.000001214 -0.000001656 19 6 0.000000121 -0.000000614 0.000000275 20 6 -0.000000521 0.000002260 0.000000781 21 6 0.000000197 -0.000002192 0.000003927 22 6 0.000000660 -0.000002576 -0.000002056 23 6 -0.000000238 0.000000982 0.000000572 24 6 0.000000085 -0.000000330 -0.000001618 25 6 -0.000000304 -0.000000113 0.000005071 26 6 0.000000274 -0.000001100 -0.000002058 27 6 -0.000000200 0.000001268 -0.000000994 28 6 0.000000198 -0.000000349 -0.000001850 29 6 -0.000000450 0.000002095 -0.000001011 30 6 -0.000000186 0.000001269 -0.000001357 31 6 -0.000000304 0.000002105 -0.000001273 32 1 0.000000405 -0.000001446 -0.000001893 33 1 0.000000196 -0.000001446 0.000001586 34 1 0.000000482 -0.000002594 0.000001046 35 1 -0.000000264 0.000002010 -0.000002403 36 1 -0.000000149 0.000001487 -0.000002679 37 1 0.000000111 0.000000656 -0.000004016 38 1 -0.000000428 0.000001526 0.000001888 39 1 -0.000000669 0.000002908 0.000000839 40 1 0.000000323 -0.000001601 0.000000097 41 1 -0.000000786 0.000003484 0.000001023 42 1 0.000000400 -0.000003153 0.000003486 43 1 0.000000870 -0.000003725 -0.000002085 44 1 -0.000000618 0.000001057 0.000006240 45 1 0.000000664 -0.000002354 -0.000002441 46 1 -0.000000335 0.000001936 -0.000000787 47 1 0.000000352 -0.000000965 -0.000002217 48 1 -0.000000652 0.000003353 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000055 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 2.27D-11 DEPred=-1.57D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-7.48923665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56160 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 -0.00000 0.00000 0.00000 0.00000 3.12664 D5 -2.90048 -0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30043 -0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02897 -0.00000 0.00000 -0.00002 -0.00002 3.02894 D9 0.01399 -0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01983 -0.00000 0.00000 -0.00001 -0.00001 -1.01984 D11 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0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.550876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758167 -1.550205 2.613111 2 9 0 -3.555645 -0.925076 1.740150 3 9 0 -6.938553 -0.986894 -1.491901 4 8 0 -0.783417 0.307305 -1.221378 5 7 0 -2.204373 2.004699 0.784808 6 7 0 1.569349 -1.036715 0.238609 7 7 0 -1.995104 2.742756 -0.324901 8 7 0 -3.830469 3.466144 0.764847 9 7 0 8.697235 0.779525 -1.731533 10 6 0 -1.506735 -0.179279 -0.116389 11 6 0 -0.867489 -1.537570 0.291266 12 6 0 -1.388234 0.834173 1.047369 13 6 0 -2.976240 -0.397443 -0.489805 14 6 0 -0.783591 -2.491017 -0.903356 15 6 0 0.498887 -1.349162 0.899720 16 6 0 -3.934663 -0.764750 0.452939 17 6 0 -3.420141 -0.237112 -1.803062 18 6 0 2.669330 -0.932457 1.066501 19 6 0 -5.270030 -0.968950 0.152471 20 6 0 -4.751841 -0.432967 -2.158339 21 6 0 -3.307346 2.438438 1.413065 22 6 0 2.416526 -1.173431 2.389560 23 6 0 -5.651652 -0.795622 -1.169343 24 6 0 3.974139 -0.574152 0.479255 25 6 0 -2.994041 3.608047 -0.292383 26 6 0 5.158279 -0.666202 1.223037 27 6 0 4.034641 -0.132371 -0.848753 28 6 0 6.375588 -0.316899 0.660466 29 6 0 5.247489 0.217942 -1.422728 30 6 0 6.421315 0.127337 -0.666646 31 6 0 7.682006 0.488579 -1.256400 32 1 0 -1.519265 -1.969127 1.058048 33 1 0 -0.343987 1.144550 1.132577 34 1 0 -1.719512 0.407358 1.993894 35 1 0 -0.125533 -2.073249 -1.665983 36 1 0 -1.773743 -2.651094 -1.336013 37 1 0 -0.383465 -3.455160 -0.582691 38 1 0 -1.026864 1.242047 -1.341374 39 1 0 -2.694933 0.040137 -2.559023 40 1 0 -5.980307 -1.249814 0.919817 41 1 0 -5.093293 -0.309521 -3.178880 42 1 0 -3.675491 1.985319 2.323073 43 1 0 3.095865 -1.143134 3.228502 44 1 0 -3.115527 4.364842 -1.053962 45 1 0 5.135489 -1.024394 2.246421 46 1 0 3.117858 -0.065273 -1.422390 47 1 0 7.289724 -0.391336 1.238464 48 1 0 5.291202 0.561996 -2.449963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445427 0.000000 3 F 8.741164 4.679107 0.000000 4 O 4.531019 4.239653 6.295541 0.000000 5 N 4.975608 3.364847 6.045287 2.987481 0.000000 6 N 2.561240 5.341596 8.682255 3.077898 4.877449 7 N 5.885739 4.489177 6.301576 2.864136 1.349064 8 N 7.045240 4.506612 5.880701 4.817455 2.186414 9 N 9.345179 12.848786 15.737075 9.506104 11.255135 10 C 3.802550 2.863736 5.661177 1.407464 2.463456 11 C 2.834410 3.114579 6.351438 2.387200 3.818182 12 C 3.569852 2.876209 6.369476 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826783 14 C 3.953187 4.138186 6.363358 2.816335 5.007991 15 C 1.744521 4.162380 7.820909 2.981148 4.309200 16 C 5.225508 1.351396 3.585403 3.725988 3.282360 17 C 6.219731 3.611926 3.610847 2.754461 3.633302 18 C 2.534988 6.261324 9.942827 4.323525 5.697300 19 C 6.536953 2.337042 2.342702 4.862713 4.317486 20 C 7.373950 4.107466 2.352166 4.144187 4.592812 21 C 5.820462 3.388490 5.775586 4.225191 1.341412 22 C 1.715252 6.012508 10.130057 5.046890 5.833392 23 C 7.480785 3.588196 1.340426 4.991880 4.852240 24 C 3.981017 7.642687 11.096967 5.128690 6.702078 25 C 7.009174 4.999580 6.173452 4.079803 2.086778 26 C 4.698378 8.733092 12.401898 6.498202 7.844387 27 C 4.972931 8.058737 11.025191 4.852407 6.794180 28 C 6.073655 10.008246 13.503627 7.428481 8.889376 29 C 6.290338 9.423665 12.245654 6.034928 7.974708 30 C 6.755902 10.316976 13.431629 7.228298 8.946156 31 C 8.189585 11.715909 14.696708 8.467436 10.208116 32 H 2.789339 2.387917 6.069243 3.304452 4.041699 33 H 3.266256 3.868752 7.410752 2.536767 2.078902 34 H 3.217821 2.282795 6.429083 3.350262 2.061184 35 H 4.400585 4.968472 6.901284 2.509486 5.192072 36 H 4.818517 3.951847 5.428547 3.121860 5.134173 37 H 3.891700 4.675429 7.063156 3.837189 5.915726 38 H 5.159550 4.537284 6.319724 0.973349 2.547315 39 H 6.419039 4.489471 4.494647 2.348311 3.909137 40 H 6.954460 2.580191 2.608400 5.832410 4.986759 41 H 8.326226 5.190388 2.590312 4.773606 5.423310 42 H 5.678149 2.970617 5.834009 4.872675 2.128573 43 H 2.451376 6.819481 11.090364 6.078983 6.631215 44 H 7.964968 5.998667 6.591540 4.682987 3.127547 45 H 4.424012 8.706434 12.639579 6.988026 8.073741 46 H 4.904940 7.434821 10.098793 3.924177 6.122307 47 H 6.774502 10.870078 14.500119 8.468443 9.802279 48 H 7.116496 9.901269 12.364621 6.202845 8.290282 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050581 2.253753 0.000000 9 N 7.614916 10.961706 13.053474 0.000000 10 C 3.213022 2.969894 4.411963 10.375403 0.000000 11 C 2.488333 4.469045 5.834439 10.047117 1.555562 12 C 3.591881 2.427777 3.601610 10.461451 1.547728 13 C 4.647756 3.294035 4.151043 11.798184 1.531822 14 C 2.992558 5.403216 6.895950 10.063219 2.546838 15 C 1.296372 4.946057 6.476780 8.869481 2.534487 16 C 5.514893 4.082832 4.243655 12.912069 2.561590 17 C 5.450027 3.618743 4.525111 12.160159 2.551340 18 C 1.380665 6.099192 7.854048 6.862616 4.405227 19 C 6.840256 4.972904 4.702913 14.201799 3.854640 20 C 6.787290 4.587626 4.959537 13.510364 3.842477 21 C 6.102310 2.198889 1.322884 12.520002 3.526170 22 C 2.315814 6.493636 7.949233 7.761748 4.760263 23 C 7.360931 5.157862 5.021996 14.446027 4.320755 24 C 2.460669 6.876075 8.793035 5.387732 5.527269 25 C 6.533016 1.321992 1.355538 12.114356 4.072701 26 C 3.739893 8.073908 9.903727 4.831544 6.815686 27 C 2.842158 6.700642 8.798464 4.832249 5.589759 28 C 4.878118 8.966656 10.885123 3.509109 7.921708 29 C 4.226455 7.748230 9.886638 3.508772 6.890853 30 C 5.071103 8.820052 10.876391 2.595985 7.953036 31 C 6.475041 9.979752 12.061857 1.158054 9.283244 32 H 3.328725 4.933641 5.913527 10.941377 2.140798 33 H 3.036108 2.721156 4.204827 9.491052 2.159728 34 H 3.997871 3.302551 3.914444 11.069142 2.200616 35 H 2.752180 5.337387 7.093684 9.272747 2.809997 36 H 4.032607 5.492264 6.787071 11.025741 2.769232 37 H 3.215103 6.409211 7.848702 10.085212 3.494362 38 H 3.798608 2.054953 4.152466 9.742907 1.936759 39 H 5.212528 3.575641 4.906635 11.446088 2.725146 40 H 7.583321 5.776832 5.185179 15.052512 4.715147 41 H 7.523220 5.201958 5.603869 13.908972 4.717967 42 H 6.402033 3.226326 2.155210 13.075860 3.916626 43 H 3.358726 7.324260 8.676931 7.724889 5.770722 44 H 7.266059 2.101914 2.151016 12.363452 4.910834 45 H 4.092532 8.464542 10.136488 5.635980 7.100439 46 H 2.469919 5.935645 8.095316 5.651433 4.806818 47 H 5.842852 9.923441 11.779777 3.488965 8.902713 48 H 4.861737 7.896953 10.098215 3.487767 7.225442 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059703 0.000000 15 C 1.507546 2.889633 3.861743 2.489913 0.000000 16 C 3.167167 3.064997 1.393648 3.840414 4.494165 17 C 3.548723 3.660773 1.395492 3.583427 4.888811 18 C 3.670999 4.425514 5.880544 4.269908 2.216367 19 C 4.441279 4.372692 2.449614 4.853822 5.829523 20 C 4.723231 4.816229 2.436807 4.643012 6.145021 21 C 4.797914 2.527922 3.431147 6.002889 5.394150 22 C 3.914101 4.506457 6.162373 4.777037 2.434717 23 C 5.056885 5.074129 2.788933 5.161699 6.512800 24 C 4.940129 5.573256 7.019835 5.312437 3.585360 25 C 5.598236 3.473893 4.010392 6.515977 6.180258 26 C 6.159330 6.718543 8.317239 6.569423 4.720265 27 C 5.225428 5.825552 7.025066 5.364844 4.127868 28 C 7.354489 7.858218 9.422648 7.643702 5.971467 29 C 6.588820 7.107316 8.299323 6.631903 5.513511 30 C 7.537650 8.026614 9.413858 7.669582 6.301485 31 C 8.921570 9.364616 10.722449 8.981590 7.721615 32 H 1.094993 2.806382 2.643637 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189943 2.642586 34 H 2.721696 1.089874 2.897556 4.203639 3.033788 35 H 2.160619 4.172505 3.509737 1.090491 2.738072 36 H 2.170086 4.239837 2.690912 1.092345 3.443600 37 H 2.162228 4.697343 4.010080 1.092016 2.722373 38 H 3.227566 2.450111 2.685734 3.766538 3.750305 39 H 3.735353 3.917144 2.133605 3.577876 4.908518 40 H 5.159341 5.044444 3.426075 5.645388 6.479987 41 H 5.604234 5.735563 3.423560 5.339519 6.999165 42 H 4.942051 2.860787 3.752172 6.229809 5.529027 43 H 4.948848 5.364161 7.159073 5.825737 3.494276 44 H 6.457692 4.456990 4.797607 7.243163 7.037806 45 H 6.334170 6.888465 8.583714 6.863497 4.839127 46 H 4.581186 5.216663 6.173984 4.623303 3.728214 47 H 8.291632 8.766148 10.410426 8.612460 6.866414 48 H 7.060593 7.544552 8.550634 6.972516 6.151356 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634554 6.767537 0.000000 19 C 1.383901 2.789585 7.991884 0.000000 20 C 2.756199 1.392123 8.106964 2.428094 0.000000 21 C 3.402320 4.185065 6.870495 4.129348 4.804837 22 C 6.652453 7.247170 1.368380 8.008091 8.521571 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911142 7.745834 1.475048 9.258364 9.116993 25 C 4.534494 4.153187 7.384885 5.130977 4.785546 26 C 9.126026 9.106629 2.508039 10.487487 10.473709 27 C 8.099636 7.516346 2.484433 9.395701 8.888624 28 C 10.322059 10.101071 3.778905 11.674915 11.479495 29 C 9.423148 8.687896 3.763852 10.700849 10.047458 30 C 10.454452 9.913553 4.266656 11.771166 11.286209 31 C 11.808457 11.139261 5.704571 13.109711 12.500531 32 H 2.766013 3.846968 4.314984 3.986058 4.811911 33 H 4.123140 4.470984 3.660384 5.449164 5.722575 34 H 2.941985 4.210031 4.681570 4.229804 5.209819 35 H 4.550985 3.774206 4.071749 5.567054 4.933119 36 H 3.380564 2.959066 5.335418 4.155624 3.803337 37 H 4.574039 4.589830 4.289921 5.531746 5.540670 38 H 3.962586 2.851113 4.918148 5.012438 4.165160 39 H 3.355098 1.083637 6.547189 3.873186 2.148312 40 H 2.153584 3.872220 8.656700 1.082682 3.413417 41 H 3.839240 2.167384 8.869590 3.400585 1.083204 42 H 3.335784 4.693549 7.095714 3.997721 5.204776 43 H 7.568041 8.282261 2.213722 8.915183 9.545097 44 H 5.408739 4.672464 8.125412 5.877644 5.188077 45 H 9.249413 9.498259 2.735435 10.614260 10.840248 46 H 7.331042 6.551326 2.673530 8.582160 7.912583 47 H 11.258035 11.134446 4.655150 12.619843 12.511566 48 H 9.762360 8.771804 4.633909 10.984355 10.096420 21 22 23 24 25 21 C 0.000000 22 C 6.838265 0.000000 23 C 4.756442 8.826327 0.000000 24 C 7.935221 2.536643 9.768459 0.000000 25 C 2.091578 7.702571 5.217687 8.163440 0.000000 26 C 9.018964 3.022460 11.072256 1.401382 9.328774 27 C 8.101213 3.766799 9.714266 1.400870 7.981394 28 C 10.095420 4.404269 12.175052 2.421977 10.203091 29 C 9.282108 4.948112 10.949100 2.422060 8.982946 30 C 10.213386 5.202954 12.118627 2.791746 10.045116 31 C 11.475794 6.616689 13.395641 4.229677 11.164156 32 H 4.769686 4.230427 4.838906 5.697232 5.924821 33 H 3.245661 3.817523 6.102001 4.693291 3.888716 34 H 2.642701 4.445476 5.187963 5.972868 4.134719 35 H 6.321376 4.870233 5.693591 4.863811 6.510933 36 H 5.984372 5.798426 4.302178 6.375503 6.461822 37 H 6.875072 4.677661 5.930522 5.330727 7.535800 38 H 3.770794 5.622396 5.056714 5.623460 3.250866 39 H 4.680211 7.217218 3.372223 7.354251 4.237583 40 H 4.581618 8.524834 2.163075 9.987073 5.829754 41 H 5.641528 9.388890 2.141564 9.781120 5.299629 42 H 1.081186 6.862565 4.882194 8.274503 3.152496 43 H 7.558081 1.079927 9.796982 2.941677 8.488658 44 H 3.135929 8.551838 5.751142 8.775408 1.080509 45 H 9.163359 2.726803 11.317340 2.162019 9.695066 46 H 7.455979 4.031234 8.803508 2.146726 7.219800 47 H 10.969777 5.068013 13.169670 3.406306 11.139766 48 H 9.611402 5.890369 11.100863 3.406729 9.087290 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805471 6.152677 8.075682 7.531699 8.391815 33 H 5.793267 4.972784 6.892852 6.217137 7.073984 34 H 7.003624 6.440669 8.236092 7.761977 8.569128 35 H 6.184245 4.662823 7.124725 5.846204 6.978716 36 H 7.651239 6.349702 8.708961 7.585288 8.679097 37 H 6.461413 5.534562 7.555059 6.775322 7.690668 38 H 6.962299 5.267877 7.825213 6.357902 7.561297 39 H 8.745046 6.945642 9.631559 8.025263 9.310998 40 H 11.157986 10.231115 12.393778 11.563098 12.578301 41 H 11.162384 9.422317 12.094456 10.502098 11.793573 42 H 9.288495 8.601816 10.444552 9.837389 10.692802 43 H 2.915974 4.304295 4.246653 5.302448 5.276827 44 H 9.947462 8.449375 10.720971 9.341992 10.443075 45 H 1.084498 3.404067 2.133928 3.875384 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399647 3.328937 0.000000 34 H 9.947841 2.561950 1.782523 0.000000 35 H 8.227295 3.061646 4.270117 4.699881 0.000000 36 H 9.963688 2.502272 4.748164 4.521653 1.777465 37 H 9.003265 2.488043 4.909281 4.831444 1.774747 38 H 8.741816 4.038729 2.568319 3.507204 3.450936 39 H 10.467989 4.301458 4.513822 4.670690 3.444668 40 H 13.943340 4.520776 6.127508 4.696194 6.453122 41 H 12.943769 5.786150 6.577149 6.217227 5.484363 42 H 12.001900 4.678381 3.636357 2.534596 6.707216 43 H 6.618876 5.166484 4.632384 5.207315 5.932833 44 H 11.474019 6.864970 4.778354 5.186518 7.124861 45 H 4.587330 6.825724 5.997468 7.007475 6.639680 46 H 4.600625 5.592866 4.469441 5.940919 3.822420 47 H 2.674412 8.950993 7.787407 9.076063 8.139452 48 H 2.673186 8.068159 6.702934 8.301920 6.074550 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964140 4.801386 0.000000 39 H 3.096299 4.633127 2.389501 0.000000 40 H 4.974690 6.200461 5.988235 4.955803 0.000000 41 H 4.460777 6.230387 4.724367 2.501722 4.297704 42 H 6.204989 6.991402 4.582123 5.346035 4.212766 43 H 6.842647 5.654767 6.600738 8.272177 9.365805 44 H 7.148657 8.296908 3.767886 4.598389 6.605084 45 H 7.950942 6.661182 7.482220 9.248839 11.196947 46 H 5.533687 4.945270 4.346765 5.923815 9.469197 47 H 9.689215 8.460583 8.859409 10.691139 13.301589 48 H 7.840808 7.199034 6.450534 8.003911 11.903150 41 42 43 44 45 41 H 0.000000 42 H 6.127638 0.000000 43 H 10.431287 7.513873 0.000000 44 H 5.502409 4.168940 9.341236 0.000000 45 H 11.600557 9.311155 2.266859 10.393058 0.000000 46 H 8.400471 8.023903 4.774208 7.656157 4.295454 47 H 13.147575 11.272125 4.702543 11.668149 2.461193 48 H 10.446463 10.257159 6.322336 9.331856 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894092 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6308364411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 -0.000002 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3373 2812. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000671 -0.000003115 -0.000002048 2 9 0.000000375 -0.000002397 -0.000000163 3 9 -0.000000282 0.000001290 0.000000682 4 8 -0.000000507 0.000001370 0.000000714 5 7 -0.000000172 -0.000001168 0.000003198 6 7 -0.000000034 -0.000000364 -0.000001529 7 7 -0.000000637 -0.000000518 0.000003250 8 7 -0.000000506 -0.000001920 0.000004714 9 7 -0.000000418 0.000002721 -0.000001230 10 6 0.000000268 -0.000000078 0.000000330 11 6 0.000000121 -0.000000525 -0.000001473 12 6 0.000000259 -0.000001292 0.000001420 13 6 -0.000000190 0.000000422 0.000000296 14 6 -0.000000041 0.000000927 -0.000002838 15 6 0.000000462 -0.000001022 -0.000001736 16 6 0.000000235 -0.000000915 0.000000308 17 6 -0.000000500 0.000001988 0.000000678 18 6 0.000000061 -0.000001046 -0.000001901 19 6 0.000000129 -0.000000598 0.000000281 20 6 -0.000000480 0.000002263 0.000000831 21 6 0.000000610 -0.000001640 0.000004339 22 6 0.000000833 -0.000002827 -0.000001626 23 6 -0.000000289 0.000000963 0.000000468 24 6 0.000000350 -0.000000299 -0.000001591 25 6 0.000000103 0.000001183 0.000006225 26 6 0.000000481 -0.000001159 -0.000001941 27 6 -0.000000292 0.000001391 -0.000001204 28 6 0.000000186 -0.000000352 -0.000001891 29 6 -0.000000264 0.000002111 -0.000000864 30 6 -0.000000070 0.000001276 -0.000001511 31 6 -0.000000565 0.000002134 -0.000001085 32 1 0.000000516 -0.000001416 -0.000002021 33 1 0.000000172 -0.000001391 0.000001634 34 1 0.000000452 -0.000002602 0.000000977 35 1 -0.000000271 0.000002022 -0.000002355 36 1 -0.000000112 0.000001471 -0.000002672 37 1 0.000000114 0.000000692 -0.000004015 38 1 -0.000000438 0.000001564 0.000001902 39 1 -0.000000581 0.000002889 0.000000868 40 1 0.000000332 -0.000001598 0.000000109 41 1 -0.000000808 0.000003467 0.000001035 42 1 0.000000451 -0.000003085 0.000003391 43 1 0.000000989 -0.000003701 -0.000002093 44 1 -0.000000577 0.000000960 0.000006172 45 1 0.000000596 -0.000002404 -0.000002511 46 1 -0.000000396 0.000001951 -0.000000727 47 1 0.000000340 -0.000000991 -0.000002273 48 1 -0.000000677 0.000003373 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000095 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 2.05D-11 DEPred=-3.55D-11 R=-5.76D-01 Trust test=-5.76D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.98709832D-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: 0.43415 0.56585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56160 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 -0.00000 0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 0.00000 2.64409 R50 2.04885 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.472557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758163 -1.550202 2.613111 2 9 0 -3.555646 -0.925066 1.740154 3 9 0 -6.938559 -0.986903 -1.491892 4 8 0 -0.783422 0.307293 -1.221389 5 7 0 -2.204369 2.004700 0.784794 6 7 0 1.569347 -1.036717 0.238608 7 7 0 -1.995111 2.742745 -0.324924 8 7 0 -3.830446 3.466165 0.764851 9 7 0 8.697233 0.779537 -1.731522 10 6 0 -1.506737 -0.179285 -0.116395 11 6 0 -0.867490 -1.537574 0.291265 12 6 0 -1.388231 0.834174 1.047357 13 6 0 -2.976243 -0.397449 -0.489806 14 6 0 -0.783591 -2.491025 -0.903354 15 6 0 0.498885 -1.349164 0.899720 16 6 0 -3.934664 -0.764748 0.452942 17 6 0 -3.420146 -0.237128 -1.803064 18 6 0 2.669328 -0.932457 1.066501 19 6 0 -5.270032 -0.968948 0.152478 20 6 0 -4.751846 -0.432984 -2.158338 21 6 0 -3.307324 2.438459 1.413069 22 6 0 2.416524 -1.173429 2.389561 23 6 0 -5.651657 -0.795630 -1.169337 24 6 0 3.974137 -0.574150 0.479257 25 6 0 -2.994033 3.608054 -0.292392 26 6 0 5.158280 -0.666235 1.223029 27 6 0 4.034635 -0.132333 -0.848739 28 6 0 6.375589 -0.316928 0.660461 29 6 0 5.247483 0.217984 -1.422711 30 6 0 6.421313 0.127345 -0.666639 31 6 0 7.682004 0.488591 -1.256390 32 1 0 -1.519267 -1.969129 1.058048 33 1 0 -0.343984 1.144549 1.132562 34 1 0 -1.719508 0.407362 1.993885 35 1 0 -0.125531 -2.073260 -1.665981 36 1 0 -1.773742 -2.651102 -1.336013 37 1 0 -0.383467 -3.455167 -0.582685 38 1 0 -1.026870 1.242034 -1.341390 39 1 0 -2.694938 0.040115 -2.559027 40 1 0 -5.980309 -1.249807 0.919827 41 1 0 -5.093301 -0.309545 -3.178878 42 1 0 -3.675459 1.985351 2.323086 43 1 0 3.095862 -1.143127 3.228503 44 1 0 -3.115522 4.364844 -1.053975 45 1 0 5.135492 -1.024459 2.246402 46 1 0 3.117849 -0.065208 -1.422368 47 1 0 7.289729 -0.391392 1.238450 48 1 0 5.291194 0.562067 -2.449936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445425 0.000000 3 F 8.741161 4.679107 0.000000 4 O 4.531023 4.239654 6.295540 0.000000 5 N 4.975608 3.364845 6.045290 2.987482 0.000000 6 N 2.561240 5.341596 8.682256 3.077902 4.877445 7 N 5.885743 4.489171 6.301569 2.864135 1.349064 8 N 7.045236 4.506621 5.880737 4.817466 2.186414 9 N 9.345178 12.848783 15.737080 9.506107 11.255123 10 C 3.802551 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569852 2.876208 6.369477 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826785 14 C 3.953187 4.138194 6.363363 2.816332 5.007993 15 C 1.744521 4.162380 7.820908 2.981152 4.309199 16 C 5.225505 1.351396 3.585403 3.725988 3.282360 17 C 6.219730 3.611927 3.610847 2.754460 3.633305 18 C 2.534987 6.261322 9.942827 4.323529 5.697295 19 C 6.536950 2.337041 2.342702 4.862712 4.317487 20 C 7.373948 4.107466 2.352166 4.144186 4.592816 21 C 5.820456 3.388502 5.775618 4.225200 1.341412 22 C 1.715252 6.012505 10.130056 5.046895 5.833390 23 C 7.480781 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642684 11.096969 5.128695 6.702071 25 C 7.009175 4.999582 6.173469 4.079811 2.086778 26 C 4.698377 8.733093 12.401900 6.498212 7.844396 27 C 4.972929 8.058731 11.025194 4.852403 6.794153 28 C 6.073655 10.008246 13.503630 7.428489 8.889382 29 C 6.290337 9.423659 12.245659 6.034926 7.974681 30 C 6.755901 10.316973 13.431633 7.228302 8.946146 31 C 8.189584 11.715906 14.696713 8.467439 10.208104 32 H 2.789339 2.387923 6.069241 3.304451 4.041701 33 H 3.266258 3.868752 7.410753 2.536768 2.078902 34 H 3.217819 2.282793 6.429083 3.350262 2.061184 35 H 4.400583 4.968480 6.901292 2.509485 5.192073 36 H 4.818517 3.951858 5.428553 3.121854 5.134175 37 H 3.891699 4.675437 7.063158 3.837188 5.915727 38 H 5.159555 4.537283 6.319721 0.973349 2.547316 39 H 6.419037 4.489471 4.494647 2.348309 3.909142 40 H 6.954456 2.580191 2.608400 5.832409 4.986759 41 H 8.326224 5.190388 2.590311 4.773605 5.423315 42 H 5.678139 2.970638 5.834053 4.872685 2.128573 43 H 2.451377 6.819478 11.090362 6.078988 6.631213 44 H 7.964970 5.998667 6.591553 4.682995 3.127547 45 H 4.424012 8.706436 12.639578 6.988038 8.073764 46 H 4.904938 7.434812 10.098796 3.924164 6.122261 47 H 6.774502 10.870081 14.500123 8.468455 9.802294 48 H 7.116494 9.901262 12.364627 6.202838 8.290243 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050578 2.253753 0.000000 9 N 7.614916 10.961702 13.053451 0.000000 10 C 3.213022 2.969891 4.411975 10.375402 0.000000 11 C 2.488334 4.469044 5.834449 10.047119 1.555562 12 C 3.591877 2.427778 3.601611 10.461441 1.547728 13 C 4.647756 3.294029 4.151065 11.798186 1.531823 14 C 2.992558 5.403213 6.895966 10.063223 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534488 16 C 5.514893 4.082825 4.243675 12.912069 2.561590 17 C 5.450028 3.618738 4.525142 12.160164 2.551339 18 C 1.380664 6.099194 7.854039 6.862616 4.405227 19 C 6.840257 4.972896 4.702939 14.201801 3.854640 20 C 6.787292 4.587620 4.959574 13.510370 3.842477 21 C 6.102305 2.198889 1.322884 12.519978 3.526181 22 C 2.315814 6.493641 7.949223 7.761747 4.760264 23 C 7.360933 5.157855 5.022030 14.446032 4.320756 24 C 2.460670 6.876076 8.793022 5.387731 5.527269 25 C 6.533016 1.321992 1.355537 12.114343 4.072709 26 C 3.739891 8.073928 9.903730 4.831544 6.815690 27 C 2.842161 6.700618 8.798429 4.832249 5.589752 28 C 4.878117 8.966672 10.885121 3.509109 7.921712 29 C 4.226458 7.748208 9.886603 3.508771 6.890847 30 C 5.071104 8.820050 10.876372 2.595985 7.953035 31 C 6.475041 9.979749 12.061835 1.158054 9.283243 32 H 3.328725 4.933640 5.913538 10.941377 2.140798 33 H 3.036102 2.721161 4.204822 9.491039 2.159728 34 H 3.997865 3.302551 3.914442 11.069131 2.200615 35 H 2.752179 5.337384 7.093700 9.272750 2.809998 36 H 4.032607 5.492258 6.787092 11.025744 2.769231 37 H 3.215105 6.409209 7.848717 10.085220 3.494362 38 H 3.798611 2.054951 4.152475 9.742910 1.936758 39 H 5.212529 3.575638 4.906665 11.446094 2.725144 40 H 7.583322 5.776823 5.185201 15.052512 4.715148 41 H 7.523222 5.201953 5.603908 13.908981 4.717967 42 H 6.402026 3.226326 2.155210 13.075830 3.916640 43 H 3.358726 7.324264 8.676918 7.724884 5.770723 44 H 7.266061 2.101914 2.151016 12.363441 4.910840 45 H 4.092527 8.464575 10.136505 5.635981 7.100446 46 H 2.469926 5.935599 8.095266 5.651433 4.806805 47 H 5.842850 9.923467 11.779785 3.488965 8.902719 48 H 4.861741 7.896915 10.098166 3.487767 7.225432 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507547 2.889631 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840421 4.494164 17 C 3.548722 3.660774 1.395492 3.583427 4.888811 18 C 3.670999 4.425510 5.880544 4.269908 2.216367 19 C 4.441281 4.372692 2.449614 4.853828 5.829523 20 C 4.723230 4.816230 2.436807 4.643013 6.145021 21 C 4.797923 2.527923 3.431169 6.002903 5.394149 22 C 3.914102 4.506455 6.162372 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161703 6.512800 24 C 4.940129 5.573249 7.019835 5.312438 3.585361 25 C 5.598243 3.473894 4.010404 6.515987 6.180260 26 C 6.159328 6.718549 8.317242 6.569414 4.720263 27 C 5.225432 5.825529 7.025064 5.364859 4.127870 28 C 7.354487 7.858221 9.422652 7.643695 5.971466 29 C 6.588824 7.107295 8.299322 6.631917 5.513513 30 C 7.537652 8.026604 9.413859 7.669586 6.301485 31 C 8.921571 9.364606 10.722450 8.981594 7.721616 32 H 1.094993 2.806384 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642584 34 H 2.721695 1.089874 2.897555 4.203639 3.033785 35 H 2.160619 4.172504 3.509742 1.090490 2.738070 36 H 2.170086 4.239837 2.690915 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766536 3.750308 39 H 3.735349 3.917144 2.133605 3.577872 4.908517 40 H 5.159343 5.044444 3.426075 5.645395 6.479987 41 H 5.604233 5.735564 3.423560 5.339518 6.999165 42 H 4.942063 2.860787 3.752200 6.229828 5.529025 43 H 4.948849 5.364159 7.159072 5.825738 3.494276 44 H 6.457698 4.456991 4.797616 7.243171 7.037809 45 H 6.334164 6.888482 8.583718 6.863477 4.839122 46 H 4.581193 5.216626 6.173979 4.623332 3.728218 47 H 8.291629 8.766157 10.410431 8.612449 6.866412 48 H 7.060599 7.544522 8.550631 6.972538 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634553 6.767538 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402342 4.185092 6.870484 4.129374 4.804869 22 C 6.652451 7.247170 1.368380 8.008089 8.521571 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911141 7.745837 1.475048 9.258364 9.116996 25 C 4.534502 4.153206 7.384882 5.130987 4.785567 26 C 9.126027 9.106633 2.508039 10.487488 10.473712 27 C 8.099633 7.516347 2.484433 9.395700 8.888627 28 C 10.322061 10.101077 3.778905 11.674916 11.479500 29 C 9.423146 8.687899 3.763852 10.700848 10.047462 30 C 10.454452 9.913558 4.266656 11.771167 11.286214 31 C 11.808457 11.139266 5.704570 13.109712 12.500537 32 H 2.766013 3.846964 4.314984 3.986058 4.811907 33 H 4.123140 4.470985 3.660378 5.449164 5.722577 34 H 2.941983 4.210031 4.681563 4.229803 5.209819 35 H 4.550993 3.774211 4.071747 5.567063 4.933125 36 H 3.380573 2.959063 5.335418 4.155633 3.803337 37 H 4.574044 4.589828 4.289922 5.531750 5.540669 38 H 3.962584 2.851111 4.918153 5.012435 4.165157 39 H 3.355098 1.083637 6.547190 3.873186 2.148312 40 H 2.153584 3.872220 8.656699 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335816 4.693582 7.095698 3.997760 5.204816 43 H 7.568038 8.282262 2.213722 8.915181 9.545097 44 H 5.408744 4.672480 8.125411 5.877651 5.188094 45 H 9.249415 9.498263 2.735433 10.614260 10.840250 46 H 7.331036 6.551325 2.673530 8.582158 7.912586 47 H 11.258038 11.134452 4.655150 12.619845 12.511572 48 H 9.762356 8.771807 4.633909 10.984355 10.096425 21 22 23 24 25 21 C 0.000000 22 C 6.838253 0.000000 23 C 4.756474 8.826326 0.000000 24 C 7.935206 2.536642 9.768461 0.000000 25 C 2.091578 7.702569 5.217704 8.163435 0.000000 26 C 9.018963 3.022461 11.072258 1.401382 9.328786 27 C 8.101179 3.766796 9.714267 1.400870 7.981365 28 C 10.095414 4.404269 12.175055 2.421977 10.203099 29 C 9.282073 4.948109 10.949104 2.422059 8.982916 30 C 10.213365 5.202952 12.118630 2.791746 10.045105 31 C 11.475771 6.616687 13.395645 4.229677 11.164144 32 H 4.769698 4.230427 4.838904 5.697232 5.924829 33 H 3.245654 3.817522 6.102002 4.693283 3.888716 34 H 2.642699 4.445472 5.187963 5.972860 4.134719 35 H 6.321389 4.870231 5.693599 4.863810 6.510943 36 H 5.984392 5.798426 4.302183 6.375504 6.461833 37 H 6.875085 4.677662 5.930524 5.330731 7.535809 38 H 3.770801 5.622403 5.056711 5.623465 3.250873 39 H 4.680236 7.217220 3.372224 7.354255 4.237603 40 H 4.581641 8.524831 2.163075 9.987072 5.829762 41 H 5.641561 9.388891 2.141564 9.781124 5.299652 42 H 1.081186 6.862548 4.882236 8.274483 3.152496 43 H 7.558065 1.079927 9.796981 2.941675 8.488653 44 H 3.135929 8.551839 5.751155 8.775405 1.080509 45 H 9.163372 2.726807 11.317341 2.162018 9.695093 46 H 7.455930 4.031230 8.803509 2.146726 7.219750 47 H 10.969780 5.068014 13.169674 3.406306 11.139785 48 H 9.611356 5.890366 11.100867 3.406729 9.087245 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152681 8.075680 7.531703 8.391816 33 H 5.793275 4.972754 6.892856 6.217110 7.073972 34 H 7.003627 6.440647 8.236092 7.761956 8.569117 35 H 6.184234 4.662838 7.124717 5.846218 6.978719 36 H 7.651230 6.349715 8.708954 7.585300 8.679100 37 H 6.461401 5.534586 7.555051 6.775344 7.690675 38 H 6.962314 5.267867 7.825227 6.357893 7.561300 39 H 8.745051 6.945645 9.631566 8.025267 9.311004 40 H 11.157986 10.231113 12.393779 11.563097 12.578301 41 H 11.162389 9.422322 12.094462 10.502106 11.793581 42 H 9.288487 8.601779 10.444539 9.837352 10.692776 43 H 2.915976 4.304289 4.246652 5.302442 5.276823 44 H 9.947478 8.449347 10.720983 9.341963 10.443068 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399634 3.328939 0.000000 34 H 9.947829 2.561952 1.782522 0.000000 35 H 8.227298 3.061646 4.270113 4.699879 0.000000 36 H 9.963691 2.502274 4.748162 4.521655 1.777465 37 H 9.003273 2.488042 4.909279 4.831444 1.774747 38 H 8.741818 4.038729 2.568322 3.507204 3.450935 39 H 10.467995 4.301453 4.513823 4.670690 3.444669 40 H 13.943340 4.520777 6.127508 4.696194 6.453131 41 H 12.943778 5.786145 6.577151 6.217227 5.484368 42 H 12.001871 4.678397 3.636347 2.534594 6.707233 43 H 6.618872 5.166485 4.632383 5.207311 5.932831 44 H 11.474009 6.864976 4.778354 5.186518 7.124871 45 H 4.587330 6.825716 5.997490 7.007488 6.639660 46 H 4.600625 5.592873 4.469392 5.940886 3.822451 47 H 2.674412 8.950989 7.787419 9.076069 8.139439 48 H 2.673186 8.068165 6.702895 8.301892 6.074573 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964134 4.801385 0.000000 39 H 3.096290 4.633123 2.389498 0.000000 40 H 4.974701 6.200467 5.988232 4.955803 0.000000 41 H 4.460774 6.230384 4.724364 2.501723 4.297704 42 H 6.205017 6.991420 4.582131 5.346063 4.212803 43 H 6.842648 5.654768 6.600745 8.272178 9.365801 44 H 7.148666 8.296916 3.767893 4.598408 6.605089 45 H 7.950923 6.661155 7.482242 9.248843 11.196946 46 H 5.533712 4.945311 4.346739 5.923815 9.469193 47 H 9.689203 8.460566 8.859429 10.691146 13.301590 48 H 7.840829 7.199067 6.450516 8.003914 11.903149 41 42 43 44 45 41 H 0.000000 42 H 6.127678 0.000000 43 H 10.431288 7.513850 0.000000 44 H 5.502430 4.168940 9.341234 0.000000 45 H 11.600559 9.311160 2.266869 10.393090 0.000000 46 H 8.400476 8.023855 4.774201 7.656108 4.295454 47 H 13.147582 11.272120 4.702545 11.668172 2.461194 48 H 10.446472 10.257112 6.322328 9.331811 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302308323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2759 1903. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000891 -0.000003168 -0.000001962 2 9 0.000000491 -0.000002425 -0.000000153 3 9 -0.000000339 0.000001280 0.000000652 4 8 -0.000000357 0.000001429 0.000000715 5 7 0.000000013 -0.000001172 0.000003089 6 7 0.000000138 -0.000000194 -0.000001720 7 7 -0.000000172 0.000000269 0.000004081 8 7 -0.000000110 -0.000001279 0.000005302 9 7 -0.000000430 0.000002762 -0.000001191 10 6 -0.000000104 0.000000006 0.000000276 11 6 0.000000138 -0.000000457 -0.000001596 12 6 0.000000181 -0.000001370 0.000001467 13 6 -0.000000155 0.000000342 0.000000400 14 6 -0.000000051 0.000001035 -0.000002749 15 6 0.000000270 -0.000001078 -0.000001614 16 6 0.000000228 -0.000000843 0.000000089 17 6 -0.000000376 0.000001933 0.000000790 18 6 0.000000323 -0.000001168 -0.000001571 19 6 0.000000163 -0.000000616 0.000000302 20 6 -0.000000493 0.000002282 0.000000760 21 6 0.000000205 -0.000002045 0.000003918 22 6 0.000000638 -0.000002755 -0.000001879 23 6 -0.000000255 0.000000953 0.000000619 24 6 0.000000152 -0.000000296 -0.000001626 25 6 -0.000000399 0.000000113 0.000005232 26 6 0.000000462 -0.000001117 -0.000001934 27 6 -0.000000203 0.000001322 -0.000001172 28 6 0.000000252 -0.000000207 -0.000002160 29 6 -0.000000102 0.000002075 -0.000000869 30 6 -0.000000001 0.000001316 -0.000001448 31 6 -0.000000810 0.000001968 -0.000001034 32 1 0.000000433 -0.000001433 -0.000001934 33 1 0.000000208 -0.000001423 0.000001593 34 1 0.000000487 -0.000002587 0.000001023 35 1 -0.000000268 0.000002004 -0.000002396 36 1 -0.000000123 0.000001479 -0.000002670 37 1 0.000000120 0.000000661 -0.000004013 38 1 -0.000000408 0.000001547 0.000001878 39 1 -0.000000675 0.000002903 0.000000831 40 1 0.000000319 -0.000001605 0.000000087 41 1 -0.000000804 0.000003488 0.000001007 42 1 0.000000424 -0.000003154 0.000003443 43 1 0.000000881 -0.000003730 -0.000002121 44 1 -0.000000589 0.000001037 0.000006225 45 1 0.000000617 -0.000002339 -0.000002441 46 1 -0.000000401 0.000001901 -0.000000781 47 1 0.000000284 -0.000000946 -0.000002215 48 1 -0.000000695 0.000003302 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000073 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -4.18D-11 DEPred=-4.47D-11 R= 9.35D-01 Trust test= 9.35D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.30072793D-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: 0.44675 0.55325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 -0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02102 -0.00000 -0.00000 -0.00000 -0.00000 0.02102 D103 0.00803 0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 -0.00000 -0.00000 -0.00000 -3.12064 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.871332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550200 2.613109 2 9 0 -3.555646 -0.925076 1.740150 3 9 0 -6.938559 -0.986900 -1.491896 4 8 0 -0.783423 0.307298 -1.221387 5 7 0 -2.204372 2.004697 0.784801 6 7 0 1.569347 -1.036717 0.238606 7 7 0 -1.995112 2.742748 -0.324913 8 7 0 -3.830448 3.466164 0.764864 9 7 0 8.697236 0.779528 -1.731524 10 6 0 -1.506738 -0.179284 -0.116395 11 6 0 -0.867489 -1.537574 0.291261 12 6 0 -1.388234 0.834171 1.047361 13 6 0 -2.976244 -0.397448 -0.489807 14 6 0 -0.783589 -2.491020 -0.903362 15 6 0 0.498885 -1.349164 0.899717 16 6 0 -3.934665 -0.764752 0.452939 17 6 0 -3.420147 -0.237120 -1.803064 18 6 0 2.669327 -0.932456 1.066500 19 6 0 -5.270032 -0.968952 0.152474 20 6 0 -4.751847 -0.432975 -2.158339 21 6 0 -3.307326 2.438454 1.413078 22 6 0 2.416522 -1.173429 2.389559 23 6 0 -5.651657 -0.795628 -1.169340 24 6 0 3.974138 -0.574150 0.479256 25 6 0 -2.994034 3.608057 -0.292377 26 6 0 5.158276 -0.666203 1.223039 27 6 0 4.034641 -0.132366 -0.848751 28 6 0 6.375586 -0.316899 0.660470 29 6 0 5.247490 0.217947 -1.422724 30 6 0 6.421315 0.127340 -0.666641 31 6 0 7.682006 0.488583 -1.256392 32 1 0 -1.519266 -1.969132 1.058042 33 1 0 -0.343987 1.144547 1.132568 34 1 0 -1.719511 0.407356 1.993886 35 1 0 -0.125529 -2.073252 -1.665987 36 1 0 -1.773740 -2.651098 -1.336021 37 1 0 -0.383464 -3.455163 -0.582695 38 1 0 -1.026871 1.242040 -1.341384 39 1 0 -2.694940 0.040127 -2.559026 40 1 0 -5.980309 -1.249815 0.919822 41 1 0 -5.093301 -0.309532 -3.178879 42 1 0 -3.675462 1.985343 2.323093 43 1 0 3.095860 -1.143129 3.228502 44 1 0 -3.115522 4.364851 -1.053957 45 1 0 5.135485 -1.024398 2.246422 46 1 0 3.117858 -0.065266 -1.422389 47 1 0 7.289722 -0.391338 1.238468 48 1 0 5.291204 0.562003 -2.449958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445422 0.000000 3 F 8.741160 4.679107 0.000000 4 O 4.531020 4.239654 6.295540 0.000000 5 N 4.975602 3.364848 6.045290 2.987482 0.000000 6 N 2.561240 5.341597 8.682257 3.077903 4.877447 7 N 5.885737 4.489174 6.301570 2.864135 1.349064 8 N 7.045229 4.506626 5.880739 4.817467 2.186414 9 N 9.345178 12.848786 15.737082 9.506110 11.255131 10 C 3.802548 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351439 2.387200 3.818183 12 C 3.569847 2.876209 6.369477 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953189 4.138193 6.363364 2.816332 5.007993 15 C 1.744521 4.162379 7.820909 2.981151 4.309199 16 C 5.225503 1.351396 3.585403 3.725988 3.282361 17 C 6.219729 3.611927 3.610847 2.754460 3.633304 18 C 2.534987 6.261322 9.942828 4.323529 5.697295 19 C 6.536948 2.337041 2.342702 4.862712 4.317488 20 C 7.373947 4.107466 2.352166 4.144185 4.592815 21 C 5.820450 3.388506 5.775619 4.225200 1.341412 22 C 1.715252 6.012504 10.130056 5.046894 5.833387 23 C 7.480780 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642685 11.096970 5.128696 6.702074 25 C 7.009168 4.999587 6.173472 4.079812 2.086778 26 C 4.698377 8.733090 12.401901 6.498209 7.844383 27 C 4.972931 8.058738 11.025197 4.852412 6.794175 28 C 6.073655 10.008244 13.503630 7.428487 8.889373 29 C 6.290338 9.423666 12.245662 6.034934 7.974703 30 C 6.755902 10.316975 13.431635 7.228304 8.946152 31 C 8.189584 11.715909 14.696715 8.467442 10.208112 32 H 2.789339 2.387921 6.069242 3.304451 4.041702 33 H 3.266250 3.868753 7.410753 2.536768 2.078902 34 H 3.217813 2.282794 6.429081 3.350262 2.061184 35 H 4.400585 4.968479 6.901293 2.509485 5.192073 36 H 4.818519 3.951857 5.428555 3.121855 5.134176 37 H 3.891703 4.675435 7.063161 3.837188 5.915727 38 H 5.159551 4.537284 6.319721 0.973349 2.547316 39 H 6.419036 4.489471 4.494647 2.348309 3.909139 40 H 6.954454 2.580191 2.608400 5.832409 4.986760 41 H 8.326223 5.190388 2.590311 4.773605 5.423313 42 H 5.678133 2.970642 5.834052 4.872685 2.128573 43 H 2.451377 6.819477 11.090362 6.078987 6.631210 44 H 7.964963 5.998672 6.591558 4.682996 3.127547 45 H 4.424012 8.706430 12.639579 6.988031 8.073738 46 H 4.904940 7.434822 10.098800 3.924182 6.122301 47 H 6.774502 10.870076 14.500122 8.468450 9.802276 48 H 7.116496 9.901271 12.364630 6.202850 8.290277 6 7 8 9 10 6 N 0.000000 7 N 5.225637 0.000000 8 N 7.050580 2.253753 0.000000 9 N 7.614916 10.961710 13.053460 0.000000 10 C 3.213023 2.969892 4.411976 10.375405 0.000000 11 C 2.488334 4.469044 5.834450 10.047118 1.555562 12 C 3.591878 2.427778 3.601611 10.461447 1.547728 13 C 4.647757 3.294031 4.151067 11.798188 1.531823 14 C 2.992557 5.403214 6.895968 10.063219 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534487 16 C 5.514894 4.082827 4.243679 12.912071 2.561590 17 C 5.450030 3.618738 4.525143 12.160166 2.551339 18 C 1.380664 6.099193 7.854038 6.862616 4.405227 19 C 6.840257 4.972898 4.702943 14.201802 3.854640 20 C 6.787293 4.587620 4.959574 13.510372 3.842477 21 C 6.102307 2.198889 1.322884 12.519987 3.526182 22 C 2.315814 6.493637 7.949220 7.761748 4.760263 23 C 7.360934 5.157856 5.022033 14.446034 4.320756 24 C 2.460670 6.876078 8.793024 5.387731 5.527270 25 C 6.533018 1.321992 1.355537 12.114351 4.072711 26 C 3.739893 8.073913 9.903714 4.831544 6.815687 27 C 2.842159 6.700643 8.798454 4.832249 5.589760 28 C 4.878118 8.966661 10.885109 3.509109 7.921710 29 C 4.226456 7.748232 9.886628 3.508771 6.890855 30 C 5.071104 8.820056 10.876378 2.595985 7.953038 31 C 6.475041 9.979756 12.061843 1.158054 9.283246 32 H 3.328725 4.933641 5.913540 10.941376 2.140798 33 H 3.036104 2.721161 4.204822 9.491046 2.159728 34 H 3.997867 3.302551 3.914442 11.069137 2.200615 35 H 2.752178 5.337385 7.093701 9.272746 2.809998 36 H 4.032606 5.492260 6.787095 11.025740 2.769232 37 H 3.215103 6.409209 7.848719 10.085212 3.494362 38 H 3.798612 2.054952 4.152475 9.742914 1.936758 39 H 5.212531 3.575637 4.906664 11.446096 2.725144 40 H 7.583322 5.776825 5.185206 15.052514 4.715148 41 H 7.523223 5.201952 5.603908 13.908983 4.717967 42 H 6.402028 3.226326 2.155210 13.075839 3.916641 43 H 3.358726 7.324261 8.676914 7.724887 5.770722 44 H 7.266062 2.101914 2.151016 12.363450 4.910842 45 H 4.092531 8.464548 10.136474 5.635980 7.100439 46 H 2.469921 5.935643 8.095309 5.651433 4.806819 47 H 5.842852 9.923447 11.779762 3.488965 8.902714 48 H 4.861738 7.896953 10.098206 3.487766 7.225443 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507547 2.889631 3.861743 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840421 4.494164 17 C 3.548723 3.660773 1.395492 3.583430 4.888812 18 C 3.670999 4.425510 5.880544 4.269907 2.216367 19 C 4.441281 4.372692 2.449614 4.853829 5.829523 20 C 4.723231 4.816229 2.436807 4.643015 6.145022 21 C 4.797924 2.527923 3.431170 6.002905 5.394149 22 C 3.914102 4.506453 6.162372 4.777038 2.434717 23 C 5.056886 5.074129 2.788933 5.161704 6.512800 24 C 4.940130 5.573252 7.019837 5.312437 3.585361 25 C 5.598245 3.473894 4.010407 6.515990 6.180260 26 C 6.159330 6.718540 8.317240 6.569422 4.720265 27 C 5.225430 5.825547 7.025070 5.364846 4.127869 28 C 7.354489 7.858215 9.422651 7.643701 5.971467 29 C 6.588822 7.107311 8.299328 6.631904 5.513512 30 C 7.537652 8.026610 9.413862 7.669582 6.301485 31 C 8.921570 9.364612 10.722453 8.981590 7.721615 32 H 1.094993 2.806384 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642583 34 H 2.721695 1.089874 2.897554 4.203639 3.033785 35 H 2.160619 4.172504 3.509743 1.090490 2.738070 36 H 2.170086 4.239838 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766536 3.750308 39 H 3.735351 3.917143 2.133605 3.577875 4.908518 40 H 5.159342 5.044444 3.426075 5.645395 6.479987 41 H 5.604234 5.735563 3.423561 5.339522 6.999166 42 H 4.942064 2.860788 3.752200 6.229829 5.529025 43 H 4.948849 5.364157 7.159072 5.825739 3.494276 44 H 6.457699 4.456991 4.797619 7.243174 7.037809 45 H 6.334169 6.888463 8.583714 6.863494 4.839126 46 H 4.581188 5.216657 6.173988 4.623307 3.728215 47 H 8.291632 8.766145 10.410429 8.612459 6.866414 48 H 7.060595 7.544547 8.550639 6.972519 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634553 6.767539 0.000000 19 C 1.383902 2.789585 7.991884 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402345 4.185092 6.870483 4.129377 4.804869 22 C 6.652450 7.247170 1.368381 8.008089 8.521571 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911142 7.745839 1.475048 9.258365 9.116998 25 C 4.534506 4.153208 7.384881 5.130992 4.785569 26 C 9.126025 9.106633 2.508039 10.487487 10.473713 27 C 8.099638 7.516352 2.484434 9.395705 8.888631 28 C 10.322059 10.101077 3.778905 11.674916 11.479500 29 C 9.423151 8.687904 3.763852 10.700853 10.047466 30 C 10.454454 9.913560 4.266657 11.771169 11.286216 31 C 11.808459 11.139268 5.704571 13.109714 12.500539 32 H 2.766013 3.846965 4.314984 3.986058 4.811908 33 H 4.123140 4.470984 3.660378 5.449164 5.722576 34 H 2.941983 4.210029 4.681564 4.229802 5.209817 35 H 4.550993 3.774213 4.071746 5.567063 4.933127 36 H 3.380573 2.959066 5.335418 4.155634 3.803340 37 H 4.574044 4.589831 4.289922 5.531751 5.540672 38 H 3.962585 2.851110 4.918152 5.012436 4.165158 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656699 1.082682 3.413417 41 H 3.839241 2.167384 8.869593 3.400585 1.083204 42 H 3.335818 4.693581 7.095698 3.997762 5.204815 43 H 7.568037 8.282261 2.213722 8.915180 9.545097 44 H 5.408749 4.672482 8.125410 5.877656 5.188097 45 H 9.249411 9.498262 2.735434 10.614258 10.840250 46 H 7.331045 6.551332 2.673530 8.582164 7.912591 47 H 11.258035 11.134451 4.655150 12.619843 12.511571 48 H 9.762364 8.771813 4.633909 10.984361 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838250 0.000000 23 C 4.756475 8.826325 0.000000 24 C 7.935208 2.536643 9.768462 0.000000 25 C 2.091578 7.702565 5.217707 8.163436 0.000000 26 C 9.018949 3.022460 11.072258 1.401382 9.328770 27 C 8.101202 3.766799 9.714271 1.400870 7.981390 28 C 10.095404 4.404268 12.175055 2.421977 10.203087 29 C 9.282096 4.948111 10.949107 2.422059 8.982942 30 C 10.213371 5.202954 12.118632 2.791746 10.045112 31 C 11.475779 6.616688 13.395647 4.229677 11.164151 32 H 4.769699 4.230427 4.838905 5.697232 5.924830 33 H 3.245653 3.817518 6.102002 4.693286 3.888715 34 H 2.642699 4.445470 5.187961 5.972863 4.134719 35 H 6.321390 4.870232 5.693600 4.863809 6.510945 36 H 5.984394 5.798427 4.302185 6.375503 6.461837 37 H 6.875086 4.677663 5.930527 5.330728 7.535811 38 H 3.770802 5.622401 5.056712 5.623466 3.250874 39 H 4.680235 7.217220 3.372224 7.354256 4.237603 40 H 4.581644 8.524830 2.163075 9.987073 5.829767 41 H 5.641560 9.388891 2.141564 9.781126 5.299653 42 H 1.081186 6.862546 4.882236 8.274486 3.152496 43 H 7.558062 1.079927 9.796980 2.941676 8.488649 44 H 3.135929 8.551834 5.751159 8.775406 1.080509 45 H 9.163344 2.726803 11.317340 2.162019 9.695061 46 H 7.455969 4.031234 8.803514 2.146726 7.219796 47 H 10.969760 5.068012 13.169673 3.406306 11.139761 48 H 9.611391 5.890369 11.100872 3.406729 9.087286 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805470 6.152678 8.075682 7.531700 8.391815 33 H 5.793263 4.972777 6.892848 6.217131 7.073979 34 H 7.003620 6.440664 8.236087 7.761971 8.569123 35 H 6.184242 4.662823 7.124723 5.846204 6.978715 36 H 7.651238 6.349703 8.708959 7.585289 8.679096 37 H 6.461413 5.534565 7.555059 6.775325 7.690669 38 H 6.962306 5.267882 7.825221 6.357908 7.561304 39 H 8.745051 6.945649 9.631566 8.025272 9.311006 40 H 11.157984 10.231117 12.393778 11.563101 12.578303 41 H 11.162390 9.422325 12.094463 10.502109 11.793583 42 H 9.288474 8.601801 10.444530 9.837373 10.692783 43 H 2.915973 4.304293 4.246651 5.302446 5.276825 44 H 9.947460 8.449373 10.720969 9.341990 10.443074 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399642 3.328939 0.000000 34 H 9.947835 2.561952 1.782522 0.000000 35 H 8.227294 3.061646 4.270113 4.699879 0.000000 36 H 9.963687 2.502274 4.748162 4.521655 1.777465 37 H 9.003266 2.488042 4.909279 4.831444 1.774747 38 H 8.741823 4.038729 2.568322 3.507204 3.450935 39 H 10.467997 4.301454 4.513822 4.670688 3.444672 40 H 13.943342 4.520777 6.127508 4.696193 6.453131 41 H 12.943779 5.786147 6.577151 6.217225 5.484370 42 H 12.001879 4.678398 3.636347 2.534594 6.707233 43 H 6.618874 5.166485 4.632380 5.207310 5.932831 44 H 11.474016 6.864978 4.778354 5.186518 7.124873 45 H 4.587330 6.825722 5.997466 7.007471 6.639676 46 H 4.600625 5.592868 4.469432 5.940913 3.822422 47 H 2.674412 8.950992 7.787404 9.076059 8.139449 48 H 2.673186 8.068160 6.702926 8.301915 6.074552 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964135 4.801385 0.000000 39 H 3.096294 4.633126 2.389498 0.000000 40 H 4.974701 6.200467 5.988233 4.955803 0.000000 41 H 4.460778 6.230388 4.724364 2.501723 4.297704 42 H 6.205018 6.991421 4.582131 5.346062 4.212805 43 H 6.842649 5.654769 6.600743 8.272178 9.365801 44 H 7.148670 8.296918 3.767894 4.598408 6.605094 45 H 7.950939 6.661179 7.482227 9.248842 11.196943 46 H 5.533689 4.945275 4.346768 5.923822 9.469200 47 H 9.689213 8.460581 8.859418 10.691145 13.301587 48 H 7.840810 7.199038 6.450539 8.003920 11.903155 41 42 43 44 45 41 H 0.000000 42 H 6.127676 0.000000 43 H 10.431288 7.513848 0.000000 44 H 5.502432 4.168940 9.341230 0.000000 45 H 11.600560 9.311133 2.266858 10.393057 0.000000 46 H 8.400480 8.023891 4.774207 7.656155 4.295454 47 H 13.147582 11.272102 4.702542 11.668147 2.461194 48 H 10.446476 10.257144 6.322334 9.331855 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300440407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3373 2812. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000823 -0.000003416 -0.000001972 2 9 0.000000529 -0.000002422 -0.000000110 3 9 -0.000000257 0.000001286 0.000000683 4 8 -0.000000346 0.000001435 0.000000727 5 7 0.000000037 -0.000001224 0.000003129 6 7 0.000000107 -0.000000333 -0.000001565 7 7 -0.000000211 0.000000364 0.000003905 8 7 0.000000107 -0.000001189 0.000005448 9 7 -0.000000467 0.000002755 -0.000001173 10 6 -0.000000029 0.000000044 0.000000226 11 6 0.000000257 -0.000000499 -0.000001502 12 6 0.000000205 -0.000001465 0.000001469 13 6 0.000000012 0.000000392 0.000000433 14 6 -0.000000038 0.000001104 -0.000002708 15 6 0.000000321 -0.000000847 -0.000001689 16 6 0.000000104 -0.000000877 0.000000209 17 6 -0.000000502 0.000001917 0.000000599 18 6 0.000000416 -0.000001250 -0.000001832 19 6 0.000000098 -0.000000607 0.000000258 20 6 -0.000000510 0.000002260 0.000000819 21 6 -0.000000025 -0.000001963 0.000003929 22 6 0.000000616 -0.000002516 -0.000001923 23 6 -0.000000270 0.000000974 0.000000536 24 6 0.000000157 -0.000000311 -0.000001613 25 6 -0.000000457 -0.000000036 0.000005144 26 6 0.000000323 -0.000001164 -0.000001995 27 6 -0.000000225 0.000001313 -0.000001010 28 6 0.000000244 -0.000000351 -0.000001917 29 6 -0.000000425 0.000002149 -0.000001004 30 6 -0.000000205 0.000001255 -0.000001329 31 6 -0.000000339 0.000002102 -0.000001249 32 1 0.000000400 -0.000001443 -0.000001940 33 1 0.000000198 -0.000001412 0.000001574 34 1 0.000000474 -0.000002576 0.000001057 35 1 -0.000000275 0.000001992 -0.000002402 36 1 -0.000000156 0.000001481 -0.000002683 37 1 0.000000110 0.000000663 -0.000004016 38 1 -0.000000429 0.000001537 0.000001888 39 1 -0.000000664 0.000002891 0.000000829 40 1 0.000000322 -0.000001594 0.000000090 41 1 -0.000000776 0.000003475 0.000001039 42 1 0.000000468 -0.000003158 0.000003472 43 1 0.000000909 -0.000003706 -0.000002052 44 1 -0.000000580 0.000001017 0.000006240 45 1 0.000000644 -0.000002390 -0.000002479 46 1 -0.000000371 0.000001957 -0.000000760 47 1 0.000000343 -0.000000994 -0.000002238 48 1 -0.000000664 0.000003378 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000037 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -2.73D-12 DEPred=-2.87D-11 R= 9.50D-02 Trust test= 9.50D-02 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.97171634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74062 0.25938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 -0.00000 0.00000 2.71729 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 -0.00000 0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 -0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 0.00000 -0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 -0.00000 0.00000 0.00000 2.11380 A38 2.18060 0.00000 -0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 -0.00000 0.00000 -0.00000 2.20326 A48 2.04213 0.00000 -0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 -0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 -0.00000 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-3.13882 D115 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.888245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758164 -1.550202 2.613110 2 9 0 -3.555646 -0.925074 1.740151 3 9 0 -6.938557 -0.986900 -1.491897 4 8 0 -0.783421 0.307300 -1.221384 5 7 0 -2.204373 2.004698 0.784801 6 7 0 1.569348 -1.036719 0.238607 7 7 0 -1.995113 2.742748 -0.324914 8 7 0 -3.830453 3.466161 0.764859 9 7 0 8.697235 0.779527 -1.731526 10 6 0 -1.506737 -0.179283 -0.116393 11 6 0 -0.867489 -1.537573 0.291263 12 6 0 -1.388234 0.834172 1.047362 13 6 0 -2.976243 -0.397447 -0.489807 14 6 0 -0.783590 -2.491019 -0.903359 15 6 0 0.498886 -1.349164 0.899718 16 6 0 -3.934664 -0.764751 0.452940 17 6 0 -3.420145 -0.237120 -1.803064 18 6 0 2.669328 -0.932457 1.066500 19 6 0 -5.270031 -0.968951 0.152473 20 6 0 -4.751845 -0.432976 -2.158339 21 6 0 -3.307330 2.438453 1.413075 22 6 0 2.416523 -1.173426 2.389560 23 6 0 -5.651656 -0.795628 -1.169341 24 6 0 3.974138 -0.574151 0.479256 25 6 0 -2.994038 3.608054 -0.292381 26 6 0 5.158278 -0.666212 1.223036 27 6 0 4.034640 -0.132360 -0.848749 28 6 0 6.375588 -0.316907 0.660467 29 6 0 5.247489 0.217954 -1.422722 30 6 0 6.421315 0.127339 -0.666642 31 6 0 7.682006 0.488583 -1.256394 32 1 0 -1.519266 -1.969131 1.058045 33 1 0 -0.343987 1.144549 1.132570 34 1 0 -1.719511 0.407358 1.993888 35 1 0 -0.125530 -2.073252 -1.665985 36 1 0 -1.773741 -2.651097 -1.336018 37 1 0 -0.383465 -3.455162 -0.582693 38 1 0 -1.026870 1.242041 -1.341382 39 1 0 -2.694937 0.040127 -2.559025 40 1 0 -5.980308 -1.249814 0.919821 41 1 0 -5.093299 -0.309533 -3.178879 42 1 0 -3.675467 1.985341 2.323090 43 1 0 3.095861 -1.143124 3.228502 44 1 0 -3.115527 4.364846 -1.053963 45 1 0 5.135487 -1.024413 2.246417 46 1 0 3.117856 -0.065254 -1.422384 47 1 0 7.289724 -0.391352 1.238463 48 1 0 5.291202 0.562016 -2.449954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445424 0.000000 3 F 8.741161 4.679107 0.000000 4 O 4.531020 4.239654 6.295540 0.000000 5 N 4.975606 3.364847 6.045288 2.987481 0.000000 6 N 2.561240 5.341597 8.682256 3.077903 4.877450 7 N 5.885740 4.489173 6.301568 2.864134 1.349064 8 N 7.045234 4.506623 5.880733 4.817465 2.186414 9 N 9.345178 12.848786 15.737080 9.506108 11.255133 10 C 3.802550 2.863737 5.661177 1.407464 2.463456 11 C 2.834410 3.114581 6.351438 2.387200 3.818183 12 C 3.569850 2.876209 6.369476 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826784 14 C 3.953188 4.138191 6.363362 2.816333 5.007992 15 C 1.744521 4.162380 7.820909 2.981151 4.309200 16 C 5.225505 1.351396 3.585403 3.725988 3.282360 17 C 6.219730 3.611927 3.610847 2.754461 3.633303 18 C 2.534987 6.261323 9.942828 4.323528 5.697298 19 C 6.536951 2.337041 2.342702 4.862712 4.317486 20 C 7.373949 4.107466 2.352166 4.144186 4.592814 21 C 5.820455 3.388503 5.775614 4.225199 1.341412 22 C 1.715252 6.012505 10.130056 5.046892 5.833388 23 C 7.480782 3.588196 1.340426 4.991880 4.852241 24 C 3.981017 7.642686 11.096969 5.128695 6.702076 25 C 7.009173 4.999584 6.173465 4.079810 2.086778 26 C 4.698377 8.733092 12.401900 6.498208 7.844389 27 C 4.972931 8.058737 11.025195 4.852409 6.794173 28 C 6.073655 10.008246 13.503630 7.428486 8.889378 29 C 6.290338 9.423665 12.245659 6.034932 7.974701 30 C 6.755901 10.316976 13.431633 7.228303 8.946154 31 C 8.189584 11.715909 14.696713 8.467441 10.208113 32 H 2.789340 2.387921 6.069242 3.304451 4.041701 33 H 3.266255 3.868753 7.410752 2.536767 2.078902 34 H 3.217818 2.282794 6.429082 3.350262 2.061184 35 H 4.400585 4.968477 6.901290 2.509485 5.192072 36 H 4.818519 3.951854 5.428552 3.121856 5.134174 37 H 3.891702 4.675434 7.063158 3.837188 5.915726 38 H 5.159552 4.537284 6.319721 0.973349 2.547315 39 H 6.419037 4.489471 4.494647 2.348309 3.909139 40 H 6.954457 2.580191 2.608400 5.832409 4.986759 41 H 8.326224 5.190388 2.590311 4.773605 5.423312 42 H 5.678139 2.970639 5.834047 4.872684 2.128573 43 H 2.451377 6.819478 11.090362 6.078985 6.631210 44 H 7.964967 5.998669 6.591550 4.682993 3.127547 45 H 4.424012 8.706433 12.639579 6.988032 8.073747 46 H 4.904940 7.434820 10.098797 3.924177 6.122295 47 H 6.774502 10.870079 14.500122 8.468450 9.802283 48 H 7.116496 9.901269 12.364627 6.202847 8.290272 6 7 8 9 10 6 N 0.000000 7 N 5.225639 0.000000 8 N 7.050582 2.253753 0.000000 9 N 7.614916 10.961711 13.053463 0.000000 10 C 3.213024 2.969891 4.411974 10.375404 0.000000 11 C 2.488333 4.469044 5.834449 10.047118 1.555562 12 C 3.591881 2.427778 3.601611 10.461448 1.547727 13 C 4.647757 3.294029 4.151063 11.798187 1.531822 14 C 2.992556 5.403213 6.895964 10.063219 2.546838 15 C 1.296372 4.946058 6.476782 8.869481 2.534488 16 C 5.514894 4.082826 4.243674 12.912071 2.561590 17 C 5.450029 3.618737 4.525137 12.160164 2.551340 18 C 1.380664 6.099195 7.854042 6.862616 4.405228 19 C 6.840257 4.972897 4.702938 14.201801 3.854640 20 C 6.787292 4.587618 4.959568 13.510370 3.842477 21 C 6.102310 2.198889 1.322884 12.519990 3.526180 22 C 2.315814 6.493637 7.949222 7.761747 4.760262 23 C 7.360933 5.157854 5.022026 14.446032 4.320756 24 C 2.460670 6.876080 8.793027 5.387731 5.527270 25 C 6.533020 1.321992 1.355537 12.114353 4.072708 26 C 3.739892 8.073919 9.903722 4.831544 6.815688 27 C 2.842160 6.700640 8.798452 4.832249 5.589759 28 C 4.878118 8.966666 10.885116 3.509109 7.921710 29 C 4.226457 7.748229 9.886626 3.508771 6.890853 30 C 5.071104 8.820057 10.876381 2.595985 7.953038 31 C 6.475041 9.979757 12.061846 1.158054 9.283245 32 H 3.328725 4.933640 5.913538 10.941377 2.140798 33 H 3.036108 2.721160 4.204822 9.491048 2.159728 34 H 3.997870 3.302551 3.914442 11.069138 2.200615 35 H 2.752177 5.337384 7.093698 9.272747 2.809998 36 H 4.032605 5.492258 6.787089 11.025740 2.769231 37 H 3.215102 6.409208 7.848715 10.085213 3.494362 38 H 3.798613 2.054951 4.152473 9.742913 1.936758 39 H 5.212530 3.575635 4.906660 11.446094 2.725145 40 H 7.583322 5.776824 5.185201 15.052513 4.715148 41 H 7.523222 5.201950 5.603902 13.908979 4.717967 42 H 6.402031 3.226326 2.155210 13.075842 3.916639 43 H 3.358726 7.324260 8.676915 7.724886 5.770721 44 H 7.266064 2.101914 2.151016 12.363452 4.910839 45 H 4.092530 8.464556 10.136486 5.635980 7.100441 46 H 2.469922 5.935636 8.095303 5.651433 4.806816 47 H 5.842852 9.923454 11.779772 3.488965 8.902715 48 H 4.861739 7.896947 10.098201 3.487766 7.225441 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059706 0.000000 15 C 1.507547 2.889632 3.861743 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840419 4.494165 17 C 3.548723 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425512 5.880544 4.269907 2.216367 19 C 4.441280 4.372692 2.449614 4.853827 5.829523 20 C 4.723230 4.816229 2.436807 4.643013 6.145022 21 C 4.797923 2.527923 3.431167 6.002902 5.394150 22 C 3.914102 4.506454 6.162372 4.777038 2.434717 23 C 5.056886 5.074129 2.788933 5.161702 6.512800 24 C 4.940129 5.573254 7.019836 5.312437 3.585361 25 C 5.598242 3.473893 4.010402 6.515985 6.180260 26 C 6.159330 6.718544 8.317241 6.569420 4.720264 27 C 5.225430 5.825546 7.025068 5.364848 4.127869 28 C 7.354488 7.858219 9.422651 7.643699 5.971467 29 C 6.588822 7.107310 8.299326 6.631906 5.513512 30 C 7.537651 8.026611 9.413860 7.669583 6.301485 31 C 8.921570 9.364613 10.722451 8.981591 7.721615 32 H 1.094993 2.806384 2.643637 2.158864 2.117159 33 H 2.859306 1.092724 3.455232 4.189942 2.642586 34 H 2.721696 1.089874 2.897555 4.203639 3.033787 35 H 2.160619 4.172504 3.509741 1.090490 2.738071 36 H 2.170086 4.239837 2.690914 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766536 3.750307 39 H 3.735351 3.917144 2.133605 3.577874 4.908517 40 H 5.159342 5.044444 3.426075 5.645393 6.479987 41 H 5.604234 5.735563 3.423560 5.339519 6.999166 42 H 4.942063 2.860788 3.752197 6.229826 5.529026 43 H 4.948849 5.364157 7.159071 5.825740 3.494276 44 H 6.457697 4.456990 4.797614 7.243169 7.037809 45 H 6.334168 6.888469 8.583715 6.863490 4.839125 46 H 4.581188 5.216653 6.173985 4.623311 3.728215 47 H 8.291631 8.766150 10.410429 8.612456 6.866414 48 H 7.060596 7.544544 8.550636 6.972522 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634553 6.767538 0.000000 19 C 1.383902 2.789585 7.991884 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402341 4.185088 6.870487 4.129372 4.804864 22 C 6.652450 7.247169 1.368381 8.008089 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911143 7.745837 1.475048 9.258365 9.116996 25 C 4.534502 4.153202 7.384884 5.130986 4.785562 26 C 9.126026 9.106632 2.508039 10.487488 10.473712 27 C 8.099637 7.516349 2.484433 9.395703 8.888628 28 C 10.322060 10.101076 3.778905 11.674916 11.479499 29 C 9.423150 8.687901 3.763852 10.700851 10.047463 30 C 10.454454 9.913558 4.266656 11.771168 11.286214 31 C 11.808458 11.139266 5.704570 13.109713 12.500537 32 H 2.766013 3.846966 4.314984 3.986058 4.811908 33 H 4.123140 4.470984 3.660381 5.449164 5.722576 34 H 2.941983 4.210030 4.681566 4.229803 5.209818 35 H 4.550991 3.774210 4.071746 5.567060 4.933124 36 H 3.380570 2.959064 5.335418 4.155631 3.803337 37 H 4.574042 4.589829 4.289921 5.531749 5.540670 38 H 3.962584 2.851111 4.918152 5.012436 4.165158 39 H 3.355098 1.083637 6.547190 3.873186 2.148312 40 H 2.153584 3.872220 8.656700 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335814 4.693578 7.095702 3.997757 5.204811 43 H 7.568038 8.282260 2.213722 8.915181 9.545096 44 H 5.408744 4.672476 8.125412 5.877650 5.188090 45 H 9.249413 9.498261 2.735434 10.614259 10.840250 46 H 7.331042 6.551329 2.673530 8.582162 7.912588 47 H 11.258036 11.134450 4.655150 12.619844 12.511570 48 H 9.762361 8.771809 4.633909 10.984358 10.096427 21 22 23 24 25 21 C 0.000000 22 C 6.838252 0.000000 23 C 4.756470 8.826325 0.000000 24 C 7.935212 2.536643 9.768461 0.000000 25 C 2.091578 7.702566 5.217700 8.163439 0.000000 26 C 9.018957 3.022460 11.072257 1.401382 9.328777 27 C 8.101201 3.766798 9.714269 1.400870 7.981388 28 C 10.095411 4.404268 12.175054 2.421977 10.203094 29 C 9.282095 4.948111 10.949105 2.422059 8.982940 30 C 10.213374 5.202953 12.118630 2.791746 10.045114 31 C 11.475782 6.616688 13.395645 4.229677 11.164154 32 H 4.769697 4.230428 4.838905 5.697232 5.924828 33 H 3.245654 3.817519 6.102001 4.693289 3.888715 34 H 2.642700 4.445471 5.187962 5.972865 4.134719 35 H 6.321388 4.870233 5.693597 4.863809 6.510941 36 H 5.984390 5.798427 4.302182 6.375503 6.461831 37 H 6.875084 4.677664 5.930524 5.330728 7.535807 38 H 3.770800 5.622399 5.056712 5.623465 3.250871 39 H 4.680232 7.217218 3.372224 7.354255 4.237598 40 H 4.581640 8.524832 2.163075 9.987073 5.829762 41 H 5.641556 9.388890 2.141564 9.781124 5.299646 42 H 1.081186 6.862549 4.882231 8.274490 3.152496 43 H 7.558064 1.079927 9.796980 2.941676 8.488650 44 H 3.135929 8.551835 5.751152 8.775409 1.080509 45 H 9.163355 2.726804 11.317340 2.162019 9.695072 46 H 7.455964 4.031233 8.803512 2.146726 7.219789 47 H 10.969770 5.068013 13.169672 3.406306 11.139771 48 H 9.611387 5.890368 11.100869 3.406729 9.087280 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805470 6.152679 8.075681 7.531701 8.391815 33 H 5.793269 4.972776 6.892853 6.217130 7.073980 34 H 7.003624 6.440663 8.236091 7.761971 8.569124 35 H 6.184241 4.662826 7.124721 5.846207 6.978716 36 H 7.651236 6.349705 8.708958 7.585291 8.679097 37 H 6.461410 5.534568 7.555057 6.775328 7.690670 38 H 6.962308 5.267879 7.825222 6.357905 7.561303 39 H 8.745050 6.945647 9.631564 8.025269 9.311003 40 H 11.157986 10.231116 12.393779 11.563100 12.578302 41 H 11.162388 9.422322 12.094461 10.502105 11.793580 42 H 9.288482 8.601800 10.444537 9.837373 10.692786 43 H 2.915974 4.304292 4.246652 5.302445 5.276824 44 H 9.947468 8.449370 10.720976 9.341987 10.443076 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399643 3.328939 0.000000 34 H 9.947837 2.561952 1.782523 0.000000 35 H 8.227295 3.061646 4.270114 4.699880 0.000000 36 H 9.963688 2.502273 4.748163 4.521655 1.777465 37 H 9.003267 2.488042 4.909280 4.831444 1.774747 38 H 8.741821 4.038729 2.568321 3.507204 3.450935 39 H 10.467995 4.301455 4.513822 4.670689 3.444669 40 H 13.943341 4.520777 6.127508 4.696193 6.453129 41 H 12.943776 5.786147 6.577150 6.217226 5.484367 42 H 12.001882 4.678396 3.636348 2.534594 6.707231 43 H 6.618873 5.166485 4.632379 5.207310 5.932832 44 H 11.474019 6.864975 4.778354 5.186518 7.124869 45 H 4.587330 6.825721 5.997474 7.007478 6.639672 46 H 4.600625 5.592868 4.469427 5.940909 3.822427 47 H 2.674412 8.950992 7.787410 9.076063 8.139447 48 H 2.673186 8.068161 6.702923 8.301912 6.074556 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964135 4.801386 0.000000 39 H 3.096293 4.633124 2.389498 0.000000 40 H 4.974697 6.200465 5.988233 4.955803 0.000000 41 H 4.460776 6.230386 4.724365 2.501723 4.297704 42 H 6.205013 6.991419 4.582130 5.346059 4.212801 43 H 6.842649 5.654771 6.600740 8.272176 9.365802 44 H 7.148664 8.296914 3.767891 4.598402 6.605089 45 H 7.950935 6.661174 7.482230 9.248842 11.196945 46 H 5.533693 4.945281 4.346762 5.923819 9.469198 47 H 9.689211 8.460578 8.859419 10.691144 13.301589 48 H 7.840814 7.199043 6.450534 8.003917 11.903153 41 42 43 44 45 41 H 0.000000 42 H 6.127672 0.000000 43 H 10.431287 7.513850 0.000000 44 H 5.502424 4.168940 9.341230 0.000000 45 H 11.600558 9.311145 2.266862 10.393067 0.000000 46 H 8.400477 8.023887 4.774205 7.656147 4.295454 47 H 13.147580 11.272112 4.702543 11.668157 2.461194 48 H 10.446472 10.257141 6.322333 9.331848 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301963483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1861. 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 1861. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000611 -0.000002875 -0.000001950 2 9 0.000000505 -0.000002406 -0.000000099 3 9 -0.000000259 0.000001287 0.000000687 4 8 -0.000000354 0.000001337 0.000000672 5 7 0.000000107 -0.000001195 0.000003191 6 7 0.000000023 -0.000000122 -0.000001431 7 7 -0.000000481 0.000000140 0.000003710 8 7 -0.000000101 -0.000001342 0.000005174 9 7 -0.000000445 0.000002757 -0.000001178 10 6 0.000000135 -0.000000022 0.000000277 11 6 0.000000253 -0.000000514 -0.000001489 12 6 0.000000231 -0.000001478 0.000001477 13 6 -0.000000025 0.000000389 0.000000372 14 6 -0.000000045 0.000001028 -0.000002753 15 6 0.000000420 -0.000001268 -0.000001812 16 6 0.000000099 -0.000000920 0.000000280 17 6 -0.000000550 0.000001948 0.000000561 18 6 0.000000309 -0.000000952 -0.000001887 19 6 0.000000060 -0.000000603 0.000000217 20 6 -0.000000524 0.000002251 0.000000847 21 6 0.000000123 -0.000001859 0.000004002 22 6 0.000000801 -0.000003007 -0.000001924 23 6 -0.000000236 0.000000988 0.000000516 24 6 0.000000143 -0.000000273 -0.000001607 25 6 -0.000000222 0.000000332 0.000005516 26 6 0.000000355 -0.000001127 -0.000002006 27 6 -0.000000221 0.000001294 -0.000001053 28 6 0.000000215 -0.000000315 -0.000001889 29 6 -0.000000387 0.000002080 -0.000000967 30 6 -0.000000158 0.000001277 -0.000001381 31 6 -0.000000429 0.000002083 -0.000001224 32 1 0.000000422 -0.000001415 -0.000001945 33 1 0.000000200 -0.000001428 0.000001599 34 1 0.000000462 -0.000002597 0.000001050 35 1 -0.000000276 0.000001999 -0.000002394 36 1 -0.000000142 0.000001465 -0.000002690 37 1 0.000000110 0.000000669 -0.000004023 38 1 -0.000000449 0.000001560 0.000001889 39 1 -0.000000628 0.000002900 0.000000851 40 1 0.000000338 -0.000001595 0.000000104 41 1 -0.000000776 0.000003476 0.000001045 42 1 0.000000463 -0.000003144 0.000003479 43 1 0.000000955 -0.000003761 -0.000002044 44 1 -0.000000586 0.000001010 0.000006236 45 1 0.000000636 -0.000002367 -0.000002454 46 1 -0.000000351 0.000001930 -0.000000763 47 1 0.000000335 -0.000000963 -0.000002229 48 1 -0.000000663 0.000003349 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000064 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 2.64D-11 DEPred=-4.89D-12 R=-5.40D+00 Trust test=-5.40D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.92828869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61520 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.043299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758155 -1.550207 2.613100 2 9 0 -3.555643 -0.925082 1.740148 3 9 0 -6.938565 -0.986891 -1.491888 4 8 0 -0.783427 0.307296 -1.221395 5 7 0 -2.204366 2.004692 0.784804 6 7 0 1.569346 -1.036721 0.238600 7 7 0 -1.995112 2.742744 -0.324911 8 7 0 -3.830428 3.466175 0.764890 9 7 0 8.697236 0.779534 -1.731514 10 6 0 -1.506738 -0.179288 -0.116402 11 6 0 -0.867491 -1.537580 0.291248 12 6 0 -1.388229 0.834163 1.047357 13 6 0 -2.976246 -0.397449 -0.489810 14 6 0 -0.783588 -2.491021 -0.903379 15 6 0 0.498883 -1.349172 0.899707 16 6 0 -3.934665 -0.764754 0.452939 17 6 0 -3.420153 -0.237116 -1.803065 18 6 0 2.669324 -0.932458 1.066496 19 6 0 -5.270034 -0.968951 0.152477 20 6 0 -4.751855 -0.432969 -2.158336 21 6 0 -3.307309 2.438458 1.413095 22 6 0 2.416516 -1.173436 2.389555 23 6 0 -5.651662 -0.795622 -1.169335 24 6 0 3.974135 -0.574150 0.479256 25 6 0 -2.994025 3.608062 -0.292361 26 6 0 5.158267 -0.666159 1.223055 27 6 0 4.034646 -0.132409 -0.848765 28 6 0 6.375577 -0.316853 0.660489 29 6 0 5.247496 0.217905 -1.422735 30 6 0 6.421315 0.127343 -0.666637 31 6 0 7.682006 0.488588 -1.256385 32 1 0 -1.519268 -1.969142 1.058027 33 1 0 -0.343982 1.144536 1.132563 34 1 0 -1.719505 0.407345 1.993882 35 1 0 -0.125527 -2.073249 -1.666000 36 1 0 -1.773738 -2.651096 -1.336041 37 1 0 -0.383464 -3.455165 -0.582716 38 1 0 -1.026874 1.242039 -1.341388 39 1 0 -2.694948 0.040131 -2.559028 40 1 0 -5.980308 -1.249814 0.919826 41 1 0 -5.093312 -0.309522 -3.178874 42 1 0 -3.675438 1.985348 2.323113 43 1 0 3.095852 -1.143139 3.228499 44 1 0 -3.115515 4.364859 -1.053938 45 1 0 5.135469 -1.024317 2.246451 46 1 0 3.117869 -0.065342 -1.422415 47 1 0 7.289707 -0.391256 1.238501 48 1 0 5.291216 0.561928 -2.449980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445410 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531020 4.239655 6.295540 0.000000 5 N 4.975591 3.364849 6.045291 2.987483 0.000000 6 N 2.561240 5.341593 8.682259 3.077906 4.877441 7 N 5.885729 4.489173 6.301567 2.864135 1.349064 8 N 7.045215 4.506636 5.880762 4.817474 2.186414 9 N 9.345179 12.848782 15.737089 9.506114 11.255123 10 C 3.802544 2.863738 5.661177 1.407464 2.463458 11 C 2.834409 3.114583 6.351439 2.387200 3.818183 12 C 3.569837 2.876209 6.369476 2.406368 1.450914 13 C 4.990256 2.363644 4.129355 2.416679 2.826786 14 C 3.953192 4.138198 6.363371 2.816330 5.007994 15 C 1.744520 4.162376 7.820909 2.981154 4.309195 16 C 5.225494 1.351396 3.585403 3.725988 3.282362 17 C 6.219725 3.611927 3.610847 2.754460 3.633306 18 C 2.534988 6.261315 9.942828 4.323531 5.697285 19 C 6.536940 2.337041 2.342702 4.862712 4.317489 20 C 7.373942 4.107466 2.352166 4.144185 4.592816 21 C 5.820434 3.388515 5.775635 4.225206 1.341412 22 C 1.715252 6.012494 10.130052 5.046896 5.833376 23 C 7.480773 3.588196 1.340426 4.991879 4.852244 24 C 3.981018 7.642679 11.096972 5.128699 6.702064 25 C 7.009158 4.999590 6.173480 4.079817 2.086778 26 C 4.698377 8.733077 12.401900 6.498205 7.844353 27 C 4.972932 8.058740 11.025204 4.852424 6.794190 28 C 6.073655 10.008233 13.503632 7.428485 8.889345 29 C 6.290340 9.423667 12.245669 6.034945 7.974715 30 C 6.755903 10.316971 13.431640 7.228308 8.946144 31 C 8.189585 11.715904 14.696721 8.467446 10.208103 32 H 2.789340 2.387922 6.069239 3.304451 4.041704 33 H 3.266241 3.868752 7.410753 2.536769 2.078902 34 H 3.217800 2.282793 6.429080 3.350262 2.061184 35 H 4.400587 4.968484 6.901303 2.509483 5.192072 36 H 4.818522 3.951866 5.428563 3.121849 5.134178 37 H 3.891709 4.675440 7.063167 3.837186 5.915728 38 H 5.159549 4.537284 6.319721 0.973349 2.547316 39 H 6.419034 4.489471 4.494647 2.348308 3.909141 40 H 6.954444 2.580190 2.608400 5.832409 4.986761 41 H 8.326219 5.190388 2.590311 4.773605 5.423315 42 H 5.678115 2.970657 5.834075 4.872692 2.128573 43 H 2.451376 6.819466 11.090356 6.078990 6.631198 44 H 7.964953 5.998675 6.591566 4.683000 3.127547 45 H 4.424011 8.706412 12.639576 6.988024 8.073691 46 H 4.904942 7.434831 10.098809 3.924204 6.122340 47 H 6.774501 10.870061 14.500122 8.468445 9.802236 48 H 7.116498 9.901277 12.364641 6.202866 8.290305 6 7 8 9 10 6 N 0.000000 7 N 5.225635 0.000000 8 N 7.050575 2.253753 0.000000 9 N 7.614916 10.961707 13.053445 0.000000 10 C 3.213022 2.969892 4.411984 10.375405 0.000000 11 C 2.488333 4.469044 5.834457 10.047118 1.555562 12 C 3.591872 2.427778 3.601612 10.461440 1.547727 13 C 4.647758 3.294029 4.151082 11.798191 1.531823 14 C 2.992558 5.403213 6.895979 10.063218 2.546839 15 C 1.296371 4.946056 6.476779 8.869482 2.534487 16 C 5.514893 4.082825 4.243694 12.912071 2.561591 17 C 5.450033 3.618736 4.525161 12.160173 2.551340 18 C 1.380664 6.099187 7.854025 6.862617 4.405225 19 C 6.840258 4.972896 4.702962 14.201804 3.854641 20 C 6.787297 4.587617 4.959597 13.510381 3.842477 21 C 6.102301 2.198889 1.322884 12.519972 3.526189 22 C 2.315814 6.493631 7.949203 7.761749 4.760260 23 C 7.360936 5.157853 5.022055 14.446039 4.320756 24 C 2.460670 6.876072 8.793009 5.387732 5.527268 25 C 6.533015 1.321992 1.355537 12.114343 4.072715 26 C 3.739896 8.073886 9.903672 4.831544 6.815679 27 C 2.842156 6.700665 8.798470 4.832249 5.589767 28 C 4.878121 8.966637 10.885069 3.509109 7.921703 29 C 4.226454 7.748251 9.886641 3.508771 6.890860 30 C 5.071104 8.820053 10.876364 2.595985 7.953038 31 C 6.475041 9.979753 12.061828 1.158054 9.283245 32 H 3.328725 4.933641 5.913548 10.941377 2.140798 33 H 3.036095 2.721163 4.204818 9.491037 2.159728 34 H 3.997860 3.302552 3.914442 11.069128 2.200614 35 H 2.752178 5.337383 7.093711 9.272745 2.809998 36 H 4.032606 5.492258 6.787111 11.025739 2.769231 37 H 3.215104 6.409208 7.848729 10.085213 3.494362 38 H 3.798614 2.054952 4.152481 9.742917 1.936758 39 H 5.212536 3.575635 4.906681 11.446106 2.725144 40 H 7.583321 5.776823 5.185224 15.052514 4.715148 41 H 7.523228 5.201950 5.603931 13.908994 4.717967 42 H 6.402020 3.226326 2.155210 13.075820 3.916649 43 H 3.358726 7.324255 8.676894 7.724889 5.770719 44 H 7.266061 2.101914 2.151016 12.363444 4.910846 45 H 4.092537 8.464504 10.136412 5.635980 7.100427 46 H 2.469913 5.935692 8.095353 5.651433 4.806834 47 H 5.842855 9.923410 11.779706 3.488965 8.902704 48 H 4.861734 7.896990 10.098239 3.487767 7.225454 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521270 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507546 2.889627 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548724 3.660773 1.395492 3.583433 4.888813 18 C 3.671000 4.425500 5.880543 4.269909 2.216367 19 C 4.441282 4.372692 2.449614 4.853836 5.829522 20 C 4.723231 4.816229 2.436807 4.643020 6.145023 21 C 4.797930 2.527923 3.431183 6.002914 5.394145 22 C 3.914102 4.506444 6.162368 4.777040 2.434717 23 C 5.056887 5.074129 2.788933 5.161711 6.512800 24 C 4.940130 5.573243 7.019837 5.312438 3.585361 25 C 5.598248 3.473894 4.010414 6.515995 6.180259 26 C 6.159334 6.718515 8.317236 6.569436 4.720267 27 C 5.225426 5.825557 7.025077 5.364831 4.127867 28 C 7.354491 7.858193 9.422647 7.643712 5.971469 29 C 6.588819 7.107319 8.299334 6.631892 5.513510 30 C 7.537652 8.026602 9.413863 7.669583 6.301486 31 C 8.921570 9.364604 10.722455 8.981590 7.721616 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189938 2.642578 34 H 2.721695 1.089874 2.897553 4.203639 3.033779 35 H 2.160619 4.172501 3.509748 1.090490 2.738070 36 H 2.170086 4.239838 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010085 1.092016 2.722374 38 H 3.227566 2.450111 2.685732 3.766533 3.750309 39 H 3.735351 3.917143 2.133605 3.577876 4.908520 40 H 5.159343 5.044444 3.426075 5.645403 6.479984 41 H 5.604235 5.735563 3.423561 5.339526 6.999167 42 H 4.942071 2.860788 3.752216 6.229842 5.529021 43 H 4.948849 5.364148 7.159067 5.825740 3.494276 44 H 6.457702 4.456991 4.797625 7.243178 7.037808 45 H 6.334176 6.888427 8.583706 6.863519 4.839130 46 H 4.581181 5.216685 6.174001 4.623276 3.728211 47 H 8.291636 8.766115 10.410422 8.612477 6.866417 48 H 7.060590 7.544566 8.550649 6.972497 6.151355 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.634549 6.767541 0.000000 19 C 1.383902 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402359 4.185107 6.870469 4.129392 4.804885 22 C 6.652443 7.247169 1.368381 8.008082 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911140 7.745842 1.475048 9.258364 9.117002 25 C 4.534512 4.153217 7.384872 5.130998 4.785578 26 C 9.126018 9.106633 2.508040 10.487482 10.473714 27 C 8.099643 7.516361 2.484434 9.395709 8.888639 28 C 10.322053 10.101079 3.778905 11.674912 11.479503 29 C 9.423155 8.687914 3.763852 10.700858 10.047476 30 C 10.454453 9.913566 4.266657 11.771169 11.286223 31 C 11.808459 11.139275 5.704571 13.109715 12.500547 32 H 2.766012 3.846963 4.314984 3.986056 4.811905 33 H 4.123140 4.470985 3.660366 5.449164 5.722576 34 H 2.941981 4.210029 4.681553 4.229801 5.209816 35 H 4.550999 3.774219 4.071748 5.567071 4.933135 36 H 3.380582 2.959069 5.335419 4.155644 3.803345 37 H 4.574049 4.589833 4.289926 5.531757 5.540676 38 H 3.962584 2.851110 4.918153 5.012435 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839241 2.167384 8.869596 3.400585 1.083204 42 H 3.335838 4.693599 7.095681 3.997784 5.204836 43 H 7.568029 8.282260 2.213723 8.915172 9.545094 44 H 5.408753 4.672491 8.125403 5.877662 5.188107 45 H 9.249400 9.498260 2.735435 10.614249 10.840250 46 H 7.331055 6.551346 2.673530 8.582174 7.912603 47 H 11.258025 11.134451 4.655151 12.619836 12.511573 48 H 9.762372 8.771826 4.633909 10.984369 10.096443 21 22 23 24 25 21 C 0.000000 22 C 6.838233 0.000000 23 C 4.756492 8.826321 0.000000 24 C 7.935193 2.536643 9.768463 0.000000 25 C 2.091578 7.702555 5.217716 8.163427 0.000000 26 C 9.018910 3.022457 11.072256 1.401382 9.328736 27 C 8.101214 3.766802 9.714278 1.400870 7.981411 28 C 10.095367 4.404267 12.175055 2.421977 10.203055 29 C 9.282105 4.948114 10.949115 2.422060 8.982961 30 C 10.213357 5.202955 12.118636 2.791747 10.045104 31 C 11.475764 6.616690 13.395652 4.229677 11.164143 32 H 4.769707 4.230427 4.838902 5.697232 5.924834 33 H 3.245650 3.817508 6.102002 4.693274 3.888714 34 H 2.642699 4.445458 5.187960 5.972852 4.134719 35 H 6.321397 4.870233 5.693609 4.863810 6.510950 36 H 5.984408 5.798429 4.302193 6.375504 6.461844 37 H 6.875095 4.677667 5.930532 5.330731 7.535816 38 H 3.770806 5.622401 5.056711 5.623467 3.250878 39 H 4.680248 7.217221 3.372224 7.354262 4.237613 40 H 4.581658 8.524822 2.163075 9.987070 5.829773 41 H 5.641576 9.388891 2.141564 9.781132 5.299663 42 H 1.081186 6.862524 4.882259 8.274467 3.152496 43 H 7.558042 1.079927 9.796975 2.941677 8.488637 44 H 3.135929 8.551825 5.751167 8.775399 1.080509 45 H 9.163286 2.726797 11.317337 2.162019 9.695008 46 H 7.456007 4.031238 8.803524 2.146726 7.219846 47 H 10.969709 5.068010 13.169671 3.406306 11.139714 48 H 9.611418 5.890372 11.100882 3.406729 9.087325 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791010 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805474 6.152675 8.075685 7.531697 8.391816 33 H 5.793232 4.972789 6.892821 6.217139 7.073969 34 H 7.003594 6.440670 8.236064 7.761976 8.569113 35 H 6.184256 4.662807 7.124734 5.846191 6.978715 36 H 7.651251 6.349689 8.708970 7.585277 8.679096 37 H 6.461435 5.534545 7.555078 6.775307 7.690671 38 H 6.962296 5.267900 7.825212 6.357924 7.561306 39 H 8.745054 6.945661 9.631570 8.025284 9.311014 40 H 11.157977 10.231120 12.393772 11.563105 12.578302 41 H 11.162394 9.422335 12.094469 10.502120 11.793592 42 H 9.288432 8.601809 10.444490 9.837378 10.692764 43 H 2.915968 4.304299 4.246648 5.302452 5.276827 44 H 9.947427 8.449397 10.720938 9.342012 10.443068 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150572 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399632 3.328940 0.000000 34 H 9.947826 2.561954 1.782522 0.000000 35 H 8.227294 3.061646 4.270107 4.699878 0.000000 36 H 9.963687 2.502274 4.748160 4.521657 1.777465 37 H 9.003267 2.488042 4.909276 4.831443 1.774747 38 H 8.741825 4.038728 2.568323 3.507204 3.450932 39 H 10.468006 4.301452 4.513823 4.670687 3.444677 40 H 13.943341 4.520775 6.127507 4.696192 6.453140 41 H 12.943790 5.786144 6.577151 6.217224 5.484379 42 H 12.001860 4.678408 3.636342 2.534593 6.707243 43 H 6.618877 5.166484 4.632371 5.207297 5.932833 44 H 11.474011 6.864981 4.778353 5.186518 7.124878 45 H 4.587329 6.825729 5.997421 7.007433 6.639700 46 H 4.600625 5.592861 4.469466 5.940935 3.822387 47 H 2.674412 8.950997 7.787367 9.076027 8.139467 48 H 2.673186 8.068155 6.702947 8.301929 6.074528 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964130 4.801384 0.000000 39 H 3.096292 4.633126 2.389497 0.000000 40 H 4.974712 6.200474 5.988233 4.955803 0.000000 41 H 4.460782 6.230392 4.724364 2.501723 4.297704 42 H 6.205037 6.991432 4.582136 5.346077 4.212827 43 H 6.842650 5.654773 6.600743 8.272179 9.365790 44 H 7.148676 8.296923 3.767898 4.598418 6.605099 45 H 7.950963 6.661218 7.482208 9.248843 11.196932 46 H 5.533661 4.945233 4.346804 5.923837 9.469208 47 H 9.689230 8.460610 8.859402 10.691148 13.301578 48 H 7.840789 7.199007 6.450565 8.003935 11.903162 41 42 43 44 45 41 H 0.000000 42 H 6.127696 0.000000 43 H 10.431287 7.513822 0.000000 44 H 5.502442 4.168940 9.341219 0.000000 45 H 11.600563 9.311072 2.266843 10.393004 0.000000 46 H 8.400492 8.023923 4.774215 7.656209 4.295454 47 H 13.147587 11.272047 4.702536 11.668100 2.461193 48 H 10.446489 10.257165 6.322342 9.331899 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617341 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6299484094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2828 2534. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001117 -0.000003761 -0.000001986 2 9 0.000000522 -0.000002428 -0.000000164 3 9 -0.000000352 0.000001269 0.000000646 4 8 -0.000000306 0.000001502 0.000000740 5 7 0.000000104 -0.000001191 0.000003153 6 7 0.000000306 -0.000000395 -0.000001826 7 7 -0.000000335 0.000000129 0.000004051 8 7 -0.000000184 -0.000001383 0.000005292 9 7 -0.000000546 0.000002711 -0.000001157 10 6 -0.000000314 0.000000115 0.000000229 11 6 0.000000167 -0.000000501 -0.000001646 12 6 0.000000123 -0.000001327 0.000001465 13 6 -0.000000101 0.000000305 0.000000421 14 6 -0.000000049 0.000001108 -0.000002684 15 6 0.000000118 -0.000000649 -0.000001468 16 6 0.000000199 -0.000000813 -0.000000013 17 6 -0.000000294 0.000001882 0.000000860 18 6 0.000000434 -0.000001506 -0.000001487 19 6 0.000000233 -0.000000603 0.000000370 20 6 -0.000000498 0.000002270 0.000000725 21 6 0.000000223 -0.000001948 0.000003897 22 6 0.000000485 -0.000002176 -0.000001940 23 6 -0.000000294 0.000000966 0.000000639 24 6 0.000000189 -0.000000361 -0.000001597 25 6 -0.000000233 0.000000212 0.000005231 26 6 0.000000348 -0.000001146 -0.000001989 27 6 -0.000000191 0.000001347 -0.000001074 28 6 0.000000231 -0.000000369 -0.000001970 29 6 -0.000000373 0.000002174 -0.000001014 30 6 -0.000000243 0.000001227 -0.000001343 31 6 -0.000000288 0.000002161 -0.000001237 32 1 0.000000423 -0.000001458 -0.000001907 33 1 0.000000211 -0.000001417 0.000001572 34 1 0.000000505 -0.000002541 0.000001042 35 1 -0.000000268 0.000001996 -0.000002403 36 1 -0.000000149 0.000001506 -0.000002667 37 1 0.000000108 0.000000641 -0.000004006 38 1 -0.000000425 0.000001513 0.000001876 39 1 -0.000000704 0.000002896 0.000000815 40 1 0.000000298 -0.000001594 0.000000078 41 1 -0.000000803 0.000003480 0.000000984 42 1 0.000000464 -0.000003151 0.000003461 43 1 0.000000817 -0.000003679 -0.000002139 44 1 -0.000000618 0.000001042 0.000006200 45 1 0.000000653 -0.000002401 -0.000002475 46 1 -0.000000388 0.000001972 -0.000000782 47 1 0.000000342 -0.000001009 -0.000002231 48 1 -0.000000667 0.000003386 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001718 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 0.000000084 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 7.73D-12 DEPred=-2.04D-11 R=-3.78D-01 Trust test=-3.78D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.31598696D-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= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61520 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 -0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11463 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 -0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 -0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 -0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13960 D30 -0.92925 -0.00000 0.00000 -0.00001 -0.00001 -0.92925 D31 1.22419 -0.00000 0.00000 -0.00001 -0.00001 1.22418 D32 -3.00951 0.00000 0.00000 -0.00001 -0.00001 -3.00951 D33 -2.99533 -0.00000 0.00000 -0.00001 -0.00001 -2.99534 D34 -0.84190 -0.00000 0.00000 -0.00001 -0.00001 -0.84191 D35 1.20759 0.00000 0.00000 -0.00000 -0.00000 1.20759 D36 1.16470 -0.00000 0.00000 -0.00001 -0.00001 1.16469 D37 -2.96506 -0.00000 0.00000 -0.00001 -0.00001 -2.96506 D38 -0.91556 0.00000 0.00000 -0.00001 -0.00001 -0.91557 D39 1.29046 -0.00000 0.00000 0.00000 0.00000 1.29046 D40 -0.78996 0.00000 0.00000 0.00000 0.00000 -0.78996 D41 -2.90126 -0.00000 0.00000 0.00000 0.00000 -2.90126 D42 -2.94496 0.00000 0.00000 0.00000 0.00000 -2.94496 D43 1.25780 0.00000 0.00000 0.00000 0.00000 1.25780 D44 -0.85350 0.00000 0.00000 0.00000 0.00000 -0.85350 D45 -0.83213 -0.00000 0.00000 0.00000 0.00000 -0.83213 D46 -2.91256 0.00000 0.00000 0.00000 0.00000 -2.91256 D47 1.25933 -0.00000 0.00000 0.00000 0.00000 1.25933 D48 -3.04282 0.00000 0.00000 0.00000 0.00000 -3.04281 D49 0.09997 0.00000 0.00000 0.00000 0.00000 0.09997 D50 1.18202 0.00000 0.00000 0.00000 0.00000 1.18203 D51 -1.95838 0.00000 0.00000 0.00000 0.00000 -1.95837 D52 -0.93679 -0.00000 0.00000 0.00000 0.00000 -0.93679 D53 2.20599 -0.00000 0.00000 0.00000 0.00000 2.20599 D54 1.10601 0.00000 0.00000 0.00000 0.00000 1.10601 D55 -0.99515 0.00000 0.00000 0.00000 0.00000 -0.99515 D56 -3.08743 0.00000 0.00000 0.00000 0.00000 -3.08743 D57 -1.06322 -0.00000 0.00000 0.00000 0.00000 -1.06322 D58 3.11880 -0.00000 0.00000 0.00000 0.00000 3.11880 D59 1.02653 -0.00000 0.00000 0.00000 0.00000 1.02653 D60 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D61 1.05303 0.00000 0.00000 0.00000 0.00000 1.05303 D62 -1.03925 0.00000 0.00000 0.00000 0.00000 -1.03924 D63 1.86188 0.00000 0.00000 0.00001 0.00001 1.86190 D64 -1.28313 0.00000 0.00000 -0.00000 -0.00000 -1.28314 D65 -2.25657 0.00000 0.00000 0.00001 0.00001 -2.25655 D66 0.88160 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0.00000 -0.00699 D85 0.00514 0.00000 0.00000 0.00002 0.00002 0.00516 D86 -3.12668 0.00000 0.00000 0.00001 0.00001 -3.12667 D87 3.13891 0.00000 0.00000 0.00001 0.00001 3.13892 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95737 0.00000 0.00000 0.00007 0.00007 -2.95730 D90 0.18429 0.00000 0.00000 0.00007 0.00007 0.18436 D91 0.19234 0.00000 0.00000 0.00008 0.00008 0.19242 D92 -2.94918 0.00000 0.00000 0.00008 0.00008 -2.94910 D93 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02102 0.00000 0.00000 0.00001 0.00001 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12064 0.00000 0.00000 0.00001 0.00001 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00349 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 0.00000 0.00000 -0.00001 -0.00001 3.12441 D112 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13413 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.100636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758165 -1.550205 2.613111 2 9 0 -3.555647 -0.925066 1.740153 3 9 0 -6.938557 -0.986906 -1.491896 4 8 0 -0.783422 0.307295 -1.221386 5 7 0 -2.204373 2.004699 0.784794 6 7 0 1.569348 -1.036722 0.238608 7 7 0 -1.995117 2.742742 -0.324927 8 7 0 -3.830446 3.466169 0.764856 9 7 0 8.697233 0.779535 -1.731522 10 6 0 -1.506737 -0.179284 -0.116394 11 6 0 -0.867490 -1.537574 0.291266 12 6 0 -1.388233 0.834175 1.047358 13 6 0 -2.976243 -0.397449 -0.489807 14 6 0 -0.783591 -2.491023 -0.903355 15 6 0 0.498886 -1.349164 0.899720 16 6 0 -3.934665 -0.764749 0.452941 17 6 0 -3.420144 -0.237129 -1.803065 18 6 0 2.669328 -0.932458 1.066501 19 6 0 -5.270032 -0.968950 0.152475 20 6 0 -4.751844 -0.432986 -2.158340 21 6 0 -3.307323 2.438463 1.413074 22 6 0 2.416523 -1.173421 2.389562 23 6 0 -5.651656 -0.795632 -1.169340 24 6 0 3.974138 -0.574152 0.479257 25 6 0 -2.994037 3.608054 -0.292390 26 6 0 5.158281 -0.666239 1.223028 27 6 0 4.034636 -0.132333 -0.848739 28 6 0 6.375590 -0.316932 0.660460 29 6 0 5.247484 0.217984 -1.422711 30 6 0 6.421314 0.127344 -0.666639 31 6 0 7.682004 0.488590 -1.256390 32 1 0 -1.519267 -1.969130 1.058048 33 1 0 -0.343986 1.144552 1.132564 34 1 0 -1.719510 0.407364 1.993886 35 1 0 -0.125530 -2.073258 -1.665980 36 1 0 -1.773743 -2.651099 -1.336014 37 1 0 -0.383469 -3.455166 -0.582686 38 1 0 -1.026872 1.242036 -1.341388 39 1 0 -2.694936 0.040114 -2.559027 40 1 0 -5.980309 -1.249808 0.919824 41 1 0 -5.093298 -0.309548 -3.178881 42 1 0 -3.675454 1.985358 2.323094 43 1 0 3.095860 -1.143113 3.228504 44 1 0 -3.115528 4.364842 -1.053976 45 1 0 5.135493 -1.024465 2.246400 46 1 0 3.117849 -0.065207 -1.422368 47 1 0 7.289730 -0.391397 1.238448 48 1 0 5.291194 0.562069 -2.449936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445428 0.000000 3 F 8.741162 4.679107 0.000000 4 O 4.531023 4.239654 6.295540 0.000000 5 N 4.975612 3.364844 6.045289 2.987481 0.000000 6 N 2.561240 5.341599 8.682256 3.077904 4.877452 7 N 5.885748 4.489167 6.301562 2.864131 1.349064 8 N 7.045240 4.506624 5.880745 4.817468 2.186414 9 N 9.345177 12.848785 15.737079 9.506107 11.255127 10 C 3.802552 2.863737 5.661177 1.407464 2.463456 11 C 2.834410 3.114583 6.351437 2.387200 3.818183 12 C 3.569856 2.876208 6.369477 2.406367 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826784 14 C 3.953187 4.138194 6.363360 2.816332 5.007992 15 C 1.744521 4.162381 7.820908 2.981151 4.309201 16 C 5.225507 1.351396 3.585403 3.725988 3.282359 17 C 6.219731 3.611926 3.610847 2.754461 3.633305 18 C 2.534987 6.261324 9.942827 4.323528 5.697299 19 C 6.536952 2.337041 2.342702 4.862712 4.317485 20 C 7.373949 4.107466 2.352166 4.144186 4.592815 21 C 5.820460 3.388506 5.775627 4.225202 1.341412 22 C 1.715252 6.012506 10.130055 5.046892 5.833387 23 C 7.480783 3.588196 1.340426 4.991879 4.852242 24 C 3.981017 7.642687 11.096969 5.128695 6.702076 25 C 7.009179 4.999581 6.173468 4.079811 2.086778 26 C 4.698377 8.733095 12.401900 6.498212 7.844401 27 C 4.972930 8.058733 11.025194 4.852403 6.794156 28 C 6.073654 10.008249 13.503630 7.428490 8.889387 29 C 6.290337 9.423661 12.245658 6.034926 7.974685 30 C 6.755900 10.316975 13.431633 7.228302 8.946150 31 C 8.189583 11.715908 14.696713 8.467439 10.208108 32 H 2.789340 2.387924 6.069241 3.304452 4.041702 33 H 3.266263 3.868752 7.410753 2.536766 2.078902 34 H 3.217823 2.282794 6.429084 3.350261 2.061184 35 H 4.400583 4.968480 6.901290 2.509486 5.192073 36 H 4.818518 3.951857 5.428549 3.121853 5.134172 37 H 3.891699 4.675436 7.063154 3.837189 5.915726 38 H 5.159557 4.537282 6.319719 0.973349 2.547315 39 H 6.419037 4.489471 4.494647 2.348310 3.909142 40 H 6.954459 2.580191 2.608400 5.832409 4.986757 41 H 8.326225 5.190388 2.590312 4.773605 5.423315 42 H 5.678142 2.970647 5.834067 4.872688 2.128573 43 H 2.451377 6.819478 11.090361 6.078983 6.631207 44 H 7.964974 5.998665 6.591550 4.682994 3.127547 45 H 4.424011 8.706439 12.639578 6.988038 8.073770 46 H 4.904938 7.434813 10.098795 3.924164 6.122264 47 H 6.774502 10.870083 14.500123 8.468455 9.802299 48 H 7.116495 9.901263 12.364626 6.202838 8.290246 6 7 8 9 10 6 N 0.000000 7 N 5.225642 0.000000 8 N 7.050584 2.253753 0.000000 9 N 7.614916 10.961709 13.053454 0.000000 10 C 3.213025 2.969888 4.411978 10.375403 0.000000 11 C 2.488333 4.469042 5.834452 10.047119 1.555562 12 C 3.591883 2.427778 3.601611 10.461443 1.547727 13 C 4.647758 3.294024 4.151070 11.798186 1.531822 14 C 2.992556 5.403209 6.895968 10.063222 2.546838 15 C 1.296372 4.946060 6.476784 8.869482 2.534488 16 C 5.514895 4.082819 4.243679 12.912069 2.561590 17 C 5.450028 3.618732 4.525149 12.160163 2.551339 18 C 1.380664 6.099198 7.854042 6.862616 4.405228 19 C 6.840258 4.972890 4.702945 14.201801 3.854640 20 C 6.787292 4.587613 4.959582 13.510369 3.842477 21 C 6.102311 2.198889 1.322884 12.519980 3.526185 22 C 2.315815 6.493640 7.949219 7.761746 4.760262 23 C 7.360933 5.157848 5.022038 14.446031 4.320756 24 C 2.460670 6.876082 8.793025 5.387731 5.527270 25 C 6.533023 1.321992 1.355537 12.114347 4.072709 26 C 3.739891 8.073935 9.903733 4.831544 6.815691 27 C 2.842162 6.700624 8.798432 4.832249 5.589754 28 C 4.878117 8.966680 10.885124 3.509109 7.921713 29 C 4.226459 7.748213 9.886605 3.508771 6.890848 30 C 5.071104 8.820057 10.876374 2.595985 7.953036 31 C 6.475041 9.979755 12.061837 1.158054 9.283244 32 H 3.328725 4.933638 5.913542 10.941377 2.140798 33 H 3.036110 2.721162 4.204820 9.491042 2.159728 34 H 3.997871 3.302551 3.914442 11.069133 2.200615 35 H 2.752176 5.337382 7.093703 9.272749 2.809998 36 H 4.032604 5.492251 6.787094 11.025743 2.769230 37 H 3.215103 6.409206 7.848719 10.085220 3.494362 38 H 3.798616 2.054948 4.152476 9.742912 1.936758 39 H 5.212529 3.575633 4.906672 11.446093 2.725144 40 H 7.583323 5.776817 5.185206 15.052512 4.715148 41 H 7.523221 5.201946 5.603917 13.908979 4.717967 42 H 6.402031 3.226326 2.155210 13.075830 3.916645 43 H 3.358726 7.324261 8.676909 7.724883 5.770720 44 H 7.266067 2.101914 2.151016 12.363447 4.910840 45 H 4.092526 8.464584 10.136509 5.635981 7.100447 46 H 2.469927 5.935603 8.095268 5.651433 4.806806 47 H 5.842850 9.923475 11.779788 3.488965 8.902720 48 H 4.861742 7.896919 10.098168 3.487766 7.225434 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059705 0.000000 15 C 1.507547 2.889634 3.861744 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840420 4.494165 17 C 3.548721 3.660774 1.395492 3.583424 4.888810 18 C 3.670999 4.425513 5.880544 4.269907 2.216367 19 C 4.441280 4.372692 2.449614 4.853827 5.829524 20 C 4.723229 4.816230 2.436807 4.643009 6.145021 21 C 4.797927 2.527923 3.431175 6.002907 5.394152 22 C 3.914102 4.506453 6.162371 4.777039 2.434717 23 C 5.056885 5.074130 2.788933 5.161700 6.512800 24 C 4.940129 5.573253 7.019836 5.312438 3.585361 25 C 5.598244 3.473894 4.010404 6.515987 6.180263 26 C 6.159328 6.718553 8.317243 6.569413 4.720263 27 C 5.225432 5.825532 7.025065 5.364859 4.127871 28 C 7.354487 7.858225 9.422652 7.643695 5.971466 29 C 6.588824 7.107298 8.299322 6.631917 5.513513 30 C 7.537652 8.026608 9.413860 7.669585 6.301485 31 C 8.921571 9.364609 10.722450 8.981594 7.721615 32 H 1.094993 2.806385 2.643636 2.158864 2.117159 33 H 2.859306 1.092724 3.455232 4.189943 2.642587 34 H 2.721697 1.089874 2.897556 4.203640 3.033787 35 H 2.160619 4.172504 3.509741 1.090490 2.738070 36 H 2.170085 4.239836 2.690912 1.092345 3.443600 37 H 2.162228 4.697344 4.010079 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766535 3.750309 39 H 3.735349 3.917145 2.133605 3.577869 4.908516 40 H 5.159343 5.044444 3.426075 5.645394 6.479988 41 H 5.604232 5.735564 3.423561 5.339515 6.999164 42 H 4.942068 2.860787 3.752209 6.229834 5.529027 43 H 4.948849 5.364155 7.159070 5.825741 3.494276 44 H 6.457698 4.456991 4.797614 7.243169 7.037811 45 H 6.334164 6.888486 8.583719 6.863476 4.839122 46 H 4.581193 5.216628 6.173978 4.623332 3.728218 47 H 8.291629 8.766161 10.410432 8.612448 6.866412 48 H 7.060600 7.544525 8.550631 6.972539 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634554 6.767538 0.000000 19 C 1.383901 2.789585 7.991884 0.000000 20 C 2.756200 1.392123 8.106964 2.428094 0.000000 21 C 3.402349 4.185101 6.870486 4.129382 4.804878 22 C 6.652451 7.247168 1.368380 8.008089 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911143 7.745837 1.475048 9.258365 9.116996 25 C 4.534501 4.153207 7.384886 5.130986 4.785567 26 C 9.126029 9.106633 2.508039 10.487489 10.473712 27 C 8.099634 7.516346 2.484433 9.395701 8.888626 28 C 10.322062 10.101076 3.778905 11.674917 11.479499 29 C 9.423147 8.687898 3.763852 10.700849 10.047461 30 C 10.454453 9.913557 4.266656 11.771167 11.286213 31 C 11.808457 11.139265 5.704570 13.109712 12.500536 32 H 2.766014 3.846964 4.314984 3.986058 4.811907 33 H 4.123140 4.470985 3.660382 5.449164 5.722576 34 H 2.941984 4.210032 4.681566 4.229804 5.209820 35 H 4.550992 3.774208 4.071745 5.567062 4.933122 36 H 3.380571 2.959058 5.335417 4.155630 3.803332 37 H 4.574042 4.589824 4.289923 5.531748 5.540665 38 H 3.962583 2.851110 4.918155 5.012434 4.165156 39 H 3.355098 1.083637 6.547189 3.873186 2.148312 40 H 2.153584 3.872220 8.656700 1.082682 3.413417 41 H 3.839240 2.167384 8.869591 3.400585 1.083204 42 H 3.335828 4.693593 7.095699 3.997774 5.204829 43 H 7.568037 8.282259 2.213722 8.915180 9.545095 44 H 5.408741 4.672479 8.125415 5.877648 5.188092 45 H 9.249416 9.498263 2.735433 10.614261 10.840250 46 H 7.331036 6.551324 2.673530 8.582158 7.912584 47 H 11.258039 11.134451 4.655150 12.619846 12.511571 48 H 9.762357 8.771806 4.633909 10.984355 10.096424 21 22 23 24 25 21 C 0.000000 22 C 6.838249 0.000000 23 C 4.756483 8.826325 0.000000 24 C 7.935208 2.536642 9.768461 0.000000 25 C 2.091578 7.702567 5.217703 8.163440 0.000000 26 C 9.018966 3.022461 11.072258 1.401382 9.328792 27 C 8.101181 3.766796 9.714267 1.400870 7.981369 28 C 10.095417 4.404269 12.175055 2.421977 10.203105 29 C 9.282075 4.948108 10.949103 2.422059 8.982921 30 C 10.213367 5.202952 12.118630 2.791746 10.045110 31 C 11.475772 6.616687 13.395644 4.229677 11.164148 32 H 4.769702 4.230428 4.838904 5.697232 5.924829 33 H 3.245652 3.817520 6.102002 4.693288 3.888715 34 H 2.642699 4.445470 5.187964 5.972863 4.134719 35 H 6.321393 4.870232 5.693597 4.863809 6.510944 36 H 5.984395 5.798428 4.302179 6.375503 6.461831 37 H 6.875088 4.677667 5.930521 5.330731 7.535809 38 H 3.770803 5.622401 5.056710 5.623467 3.250873 39 H 4.680244 7.217217 3.372224 7.354253 4.237605 40 H 4.581648 8.524832 2.163075 9.987073 5.829761 41 H 5.641570 9.388889 2.141564 9.781123 5.299653 42 H 1.081186 6.862543 4.882251 8.274484 3.152496 43 H 7.558057 1.079927 9.796979 2.941674 8.488647 44 H 3.135929 8.551836 5.751152 8.775411 1.080509 45 H 9.163375 2.726808 11.317341 2.162018 9.695099 46 H 7.455932 4.031229 8.803508 2.146726 7.219754 47 H 10.969782 5.068014 13.169674 3.406306 11.139791 48 H 9.611357 5.890365 11.100866 3.406729 9.087248 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805468 6.152682 8.075680 7.531703 8.391816 33 H 5.793280 4.972758 6.892861 6.217113 7.073976 34 H 7.003631 6.440650 8.236096 7.761959 8.569120 35 H 6.184232 4.662837 7.124715 5.846217 6.978718 36 H 7.651230 6.349714 8.708953 7.585300 8.679099 37 H 6.461401 5.534587 7.555052 6.775345 7.690676 38 H 6.962317 5.267870 7.825230 6.357896 7.561303 39 H 8.745050 6.945643 9.631564 8.025266 9.311002 40 H 11.157987 10.231114 12.393780 11.563098 12.578302 41 H 11.162387 9.422321 12.094461 10.502104 11.793579 42 H 9.288487 8.601780 10.444539 9.837352 10.692776 43 H 2.915977 4.304287 4.246652 5.302440 5.276821 44 H 9.947485 8.449352 10.720990 9.341968 10.443074 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399638 3.328941 0.000000 34 H 9.947832 2.561954 1.782522 0.000000 35 H 8.227297 3.061646 4.270114 4.699880 0.000000 36 H 9.963691 2.502274 4.748162 4.521655 1.777465 37 H 9.003274 2.488041 4.909281 4.831445 1.774747 38 H 8.741821 4.038729 2.568321 3.507204 3.450935 39 H 10.467994 4.301452 4.513822 4.670690 3.444666 40 H 13.943341 4.520777 6.127508 4.696195 6.453131 41 H 12.943776 5.786145 6.577151 6.217228 5.484365 42 H 12.001870 4.678403 3.636344 2.534593 6.707238 43 H 6.618870 5.166486 4.632377 5.207307 5.932832 44 H 11.474015 6.864976 4.778354 5.186517 7.124870 45 H 4.587330 6.825716 5.997496 7.007493 6.639657 46 H 4.600625 5.592873 4.469395 5.940888 3.822450 47 H 2.674411 8.950989 7.787424 9.076073 8.139437 48 H 2.673186 8.068165 6.702898 8.301894 6.074573 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964132 4.801386 0.000000 39 H 3.096286 4.633119 2.389498 0.000000 40 H 4.974698 6.200465 5.988231 4.955803 0.000000 41 H 4.460769 6.230379 4.724363 2.501723 4.297704 42 H 6.205023 6.991425 4.582133 5.346073 4.212816 43 H 6.842651 5.654775 6.600740 8.272174 9.365802 44 H 7.148661 8.296914 3.767892 4.598407 6.605085 45 H 7.950922 6.661154 7.482245 9.248842 11.196948 46 H 5.533711 4.945313 4.346741 5.923813 9.469194 47 H 9.689202 8.460566 8.859432 10.691145 13.301591 48 H 7.840829 7.199069 6.450519 8.003913 11.903149 41 42 43 44 45 41 H 0.000000 42 H 6.127691 0.000000 43 H 10.431285 7.513841 0.000000 44 H 5.502428 4.168940 9.341228 0.000000 45 H 11.600557 9.311160 2.266871 10.393097 0.000000 46 H 8.400474 8.023856 4.774199 7.656111 4.295454 47 H 13.147580 11.272120 4.702546 11.668180 2.461195 48 H 10.446470 10.257112 6.322326 9.331815 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6299781230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 423. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000498 -0.000002187 -0.000001865 2 9 0.000000510 -0.000002392 -0.000000105 3 9 -0.000000319 0.000001278 0.000000660 4 8 -0.000000299 0.000001282 0.000000622 5 7 0.000000007 -0.000001018 0.000003208 6 7 -0.000000021 0.000000222 -0.000001453 7 7 -0.000000255 0.000000415 0.000004090 8 7 0.000000078 -0.000001021 0.000005504 9 7 -0.000000486 0.000002796 -0.000001127 10 6 0.000000121 -0.000000069 0.000000301 11 6 0.000000171 -0.000000408 -0.000001547 12 6 0.000000261 -0.000001555 0.000001511 13 6 -0.000000126 0.000000350 0.000000397 14 6 -0.000000051 0.000000970 -0.000002800 15 6 0.000000526 -0.000001835 -0.000001862 16 6 0.000000223 -0.000000890 0.000000247 17 6 -0.000000502 0.000001952 0.000000630 18 6 0.000000261 -0.000000668 -0.000001736 19 6 0.000000023 -0.000000614 0.000000214 20 6 -0.000000525 0.000002261 0.000000788 21 6 0.000000106 -0.000002182 0.000003800 22 6 0.000000852 -0.000003617 -0.000002019 23 6 -0.000000179 0.000000988 0.000000565 24 6 0.000000146 -0.000000209 -0.000001599 25 6 -0.000000504 -0.000000106 0.000005028 26 6 0.000000340 -0.000001171 -0.000002023 27 6 -0.000000228 0.000001309 -0.000001084 28 6 0.000000174 -0.000000329 -0.000001866 29 6 -0.000000366 0.000002087 -0.000000970 30 6 -0.000000157 0.000001326 -0.000001365 31 6 -0.000000366 0.000002005 -0.000001321 32 1 0.000000399 -0.000001395 -0.000001895 33 1 0.000000210 -0.000001473 0.000001606 34 1 0.000000477 -0.000002624 0.000001045 35 1 -0.000000273 0.000002001 -0.000002400 36 1 -0.000000120 0.000001445 -0.000002688 37 1 0.000000123 0.000000666 -0.000004024 38 1 -0.000000437 0.000001549 0.000001870 39 1 -0.000000643 0.000002905 0.000000841 40 1 0.000000339 -0.000001599 0.000000115 41 1 -0.000000776 0.000003476 0.000001048 42 1 0.000000446 -0.000003110 0.000003463 43 1 0.000000955 -0.000003822 -0.000002060 44 1 -0.000000592 0.000001054 0.000006256 45 1 0.000000649 -0.000002362 -0.000002464 46 1 -0.000000349 0.000001938 -0.000000760 47 1 0.000000352 -0.000000975 -0.000002219 48 1 -0.000000672 0.000003360 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000092 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -1.91D-11 DEPred=-4.10D-11 R= 4.66D-01 Trust test= 4.66D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.01297062D-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= 2.06676510D-03 Quartic linear search produced a step of -0.34428. Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 -0.00000 2.62044 R35 2.04597 0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 -0.00000 0.00000 -0.00000 2.71729 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 0.00000 -0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 -0.00000 0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 -0.00000 0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 -0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 -0.00000 0.00000 2.18060 A39 2.07455 0.00000 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0.00000 1.92124 A58 2.10960 0.00000 -0.00000 0.00000 -0.00000 2.10960 A59 2.25230 0.00000 0.00000 -0.00000 0.00000 2.25230 A60 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 A61 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 -0.00000 0.00000 2.08544 A65 2.07987 -0.00000 -0.00000 0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 -0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 -0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 0.00000 2.09992 A71 2.07693 -0.00000 -0.00000 0.00000 -0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 0.00000 2.10574 A73 2.07700 -0.00000 -0.00000 0.00000 -0.00000 2.07700 A74 2.10043 0.00000 -0.00000 0.00000 -0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 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0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.636593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550192 2.613111 2 9 0 -3.555645 -0.925066 1.740153 3 9 0 -6.938560 -0.986902 -1.491892 4 8 0 -0.783423 0.307292 -1.221390 5 7 0 -2.204369 2.004697 0.784795 6 7 0 1.569347 -1.036721 0.238606 7 7 0 -1.995114 2.742743 -0.324924 8 7 0 -3.830443 3.466167 0.764861 9 7 0 8.697234 0.779534 -1.731520 10 6 0 -1.506737 -0.179286 -0.116397 11 6 0 -0.867490 -1.537576 0.291262 12 6 0 -1.388231 0.834171 1.047356 13 6 0 -2.976243 -0.397450 -0.489808 14 6 0 -0.783590 -2.491025 -0.903359 15 6 0 0.498885 -1.349165 0.899718 16 6 0 -3.934665 -0.764749 0.452941 17 6 0 -3.420147 -0.237128 -1.803065 18 6 0 2.669326 -0.932455 1.066500 19 6 0 -5.270032 -0.968948 0.152477 20 6 0 -4.751847 -0.432983 -2.158338 21 6 0 -3.307320 2.438459 1.413076 22 6 0 2.416520 -1.173421 2.389561 23 6 0 -5.651658 -0.795630 -1.169337 24 6 0 3.974136 -0.574150 0.479257 25 6 0 -2.994033 3.608055 -0.292385 26 6 0 5.158278 -0.666230 1.223032 27 6 0 4.034636 -0.132339 -0.848742 28 6 0 6.375588 -0.316923 0.660464 29 6 0 5.247485 0.217977 -1.422713 30 6 0 6.421314 0.127344 -0.666638 31 6 0 7.682005 0.488588 -1.256389 32 1 0 -1.519267 -1.969132 1.058044 33 1 0 -0.343983 1.144547 1.132560 34 1 0 -1.719505 0.407359 1.993884 35 1 0 -0.125530 -2.073259 -1.665985 36 1 0 -1.773741 -2.651103 -1.336017 37 1 0 -0.383465 -3.455167 -0.582690 38 1 0 -1.026872 1.242033 -1.341392 39 1 0 -2.694939 0.040114 -2.559028 40 1 0 -5.980309 -1.249806 0.919827 41 1 0 -5.093302 -0.309545 -3.178879 42 1 0 -3.675451 1.985352 2.323095 43 1 0 3.095857 -1.143115 3.228503 44 1 0 -3.115524 4.364846 -1.053967 45 1 0 5.135488 -1.024448 2.246406 46 1 0 3.117851 -0.065218 -1.422373 47 1 0 7.289726 -0.391382 1.238455 48 1 0 5.291197 0.562054 -2.449940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531018 4.239654 6.295540 0.000000 5 N 4.975596 3.364843 6.045290 2.987483 0.000000 6 N 2.561240 5.341597 8.682257 3.077903 4.877446 7 N 5.885733 4.489167 6.301565 2.864135 1.349064 8 N 7.045222 4.506621 5.880743 4.817470 2.186414 9 N 9.345177 12.848783 15.737082 9.506108 11.255124 10 C 3.802545 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351438 2.387200 3.818183 12 C 3.569841 2.876208 6.369477 2.406368 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826785 14 C 3.953191 4.138196 6.363365 2.816332 5.007993 15 C 1.744521 4.162380 7.820908 2.981151 4.309197 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219726 3.611926 3.610847 2.754460 3.633306 18 C 2.534987 6.261321 9.942827 4.323528 5.697292 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592817 21 C 5.820442 3.388502 5.775625 4.225203 1.341412 22 C 1.715252 6.012502 10.130054 5.046892 5.833381 23 C 7.480778 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642684 11.096969 5.128695 6.702070 25 C 7.009163 4.999581 6.173470 4.079815 2.086778 26 C 4.698378 8.733091 12.401900 6.498211 7.844392 27 C 4.972929 8.058732 11.025196 4.852405 6.794156 28 C 6.073655 10.008245 13.503630 7.428489 8.889378 29 C 6.290337 9.423661 12.245661 6.034928 7.974685 30 C 6.755901 10.316973 13.431635 7.228303 8.946146 31 C 8.189584 11.715906 14.696715 8.467441 10.208105 32 H 2.789340 2.387924 6.069240 3.304451 4.041701 33 H 3.266246 3.868752 7.410753 2.536767 2.078902 34 H 3.217805 2.282794 6.429084 3.350262 2.061184 35 H 4.400587 4.968481 6.901293 2.509484 5.192073 36 H 4.818521 3.951861 5.428555 3.121854 5.134176 37 H 3.891707 4.675440 7.063161 3.837187 5.915727 38 H 5.159549 4.537282 6.319719 0.973349 2.547317 39 H 6.419034 4.489471 4.494647 2.348309 3.909143 40 H 6.954452 2.580191 2.608400 5.832409 4.986757 41 H 8.326221 5.190388 2.590311 4.773605 5.423316 42 H 5.678123 2.970641 5.834063 4.872688 2.128573 43 H 2.451377 6.819474 11.090359 6.078984 6.631201 44 H 7.964958 5.998665 6.591554 4.682998 3.127547 45 H 4.424012 8.706433 12.639577 6.988036 8.073756 46 H 4.904938 7.434814 10.098798 3.924168 6.122268 47 H 6.774502 10.870078 14.500123 8.468454 9.802288 48 H 7.116494 9.901264 12.364630 6.202841 8.290250 6 7 8 9 10 6 N 0.000000 7 N 5.225638 0.000000 8 N 7.050579 2.253753 0.000000 9 N 7.614916 10.961707 13.053452 0.000000 10 C 3.213023 2.969891 4.411978 10.375403 0.000000 11 C 2.488333 4.469044 5.834452 10.047119 1.555562 12 C 3.591877 2.427778 3.601611 10.461440 1.547728 13 C 4.647757 3.294027 4.151070 11.798187 1.531822 14 C 2.992557 5.403213 6.895970 10.063222 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514894 4.082821 4.243678 12.912070 2.561590 17 C 5.450029 3.618736 4.525150 12.160166 2.551339 18 C 1.380665 6.099193 7.854035 6.862616 4.405226 19 C 6.840257 4.972892 4.702943 14.201802 3.854640 20 C 6.787292 4.587616 4.959582 13.510373 3.842477 21 C 6.102305 2.198889 1.322884 12.519977 3.526184 22 C 2.315815 6.493635 7.949212 7.761746 4.760260 23 C 7.360933 5.157851 5.022037 14.446034 4.320756 24 C 2.460670 6.876077 8.793019 5.387731 5.527268 25 C 6.533019 1.321992 1.355537 12.114346 4.072711 26 C 3.739891 8.073926 9.903723 4.831544 6.815689 27 C 2.842162 6.700625 8.798433 4.832249 5.589754 28 C 4.878117 8.966672 10.885115 3.509109 7.921711 29 C 4.226458 7.748215 9.886607 3.508771 6.890849 30 C 5.071104 8.820054 10.876371 2.595985 7.953036 31 C 6.475041 9.979753 12.061835 1.158054 9.283244 32 H 3.328725 4.933639 5.913541 10.941377 2.140798 33 H 3.036102 2.721162 4.204821 9.491038 2.159728 34 H 3.997864 3.302551 3.914442 11.069129 2.200615 35 H 2.752178 5.337384 7.093703 9.272750 2.809998 36 H 4.032606 5.492258 6.787098 11.025743 2.769232 37 H 3.215103 6.409208 7.848721 10.085217 3.494362 38 H 3.798613 2.054953 4.152479 9.742913 1.936758 39 H 5.212530 3.575637 4.906674 11.446097 2.725144 40 H 7.583322 5.776818 5.185204 15.052513 4.715148 41 H 7.523222 5.201950 5.603917 13.908984 4.717967 42 H 6.402025 3.226325 2.155210 13.075827 3.916644 43 H 3.358726 7.324256 8.676903 7.724884 5.770719 44 H 7.266064 2.101914 2.151016 12.363446 4.910842 45 H 4.092527 8.464571 10.136494 5.635981 7.100443 46 H 2.469926 5.935609 8.095274 5.651433 4.806808 47 H 5.842850 9.923465 11.779777 3.488965 8.902717 48 H 4.861741 7.896926 10.098174 3.487766 7.225435 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059708 0.000000 15 C 1.507547 2.889629 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840423 4.494164 17 C 3.548722 3.660774 1.395492 3.583428 4.888810 18 C 3.670999 4.425506 5.880543 4.269908 2.216367 19 C 4.441281 4.372692 2.449614 4.853831 5.829523 20 C 4.723230 4.816230 2.436807 4.643014 6.145021 21 C 4.797926 2.527923 3.431174 6.002907 5.394147 22 C 3.914102 4.506448 6.162369 4.777040 2.434717 23 C 5.056886 5.074130 2.788933 5.161704 6.512800 24 C 4.940129 5.573247 7.019835 5.312438 3.585361 25 C 5.598245 3.473894 4.010407 6.515990 6.180260 26 C 6.159328 6.718545 8.317241 6.569415 4.720263 27 C 5.225432 5.825531 7.025066 5.364857 4.127870 28 C 7.354487 7.858218 9.422652 7.643696 5.971466 29 C 6.588824 7.107297 8.299324 6.631915 5.513513 30 C 7.537652 8.026604 9.413860 7.669585 6.301485 31 C 8.921571 9.364605 10.722451 8.981593 7.721615 32 H 1.094993 2.806385 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642582 34 H 2.721695 1.089874 2.897556 4.203639 3.033782 35 H 2.160619 4.172503 3.509743 1.090490 2.738071 36 H 2.170086 4.239838 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722374 38 H 3.227567 2.450112 2.685731 3.766535 3.750308 39 H 3.735349 3.917145 2.133605 3.577872 4.908516 40 H 5.159343 5.044444 3.426075 5.645398 6.479987 41 H 5.604233 5.735564 3.423560 5.339519 6.999165 42 H 4.942065 2.860787 3.752207 6.229833 5.529022 43 H 4.948849 5.364150 7.159068 5.825741 3.494276 44 H 6.457700 4.456991 4.797618 7.243174 7.037809 45 H 6.334164 6.888476 8.583716 6.863480 4.839122 46 H 4.581192 5.216630 6.173981 4.623327 3.728218 47 H 8.291629 8.766153 10.410431 8.612451 6.866413 48 H 7.060599 7.544526 8.550634 6.972535 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634552 6.767538 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106964 2.428094 0.000000 21 C 3.402346 4.185100 6.870479 4.129380 4.804877 22 C 6.652448 7.247168 1.368381 8.008086 8.521569 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911141 7.745838 1.475048 9.258364 9.116997 25 C 4.534502 4.153211 7.384879 5.130988 4.785571 26 C 9.126026 9.106633 2.508039 10.487487 10.473713 27 C 8.099634 7.516349 2.484433 9.395702 8.888629 28 C 10.322060 10.101077 3.778905 11.674916 11.479501 29 C 9.423147 8.687902 3.763852 10.700850 10.047465 30 C 10.454453 9.913559 4.266656 11.771168 11.286216 31 C 11.808457 11.139268 5.704570 13.109713 12.500539 32 H 2.766014 3.846964 4.314984 3.986058 4.811906 33 H 4.123140 4.470985 3.660374 5.449164 5.722576 34 H 2.941984 4.210032 4.681558 4.229804 5.209820 35 H 4.550994 3.774211 4.071748 5.567064 4.933125 36 H 3.380576 2.959065 5.335418 4.155636 3.803339 37 H 4.574047 4.589829 4.289923 5.531754 5.540670 38 H 3.962583 2.851109 4.918152 5.012434 4.165156 39 H 3.355098 1.083637 6.547190 3.873186 2.148312 40 H 2.153584 3.872220 8.656698 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335824 4.693591 7.095691 3.997769 5.204826 43 H 7.568034 8.282258 2.213722 8.915177 9.545094 44 H 5.408743 4.672484 8.125410 5.877650 5.188097 45 H 9.249413 9.498262 2.735434 10.614259 10.840250 46 H 7.331038 6.551328 2.673530 8.582160 7.912588 47 H 11.258036 11.134452 4.655150 12.619844 12.511572 48 H 9.762359 8.771810 4.633909 10.984357 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756481 8.826323 0.000000 24 C 7.935202 2.536642 9.768461 0.000000 25 C 2.091578 7.702561 5.217706 8.163434 0.000000 26 C 9.018955 3.022461 11.072258 1.401382 9.328782 27 C 8.101181 3.766796 9.714269 1.400870 7.981370 28 C 10.095408 4.404269 12.175055 2.421977 10.203097 29 C 9.282076 4.948109 10.949106 2.422059 8.982923 30 C 10.213363 5.202952 12.118632 2.791746 10.045107 31 C 11.475770 6.616687 13.395647 4.229677 11.164146 32 H 4.769700 4.230428 4.838904 5.697232 5.924830 33 H 3.245653 3.817513 6.102002 4.693280 3.888715 34 H 2.642699 4.445462 5.187964 5.972856 4.134719 35 H 6.321392 4.870234 5.693600 4.863811 6.510946 36 H 5.984398 5.798428 4.302186 6.375504 6.461838 37 H 6.875088 4.677666 5.930527 5.330730 7.535812 38 H 3.770805 5.622400 5.056710 5.623466 3.250877 39 H 4.680244 7.217217 3.372224 7.354255 4.237610 40 H 4.581645 8.524829 2.163075 9.987072 5.829761 41 H 5.641569 9.388889 2.141564 9.781125 5.299657 42 H 1.081186 6.862535 4.882247 8.274477 3.152496 43 H 7.558050 1.079927 9.796978 2.941675 8.488642 44 H 3.135929 8.551831 5.751155 8.775406 1.080509 45 H 9.163360 2.726806 11.317340 2.162018 9.695085 46 H 7.455936 4.031230 8.803511 2.146726 7.219760 47 H 10.969771 5.068014 13.169674 3.406306 11.139779 48 H 9.611362 5.890366 11.100870 3.406729 9.087255 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805468 6.152681 8.075680 7.531703 8.391816 33 H 5.793270 4.972756 6.892852 6.217111 7.073971 34 H 7.003621 6.440647 8.236087 7.761956 8.569115 35 H 6.184236 4.662836 7.124719 5.846216 6.978719 36 H 7.651232 6.349713 8.708955 7.585299 8.679099 37 H 6.461402 5.534581 7.555052 6.775340 7.690673 38 H 6.962314 5.267871 7.825227 6.357898 7.561303 39 H 8.745052 6.945647 9.631567 8.025270 9.311006 40 H 11.157985 10.231114 12.393778 11.563099 12.578301 41 H 11.162389 9.422324 12.094463 10.502108 11.793583 42 H 9.288477 8.601779 10.444530 9.837352 10.692772 43 H 2.915976 4.304288 4.246652 5.302441 5.276822 44 H 9.947475 8.449354 10.720982 9.341972 10.443071 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399633 3.328940 0.000000 34 H 9.947827 2.561953 1.782522 0.000000 35 H 8.227298 3.061646 4.270111 4.699879 0.000000 36 H 9.963691 2.502273 4.748162 4.521656 1.777465 37 H 9.003270 2.488043 4.909278 4.831444 1.774747 38 H 8.741821 4.038729 2.568322 3.507205 3.450933 39 H 10.467997 4.301452 4.513822 4.670691 3.444668 40 H 13.943341 4.520777 6.127508 4.696195 6.453133 41 H 12.943780 5.786145 6.577151 6.217228 5.484368 42 H 12.001867 4.678400 3.636345 2.534594 6.707236 43 H 6.618871 5.166486 4.632373 5.207300 5.932834 44 H 11.474013 6.864977 4.778354 5.186518 7.124874 45 H 4.587330 6.825717 5.997483 7.007480 6.639663 46 H 4.600625 5.592872 4.469397 5.940888 3.822446 47 H 2.674411 8.950989 7.787414 9.076063 8.139442 48 H 2.673186 8.068165 6.702899 8.301894 6.074570 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964134 4.801384 0.000000 39 H 3.096291 4.633122 2.389497 0.000000 40 H 4.974704 6.200471 5.988231 4.955803 0.000000 41 H 4.460776 6.230385 4.724363 2.501723 4.297704 42 H 6.205024 6.991424 4.582135 5.346072 4.212811 43 H 6.842651 5.654774 6.600740 8.272175 9.365798 44 H 7.148670 8.296919 3.767896 4.598413 6.605087 45 H 7.950926 6.661158 7.482240 9.248843 11.196944 46 H 5.533709 4.945304 4.346745 5.923817 9.469196 47 H 9.689205 8.460568 8.859428 10.691147 13.301588 48 H 7.840826 7.199061 6.450523 8.003918 11.903151 41 42 43 44 45 41 H 0.000000 42 H 6.127688 0.000000 43 H 10.431285 7.513833 0.000000 44 H 5.502434 4.168940 9.341223 0.000000 45 H 11.600558 9.311146 2.266868 10.393083 0.000000 46 H 8.400478 8.023860 4.774201 7.656119 4.295454 47 H 13.147582 11.272108 4.702545 11.668168 2.461194 48 H 10.446476 10.257116 6.322328 9.331824 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303668046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 0.000002 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1537 403. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000844 -0.000003587 -0.000002135 2 9 0.000000502 -0.000002410 -0.000000168 3 9 -0.000000313 0.000001264 0.000000665 4 8 -0.000000375 0.000001481 0.000000690 5 7 -0.000000166 -0.000001142 0.000003119 6 7 0.000000038 -0.000000365 -0.000001534 7 7 0.000000031 0.000000425 0.000004016 8 7 0.000000189 -0.000001058 0.000005592 9 7 -0.000000505 0.000002762 -0.000001168 10 6 0.000000030 0.000000003 0.000000267 11 6 0.000000207 -0.000000356 -0.000001470 12 6 0.000000259 -0.000001424 0.000001449 13 6 -0.000000110 0.000000380 0.000000365 14 6 -0.000000029 0.000001023 -0.000002740 15 6 0.000000337 -0.000000739 -0.000001594 16 6 0.000000192 -0.000000880 0.000000270 17 6 -0.000000453 0.000001921 0.000000663 18 6 0.000000339 -0.000001242 -0.000001839 19 6 0.000000104 -0.000000604 0.000000258 20 6 -0.000000554 0.000002235 0.000000786 21 6 0.000000096 -0.000002084 0.000003879 22 6 0.000000634 -0.000002497 -0.000001786 23 6 -0.000000218 0.000000994 0.000000531 24 6 0.000000233 -0.000000356 -0.000001606 25 6 -0.000000680 -0.000000254 0.000005004 26 6 0.000000411 -0.000001112 -0.000002009 27 6 -0.000000205 0.000001328 -0.000001149 28 6 0.000000169 -0.000000374 -0.000002010 29 6 -0.000000261 0.000002164 -0.000000866 30 6 -0.000000111 0.000001318 -0.000001440 31 6 -0.000000519 0.000002028 -0.000001167 32 1 0.000000414 -0.000001458 -0.000001928 33 1 0.000000164 -0.000001412 0.000001595 34 1 0.000000461 -0.000002563 0.000001015 35 1 -0.000000274 0.000002000 -0.000002383 36 1 -0.000000151 0.000001483 -0.000002686 37 1 0.000000100 0.000000658 -0.000004021 38 1 -0.000000419 0.000001520 0.000001891 39 1 -0.000000652 0.000002898 0.000000847 40 1 0.000000324 -0.000001599 0.000000108 41 1 -0.000000782 0.000003472 0.000001031 42 1 0.000000442 -0.000003107 0.000003434 43 1 0.000000935 -0.000003700 -0.000002050 44 1 -0.000000585 0.000001024 0.000006238 45 1 0.000000646 -0.000002415 -0.000002452 46 1 -0.000000381 0.000001986 -0.000000754 47 1 0.000000339 -0.000001028 -0.000002232 48 1 -0.000000694 0.000003402 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000085 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -7.73D-12 DEPred=-2.64D-11 R= 2.93D-01 Trust test= 2.93D-01 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.46501685D-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= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94107 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 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2.10960 A59 2.25230 0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10044 A75 2.08681 0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 -0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 0.00000 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D85 0.00515 0.00000 0.00000 0.00001 0.00001 0.00516 D86 -3.12667 0.00000 0.00000 0.00001 0.00001 -3.12666 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95730 0.00000 0.00000 0.00008 0.00008 -2.95722 D90 0.18435 0.00000 0.00000 0.00008 0.00008 0.18443 D91 0.19241 0.00000 0.00000 0.00009 0.00009 0.19250 D92 -2.94911 0.00000 0.00000 0.00009 0.00009 -2.94903 D93 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02102 0.00000 0.00000 0.00001 0.00001 0.02103 D103 0.00803 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.834391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758166 -1.550206 2.613117 2 9 0 -3.555646 -0.925042 1.740162 3 9 0 -6.938559 -0.986923 -1.491882 4 8 0 -0.783424 0.307279 -1.221397 5 7 0 -2.204367 2.004706 0.784770 6 7 0 1.569346 -1.036721 0.238612 7 7 0 -1.995120 2.742732 -0.324962 8 7 0 -3.830433 3.466184 0.764831 9 7 0 8.697228 0.779555 -1.731512 10 6 0 -1.506737 -0.179287 -0.116397 11 6 0 -0.867491 -1.537574 0.291274 12 6 0 -1.388228 0.834183 1.047344 13 6 0 -2.976244 -0.397454 -0.489805 14 6 0 -0.783593 -2.491034 -0.903339 15 6 0 0.498884 -1.349162 0.899727 16 6 0 -3.934665 -0.764741 0.452949 17 6 0 -3.420147 -0.237151 -1.803065 18 6 0 2.669327 -0.932459 1.066504 19 6 0 -5.270032 -0.968945 0.152487 20 6 0 -4.751847 -0.433012 -2.158335 21 6 0 -3.307308 2.438484 1.413057 22 6 0 2.416524 -1.173423 2.389566 23 6 0 -5.651658 -0.795645 -1.169330 24 6 0 3.974136 -0.574150 0.479261 25 6 0 -2.994034 3.608051 -0.292426 26 6 0 5.158290 -0.666323 1.223005 27 6 0 4.034621 -0.132242 -0.848706 28 6 0 6.375599 -0.317009 0.660438 29 6 0 5.247469 0.218081 -1.422675 30 6 0 6.421310 0.127357 -0.666631 31 6 0 7.682000 0.488607 -1.256380 32 1 0 -1.519269 -1.969124 1.058059 33 1 0 -0.343981 1.144559 1.132543 34 1 0 -1.719502 0.407382 1.993877 35 1 0 -0.125530 -2.073277 -1.665967 36 1 0 -1.773744 -2.651111 -1.335998 37 1 0 -0.383474 -3.455175 -0.582661 38 1 0 -1.026874 1.242019 -1.341408 39 1 0 -2.694939 0.040081 -2.559031 40 1 0 -5.980309 -1.249794 0.919841 41 1 0 -5.093302 -0.309588 -3.178877 42 1 0 -3.675432 1.985393 2.323087 43 1 0 3.095864 -1.143111 3.228506 44 1 0 -3.115530 4.364829 -1.054021 45 1 0 5.135509 -1.024624 2.246351 46 1 0 3.117826 -0.065052 -1.422313 47 1 0 7.289747 -0.391542 1.238404 48 1 0 5.291170 0.562235 -2.449877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445431 0.000000 3 F 8.741161 4.679107 0.000000 4 O 4.531032 4.239654 6.295539 0.000000 5 N 4.975626 3.364840 6.045292 2.987481 0.000000 6 N 2.561240 5.341597 8.682254 3.077903 4.877445 7 N 5.885764 4.489159 6.301557 2.864129 1.349064 8 N 7.045251 4.506622 5.880762 4.817472 2.186413 9 N 9.345175 12.848778 15.737081 9.506104 11.255108 10 C 3.802559 2.863737 5.661177 1.407464 2.463456 11 C 2.834410 3.114586 6.351435 2.387200 3.818183 12 C 3.569869 2.876207 6.369479 2.406367 1.450914 13 C 4.990268 2.363643 4.129355 2.416679 2.826784 14 C 3.953182 4.138200 6.363359 2.816330 5.007992 15 C 1.744520 4.162382 7.820906 2.981154 4.309201 16 C 5.225509 1.351396 3.585403 3.725988 3.282357 17 C 6.219733 3.611926 3.610847 2.754460 3.633308 18 C 2.534987 6.261322 9.942826 4.323532 5.697298 19 C 6.536952 2.337041 2.342702 4.862712 4.317486 20 C 7.373949 4.107466 2.352166 4.144185 4.592819 21 C 5.820470 3.388507 5.775645 4.225207 1.341412 22 C 1.715253 6.012506 10.130055 5.046900 5.833396 23 C 7.480783 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642683 11.096968 5.128697 6.702070 25 C 7.009194 4.999576 6.173472 4.079813 2.086778 26 C 4.698377 8.733101 12.401901 6.498228 7.844435 27 C 4.972927 8.058717 11.025192 4.852385 6.794098 28 C 6.073654 10.008253 13.503632 7.428502 8.889412 29 C 6.290334 9.423646 12.245657 6.034910 7.974629 30 C 6.755898 10.316969 13.431633 7.228301 8.946135 31 C 8.189581 11.715901 14.696714 8.467437 10.208090 32 H 2.789339 2.387928 6.069236 3.304452 4.041703 33 H 3.266280 3.868752 7.410755 2.536766 2.078903 34 H 3.217833 2.282793 6.429086 3.350261 2.061183 35 H 4.400577 4.968486 6.901292 2.509485 5.192072 36 H 4.818514 3.951867 5.428548 3.121849 5.134172 37 H 3.891690 4.675442 7.063151 3.837187 5.915727 38 H 5.159570 4.537281 6.319718 0.973349 2.547315 39 H 6.419040 4.489470 4.494647 2.348308 3.909146 40 H 6.954458 2.580191 2.608400 5.832409 4.986757 41 H 8.326224 5.190388 2.590311 4.773605 5.423320 42 H 5.678149 2.970654 5.834094 4.872694 2.128573 43 H 2.451379 6.819479 11.090361 6.078992 6.631217 44 H 7.964990 5.998658 6.591550 4.682995 3.127547 45 H 4.424012 8.706452 12.639578 6.988062 8.073837 46 H 4.904934 7.434787 10.098791 3.924124 6.122161 47 H 6.774503 10.870093 14.500126 8.468475 9.802346 48 H 7.116491 9.901241 12.364624 6.202810 8.290160 6 7 8 9 10 6 N 0.000000 7 N 5.225639 0.000000 8 N 7.050579 2.253753 0.000000 9 N 7.614917 10.961695 13.053428 0.000000 10 C 3.213022 2.969885 4.411982 10.375398 0.000000 11 C 2.488333 4.469040 5.834456 10.047119 1.555562 12 C 3.591876 2.427778 3.601611 10.461427 1.547727 13 C 4.647756 3.294017 4.151078 11.798183 1.531823 14 C 2.992558 5.403205 6.895974 10.063230 2.546838 15 C 1.296372 4.946062 6.476785 8.869481 2.534488 16 C 5.514893 4.082811 4.243685 12.912066 2.561590 17 C 5.450027 3.618728 4.525164 12.160164 2.551339 18 C 1.380664 6.099203 7.854040 6.862615 4.405228 19 C 6.840256 4.972882 4.702955 14.201798 3.854640 20 C 6.787290 4.587609 4.959600 13.510371 3.842477 21 C 6.102304 2.198889 1.322884 12.519953 3.526190 22 C 2.315815 6.493654 7.949226 7.761743 4.760266 23 C 7.360931 5.157842 5.022054 14.446031 4.320756 24 C 2.460671 6.876082 8.793017 5.387730 5.527268 25 C 6.533019 1.321992 1.355537 12.114329 4.072710 26 C 3.739885 8.073979 9.903770 4.831544 6.815701 27 C 2.842169 6.700565 8.798366 4.832248 5.589735 28 C 4.878113 8.966715 10.885152 3.509109 7.921721 29 C 4.226464 7.748157 9.886539 3.508770 6.890832 30 C 5.071105 8.820047 10.876354 2.595985 7.953032 31 C 6.475042 9.979743 12.061814 1.158054 9.283239 32 H 3.328725 4.933637 5.913546 10.941378 2.140799 33 H 3.036102 2.721165 4.204818 9.491022 2.159728 34 H 3.997863 3.302551 3.914441 11.069115 2.200615 35 H 2.752176 5.337378 7.093709 9.272756 2.809999 36 H 4.032605 5.492244 6.787101 11.025750 2.769229 37 H 3.215107 6.409202 7.848724 10.085234 3.494362 38 H 3.798615 2.054946 4.152480 9.742906 1.936758 39 H 5.212527 3.575631 4.906688 11.446095 2.725144 40 H 7.583321 5.776810 5.185214 15.052509 4.715148 41 H 7.523219 5.201944 5.603938 13.908983 4.717967 42 H 6.402023 3.226326 2.155210 13.075800 3.916652 43 H 3.358726 7.324277 8.676916 7.724876 5.770725 44 H 7.266065 2.101914 2.151016 12.363431 4.910840 45 H 4.092515 8.464662 10.136586 5.635982 7.100465 46 H 2.469941 5.935491 8.095154 5.651433 4.806771 47 H 5.842844 9.923535 11.779844 3.488965 8.902734 48 H 4.861750 7.896826 10.098064 3.487765 7.225408 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902283 3.059706 0.000000 15 C 1.507547 2.889633 3.861743 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840424 4.494165 17 C 3.548719 3.660775 1.395492 3.583421 4.888809 18 C 3.670999 4.425511 5.880544 4.269906 2.216366 19 C 4.441280 4.372693 2.449614 4.853829 5.829522 20 C 4.723226 4.816232 2.436807 4.643006 6.145019 21 C 4.797931 2.527923 3.431185 6.002913 5.394151 22 C 3.914102 4.506460 6.162374 4.777036 2.434717 23 C 5.056883 5.074131 2.788933 5.161700 6.512798 24 C 4.940130 5.573246 7.019835 5.312440 3.585361 25 C 5.598245 3.473894 4.010405 6.515987 6.180264 26 C 6.159322 6.718577 8.317250 6.569390 4.720258 27 C 5.225440 5.825486 7.025054 5.364893 4.127875 28 C 7.354483 7.858241 9.422658 7.643678 5.971463 29 C 6.588831 7.107254 8.299313 6.631948 5.513517 30 C 7.537653 8.026594 9.413858 7.669592 6.301485 31 C 8.921572 9.364593 10.722448 8.981601 7.721615 32 H 1.094993 2.806388 2.643634 2.158864 2.117159 33 H 2.859307 1.092724 3.455232 4.189942 2.642588 34 H 2.721697 1.089874 2.897557 4.203641 3.033785 35 H 2.160619 4.172503 3.509745 1.090490 2.738068 36 H 2.170086 4.239837 2.690914 1.092345 3.443600 37 H 2.162228 4.697344 4.010079 1.092016 2.722374 38 H 3.227567 2.450111 2.685729 3.766533 3.750313 39 H 3.735345 3.917146 2.133604 3.577863 4.908515 40 H 5.159343 5.044445 3.426075 5.645398 6.479987 41 H 5.604228 5.735567 3.423561 5.339510 6.999162 42 H 4.942074 2.860788 3.752224 6.229844 5.529026 43 H 4.948850 5.364163 7.159073 5.825739 3.494277 44 H 6.457698 4.456991 4.797612 7.243168 7.037813 45 H 6.334150 6.888536 8.583730 6.863430 4.839113 46 H 4.581207 5.216547 6.173958 4.623397 3.728226 47 H 8.291621 8.766194 10.410442 8.612419 6.866408 48 H 7.060610 7.544460 8.550615 6.972588 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634553 6.767538 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106964 2.428094 0.000000 21 C 3.402357 4.185116 6.870482 4.129395 4.804896 22 C 6.652451 7.247171 1.368380 8.008089 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911141 7.745837 1.475048 9.258363 9.116996 25 C 4.534499 4.153212 7.384889 5.130985 4.785573 26 C 9.126034 9.106638 2.508039 10.487492 10.473715 27 C 8.099622 7.516341 2.484433 9.395693 8.888623 28 C 10.322066 10.101082 3.778904 11.674920 11.479503 29 C 9.423136 8.687894 3.763851 10.700842 10.047460 30 C 10.454450 9.913558 4.266655 11.771165 11.286215 31 C 11.808454 11.139266 5.704569 13.109710 12.500538 32 H 2.766014 3.846959 4.314983 3.986056 4.811901 33 H 4.123140 4.470986 3.660381 5.449165 5.722578 34 H 2.941985 4.210033 4.681561 4.229805 5.209822 35 H 4.550997 3.774209 4.071743 5.567066 4.933123 36 H 3.380577 2.959053 5.335416 4.155635 3.803327 37 H 4.574045 4.589820 4.289922 5.531748 5.540659 38 H 3.962581 2.851109 4.918161 5.012432 4.165155 39 H 3.355098 1.083637 6.547190 3.873186 2.148312 40 H 2.153584 3.872220 8.656698 1.082682 3.413417 41 H 3.839241 2.167384 8.869591 3.400585 1.083204 42 H 3.335844 4.693613 7.095691 3.997796 5.204854 43 H 7.568039 8.282262 2.213721 8.915181 9.545097 44 H 5.408736 4.672480 8.125420 5.877643 5.188094 45 H 9.249426 9.498270 2.735432 10.614267 10.840253 46 H 7.331017 6.551311 2.673530 8.582144 7.912578 47 H 11.258048 11.134460 4.655150 12.619852 12.511577 48 H 9.762341 8.771797 4.633909 10.984344 10.096421 21 22 23 24 25 21 C 0.000000 22 C 6.838252 0.000000 23 C 4.756500 8.826325 0.000000 24 C 7.935198 2.536641 9.768460 0.000000 25 C 2.091578 7.702579 5.217706 8.163437 0.000000 26 C 9.018996 3.022465 11.072261 1.401382 9.328836 27 C 8.101119 3.766789 9.714263 1.400870 7.981305 28 C 10.095437 4.404270 12.175058 2.421976 10.203140 29 C 9.282013 4.948102 10.949100 2.422059 8.982858 30 C 10.213345 5.202949 12.118630 2.791745 10.045097 31 C 11.475748 6.616683 13.395645 4.229675 11.164132 32 H 4.769708 4.230428 4.838899 5.697233 5.924830 33 H 3.245649 3.817530 6.102003 4.693280 3.888716 34 H 2.642698 4.445473 5.187966 5.972854 4.134718 35 H 6.321399 4.870228 5.693600 4.863810 6.510945 36 H 5.984404 5.798426 4.302179 6.375505 6.461830 37 H 6.875094 4.677661 5.930518 5.330736 7.535809 38 H 3.770807 5.622413 5.056709 5.623470 3.250875 39 H 4.680258 7.217220 3.372224 7.354255 4.237613 40 H 4.581658 8.524831 2.163075 9.987071 5.829758 41 H 5.641590 9.388890 2.141564 9.781124 5.299662 42 H 1.081185 6.862541 4.882276 8.274470 3.152496 43 H 7.558061 1.079927 9.796980 2.941671 8.488660 44 H 3.135930 8.551851 5.751151 8.775410 1.080509 45 H 9.163441 2.726817 11.317344 2.162018 9.695181 46 H 7.455827 4.031220 8.803500 2.146726 7.219637 47 H 10.969828 5.068019 13.169679 3.406306 11.139854 48 H 9.611264 5.890357 11.100861 3.406728 9.087145 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437930 32 H 6.805460 6.152689 8.075675 7.531710 8.391817 33 H 5.793312 4.972698 6.892882 6.217059 7.073959 34 H 7.003650 6.440607 8.236107 7.761917 8.569104 35 H 6.184208 4.662874 7.124697 5.846250 6.978723 36 H 7.651208 6.349745 8.708937 7.585329 8.679105 37 H 6.461368 5.534639 7.555027 6.775393 7.690687 38 H 6.962344 5.267835 7.825252 6.357865 7.561300 39 H 8.745056 6.945639 9.631571 8.025263 9.311005 40 H 11.157990 10.231105 12.393782 11.563090 12.578299 41 H 11.162390 9.422321 12.094465 10.502106 11.793583 42 H 9.288510 8.601719 10.444552 9.837291 10.692751 43 H 2.915984 4.304275 4.246655 5.302428 5.276815 44 H 9.947533 8.449288 10.721031 9.341904 10.443063 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399619 3.328944 0.000000 34 H 9.947814 2.561957 1.782522 0.000000 35 H 8.227304 3.061646 4.270111 4.699880 0.000000 36 H 9.963697 2.502274 4.748161 4.521658 1.777465 37 H 9.003287 2.488040 4.909281 4.831446 1.774747 38 H 8.741816 4.038729 2.568322 3.507204 3.450934 39 H 10.467996 4.301447 4.513823 4.670692 3.444664 40 H 13.943337 4.520776 6.127509 4.696196 6.453136 41 H 12.943780 5.786139 6.577153 6.217230 5.484364 42 H 12.001842 4.678412 3.636339 2.534593 6.707247 43 H 6.618863 5.166487 4.632389 5.207311 5.932828 44 H 11.474001 6.864975 4.778356 5.186517 7.124871 45 H 4.587331 6.825701 5.997561 7.007537 6.639611 46 H 4.600625 5.592887 4.469291 5.940816 3.822525 47 H 2.674411 8.950981 7.787465 9.076100 8.139407 48 H 2.673186 8.068177 6.702818 8.301835 6.074626 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801384 0.000000 39 H 3.096275 4.633112 2.389498 0.000000 40 H 4.974705 6.200467 5.988229 4.955803 0.000000 41 H 4.460761 6.230372 4.724363 2.501723 4.297704 42 H 6.205038 6.991434 4.582138 5.346091 4.212837 43 H 6.842649 5.654770 6.600752 8.272178 9.365801 44 H 7.148658 8.296913 3.767893 4.598412 6.605080 45 H 7.950878 6.661085 7.482289 9.248849 11.196953 46 H 5.533770 4.945407 4.346668 5.923801 9.469180 47 H 9.689173 8.460523 8.859467 10.691154 13.301597 48 H 7.840876 7.199143 6.450465 8.003906 11.903138 41 42 43 44 45 41 H 0.000000 42 H 6.127716 0.000000 43 H 10.431287 7.513838 0.000000 44 H 5.502433 4.168940 9.341244 0.000000 45 H 11.600558 9.311218 2.266897 10.393185 0.000000 46 H 8.400472 8.023759 4.774182 7.655992 4.295453 47 H 13.147585 11.272156 4.702555 11.668250 2.461197 48 H 10.446472 10.257023 6.322311 9.331706 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6298542499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000507 -0.000002069 -0.000001823 2 9 0.000000592 -0.000002408 -0.000000064 3 9 -0.000000335 0.000001284 0.000000659 4 8 -0.000000188 0.000001287 0.000000593 5 7 0.000000225 -0.000001140 0.000003188 6 7 0.000000076 0.000000363 -0.000001382 7 7 -0.000000240 0.000000619 0.000004259 8 7 0.000000181 -0.000000899 0.000005578 9 7 -0.000000615 0.000002784 -0.000001036 10 6 -0.000000031 -0.000000030 0.000000237 11 6 0.000000200 -0.000000329 -0.000001586 12 6 0.000000263 -0.000001616 0.000001511 13 6 -0.000000131 0.000000303 0.000000427 14 6 -0.000000055 0.000000977 -0.000002736 15 6 0.000000536 -0.000002012 -0.000001882 16 6 0.000000163 -0.000000864 0.000000146 17 6 -0.000000457 0.000001897 0.000000632 18 6 0.000000352 -0.000000684 -0.000001589 19 6 0.000000014 -0.000000609 0.000000163 20 6 -0.000000534 0.000002263 0.000000758 21 6 -0.000000065 -0.000002110 0.000003610 22 6 0.000000843 -0.000003670 -0.000002234 23 6 -0.000000165 0.000000986 0.000000681 24 6 0.000000050 -0.000000234 -0.000001602 25 6 -0.000000594 -0.000000358 0.000004923 26 6 0.000000311 -0.000001106 -0.000002099 27 6 -0.000000158 0.000001282 -0.000001078 28 6 0.000000097 -0.000000393 -0.000001748 29 6 -0.000000583 0.000002063 -0.000001051 30 6 -0.000000318 0.000001290 -0.000001220 31 6 0.000000045 0.000002085 -0.000001560 32 1 0.000000341 -0.000001383 -0.000001822 33 1 0.000000264 -0.000001487 0.000001601 34 1 0.000000465 -0.000002649 0.000001092 35 1 -0.000000267 0.000002002 -0.000002424 36 1 -0.000000139 0.000001441 -0.000002698 37 1 0.000000121 0.000000656 -0.000004035 38 1 -0.000000471 0.000001568 0.000001873 39 1 -0.000000671 0.000002924 0.000000837 40 1 0.000000345 -0.000001593 0.000000114 41 1 -0.000000772 0.000003491 0.000001022 42 1 0.000000432 -0.000003157 0.000003519 43 1 0.000000891 -0.000003842 -0.000002069 44 1 -0.000000611 0.000001071 0.000006294 45 1 0.000000683 -0.000002356 -0.000002414 46 1 -0.000000310 0.000001958 -0.000000774 47 1 0.000000368 -0.000000982 -0.000002193 48 1 -0.000000655 0.000003388 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000549 RMS 0.000000118 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -5.91D-12 DEPred=-4.83D-11 R= 1.22D-01 Trust test= 1.22D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.88986947D-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: 0.50925 0.49075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 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-0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 -0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 -0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 -0.00000 0.00000 -0.00000 -3.12063 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00000 -0.00000 0.00000 3.12440 D112 -0.01065 0.00000 0.00000 -0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.671432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550201 2.613113 2 9 0 -3.555641 -0.925051 1.740160 3 9 0 -6.938563 -0.986909 -1.491876 4 8 0 -0.783424 0.307281 -1.221399 5 7 0 -2.204363 2.004702 0.784777 6 7 0 1.569345 -1.036719 0.238609 7 7 0 -1.995111 2.742738 -0.324949 8 7 0 -3.830434 3.466174 0.764837 9 7 0 8.697230 0.779553 -1.731510 10 6 0 -1.506736 -0.179289 -0.116400 11 6 0 -0.867491 -1.537577 0.291266 12 6 0 -1.388225 0.834176 1.047345 13 6 0 -2.976244 -0.397453 -0.489806 14 6 0 -0.783592 -2.491033 -0.903349 15 6 0 0.498884 -1.349166 0.899721 16 6 0 -3.934664 -0.764743 0.452949 17 6 0 -3.420150 -0.237141 -1.803064 18 6 0 2.669325 -0.932458 1.066503 19 6 0 -5.270032 -0.968944 0.152489 20 6 0 -4.751852 -0.432998 -2.158332 21 6 0 -3.307310 2.438471 1.413059 22 6 0 2.416522 -1.173429 2.389563 23 6 0 -5.651660 -0.795636 -1.169326 24 6 0 3.974135 -0.574149 0.479261 25 6 0 -2.994029 3.608051 -0.292414 26 6 0 5.158284 -0.666283 1.223017 27 6 0 4.034627 -0.132279 -0.848719 28 6 0 6.375593 -0.316972 0.660451 29 6 0 5.247475 0.218043 -1.422688 30 6 0 6.421311 0.127355 -0.666631 31 6 0 7.682001 0.488604 -1.256379 32 1 0 -1.519269 -1.969129 1.058050 33 1 0 -0.343977 1.144551 1.132544 34 1 0 -1.719498 0.407372 1.993877 35 1 0 -0.125531 -2.073272 -1.665977 36 1 0 -1.773743 -2.651111 -1.336008 37 1 0 -0.383470 -3.455174 -0.582675 38 1 0 -1.026872 1.242021 -1.341406 39 1 0 -2.694945 0.040094 -2.559031 40 1 0 -5.980308 -1.249795 0.919843 41 1 0 -5.093309 -0.309567 -3.178872 42 1 0 -3.675438 1.985372 2.323084 43 1 0 3.095860 -1.143123 3.228504 44 1 0 -3.115522 4.364835 -1.054003 45 1 0 5.135499 -1.024552 2.246375 46 1 0 3.117836 -0.065117 -1.422336 47 1 0 7.289737 -0.391474 1.238428 48 1 0 5.291181 0.562167 -2.449899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531027 4.239654 6.295540 0.000000 5 N 4.975610 3.364842 6.045291 2.987482 0.000000 6 N 2.561240 5.341593 8.682256 3.077902 4.877439 7 N 5.885748 4.489165 6.301564 2.864133 1.349064 8 N 7.045235 4.506620 5.880746 4.817469 2.186414 9 N 9.345176 12.848775 15.737085 9.506106 11.255106 10 C 3.802552 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351437 2.387200 3.818183 12 C 3.569854 2.876207 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826784 14 C 3.953186 4.138200 6.363365 2.816330 5.007993 15 C 1.744521 4.162377 7.820907 2.981154 4.309197 16 C 5.225501 1.351396 3.585403 3.725988 3.282358 17 C 6.219729 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261316 9.942826 4.323532 5.697290 19 C 6.536945 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592818 21 C 5.820454 3.388502 5.775628 4.225203 1.341412 22 C 1.715252 6.012499 10.130053 5.046900 5.833389 23 C 7.480777 3.588196 1.340426 4.991879 4.852244 24 C 3.981016 7.642678 11.096969 5.128697 6.702063 25 C 7.009178 4.999578 6.173469 4.079813 2.086778 26 C 4.698378 8.733091 12.401901 6.498222 7.844410 27 C 4.972928 8.058719 11.025196 4.852393 6.794114 28 C 6.073655 10.008244 13.503632 7.428498 8.889391 29 C 6.290335 9.423648 12.245662 6.034917 7.974644 30 C 6.755899 10.316966 13.431636 7.228302 8.946131 31 C 8.189582 11.715899 14.696717 8.467439 10.208088 32 H 2.789339 2.387925 6.069236 3.304451 4.041703 33 H 3.266264 3.868752 7.410754 2.536767 2.078903 34 H 3.217816 2.282793 6.429085 3.350262 2.061184 35 H 4.400582 4.968485 6.901297 2.509483 5.192072 36 H 4.818517 3.951867 5.428557 3.121850 5.134175 37 H 3.891697 4.675442 7.063160 3.837186 5.915727 38 H 5.159561 4.537282 6.319720 0.973349 2.547317 39 H 6.419038 4.489471 4.494647 2.348309 3.909144 40 H 6.954449 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423317 42 H 5.678133 2.970642 5.834069 4.872689 2.128573 43 H 2.451378 6.819472 11.090358 6.078993 6.631211 44 H 7.964974 5.998662 6.591551 4.682996 3.127547 45 H 4.424013 8.706439 12.639577 6.988053 8.073798 46 H 4.904935 7.434795 10.098797 3.924141 6.122197 47 H 6.774503 10.870081 14.500125 8.468467 9.802315 48 H 7.116492 9.901246 12.364630 6.202822 8.290188 6 7 8 9 10 6 N 0.000000 7 N 5.225633 0.000000 8 N 7.050572 2.253753 0.000000 9 N 7.614917 10.961691 13.053430 0.000000 10 C 3.213020 2.969889 4.411978 10.375398 0.000000 11 C 2.488333 4.469042 5.834451 10.047119 1.555562 12 C 3.591869 2.427778 3.601611 10.461425 1.547727 13 C 4.647756 3.294024 4.151070 11.798185 1.531822 14 C 2.992560 5.403210 6.895970 10.063229 2.546839 15 C 1.296372 4.946059 6.476780 8.869481 2.534487 16 C 5.514891 4.082819 4.243677 12.912066 2.561590 17 C 5.450029 3.618734 4.525151 12.160168 2.551339 18 C 1.380664 6.099194 7.854033 6.862615 4.405226 19 C 6.840255 4.972890 4.702944 14.201799 3.854640 20 C 6.787292 4.587615 4.959584 13.510376 3.842477 21 C 6.102298 2.198889 1.322884 12.519956 3.526184 22 C 2.315815 6.493646 7.949220 7.761744 4.760265 23 C 7.360932 5.157849 5.022039 14.446035 4.320756 24 C 2.460670 6.876073 8.793011 5.387730 5.527267 25 C 6.533013 1.321992 1.355537 12.114327 4.072710 26 C 3.739888 8.073950 9.903745 4.831544 6.815695 27 C 2.842166 6.700581 8.798386 4.832249 5.589741 28 C 4.878115 8.966689 10.885130 3.509109 7.921715 29 C 4.226461 7.748172 9.886559 3.508771 6.890837 30 C 5.071104 8.820041 10.876354 2.595985 7.953032 31 C 6.475041 9.979738 12.061815 1.158054 9.283239 32 H 3.328725 4.933639 5.913541 10.941378 2.140798 33 H 3.036093 2.721163 4.204821 9.491019 2.159728 34 H 3.997856 3.302551 3.914442 11.069112 2.200615 35 H 2.752180 5.337381 7.093703 9.272757 2.809998 36 H 4.032607 5.492253 6.787098 11.025750 2.769231 37 H 3.215108 6.409206 7.848720 10.085229 3.494362 38 H 3.798611 2.054951 4.152478 9.742906 1.936758 39 H 5.212531 3.575636 4.906675 11.446101 2.725144 40 H 7.583320 5.776817 5.185205 15.052509 4.715148 41 H 7.523223 5.201949 5.603920 13.908990 4.717967 42 H 6.402017 3.226326 2.155210 13.075804 3.916645 43 H 3.358726 7.324269 8.676913 7.724880 5.770724 44 H 7.266059 2.101914 2.151016 12.363429 4.910840 45 H 4.092520 8.464619 10.136544 5.635981 7.100455 46 H 2.469934 5.935531 8.095195 5.651433 4.806784 47 H 5.842847 9.923499 11.779810 3.488965 8.902726 48 H 4.861746 7.896857 10.098101 3.487766 7.225417 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507546 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840426 4.494162 17 C 3.548721 3.660775 1.395492 3.583427 4.888811 18 C 3.670999 4.425503 5.880543 4.269908 2.216366 19 C 4.441280 4.372692 2.449614 4.853833 5.829521 20 C 4.723228 4.816231 2.436807 4.643013 6.145020 21 C 4.797926 2.527923 3.431175 6.002908 5.394147 22 C 3.914102 4.506454 6.162372 4.777037 2.434717 23 C 5.056885 5.074130 2.788933 5.161705 6.512798 24 C 4.940130 5.573240 7.019835 5.312441 3.585361 25 C 5.598244 3.473894 4.010404 6.515988 6.180261 26 C 6.159324 6.718557 8.317246 6.569401 4.720260 27 C 5.225437 5.825497 7.025058 5.364880 4.127873 28 C 7.354485 7.858225 9.422655 7.643687 5.971464 29 C 6.588828 7.107264 8.299317 6.631936 5.513515 30 C 7.537652 8.026591 9.413858 7.669591 6.301485 31 C 8.921571 9.364591 10.722449 8.981600 7.721615 32 H 1.094993 2.806387 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189940 2.642583 34 H 2.721695 1.089874 2.897556 4.203640 3.033780 35 H 2.160619 4.172502 3.509746 1.090490 2.738070 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722373 38 H 3.227567 2.450111 2.685731 3.766533 3.750311 39 H 3.735348 3.917146 2.133605 3.577870 4.908517 40 H 5.159343 5.044444 3.426075 5.645401 6.479984 41 H 5.604231 5.735565 3.423560 5.339518 6.999165 42 H 4.942067 2.860788 3.752209 6.229835 5.529021 43 H 4.948850 5.364157 7.159071 5.825738 3.494277 44 H 6.457698 4.456991 4.797614 7.243170 7.037810 45 H 6.334156 6.888506 8.583724 6.863452 4.839117 46 H 4.581201 5.216573 6.173967 4.623371 3.728222 47 H 8.291625 8.766171 10.410437 8.612433 6.866410 48 H 7.060606 7.544479 8.550623 6.972569 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402347 4.185102 6.870475 4.129381 4.804880 22 C 6.652447 7.247171 1.368380 8.008085 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745840 1.475048 9.258362 9.116999 25 C 4.534499 4.153209 7.384880 5.130985 4.785569 26 C 9.126028 9.106638 2.508039 10.487488 10.473716 27 C 8.099626 7.516347 2.484433 9.395696 8.888629 28 C 10.322061 10.101082 3.778905 11.674917 11.479505 29 C 9.423139 8.687900 3.763851 10.700845 10.047466 30 C 10.454449 9.913561 4.266655 11.771165 11.286219 31 C 11.808454 11.139270 5.704570 13.109711 12.500543 32 H 2.766012 3.846960 4.314984 3.986055 4.811902 33 H 4.123140 4.470985 3.660372 5.449164 5.722577 34 H 2.941984 4.210032 4.681553 4.229804 5.209820 35 H 4.550998 3.774214 4.071747 5.567069 4.933129 36 H 3.380581 2.959062 5.335418 4.155640 3.803337 37 H 4.574048 4.589827 4.289923 5.531754 5.540668 38 H 3.962583 2.851110 4.918156 5.012434 4.165157 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335826 4.693594 7.095686 3.997774 5.204831 43 H 7.568034 8.282262 2.213721 8.915176 9.545096 44 H 5.408740 4.672480 8.125412 5.877647 5.188094 45 H 9.249418 9.498268 2.735432 10.614261 10.840253 46 H 7.331024 6.551321 2.673530 8.582151 7.912586 47 H 11.258040 11.134459 4.655150 12.619847 12.511577 48 H 9.762347 8.771806 4.633909 10.984350 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838247 0.000000 23 C 4.756484 8.826323 0.000000 24 C 7.935193 2.536642 9.768461 0.000000 25 C 2.091578 7.702571 5.217704 8.163429 0.000000 26 C 9.018974 3.022463 11.072259 1.401382 9.328808 27 C 8.101137 3.766792 9.714267 1.400870 7.981324 28 C 10.095419 4.404270 12.175058 2.421977 10.203116 29 C 9.282031 4.948105 10.949105 2.422059 8.982876 30 C 10.213345 5.202951 12.118632 2.791746 10.045093 31 C 11.475750 6.616685 13.395648 4.229676 11.164130 32 H 4.769702 4.230427 4.838899 5.697232 5.924829 33 H 3.245652 3.817523 6.102002 4.693272 3.888716 34 H 2.642699 4.445465 5.187965 5.972847 4.134719 35 H 6.321393 4.870231 5.693604 4.863813 6.510944 36 H 5.984400 5.798426 4.302187 6.375506 6.461834 37 H 6.875089 4.677661 5.930526 5.330735 7.535809 38 H 3.770804 5.622409 5.056711 5.623466 3.250875 39 H 4.680246 7.217223 3.372224 7.354259 4.237608 40 H 4.581646 8.524825 2.163075 9.987068 5.829759 41 H 5.641573 9.388891 2.141564 9.781128 5.299656 42 H 1.081186 6.862538 4.882252 8.274467 3.152496 43 H 7.558058 1.079927 9.796977 2.941673 8.488655 44 H 3.135930 8.551843 5.751152 8.775402 1.080509 45 H 9.163403 2.726812 11.317342 2.162018 9.695137 46 H 7.455864 4.031225 8.803507 2.146726 7.219680 47 H 10.969799 5.068017 13.169677 3.406306 11.139817 48 H 9.611296 5.890361 11.100868 3.406729 9.087181 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437930 32 H 6.805463 6.152686 8.075677 7.531707 8.391816 33 H 5.793287 4.972712 6.892862 6.217070 7.073955 34 H 7.003631 6.440615 8.236091 7.761925 8.569100 35 H 6.184222 4.662861 7.124708 5.846239 6.978724 36 H 7.651219 6.349735 8.708946 7.585319 8.679104 37 H 6.461383 5.534617 7.555039 6.775373 7.690683 38 H 6.962330 5.267847 7.825240 6.357875 7.561298 39 H 8.745058 6.945647 9.631574 8.025271 9.311010 40 H 11.157984 10.231107 12.393777 11.563092 12.578298 41 H 11.162393 9.422327 12.094469 10.502113 11.793588 42 H 9.288491 8.601737 10.444537 9.837309 10.692753 43 H 2.915981 4.304281 4.246654 5.302434 5.276818 44 H 9.947504 8.449307 10.721004 9.341923 10.443058 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399616 3.328943 0.000000 34 H 9.947811 2.561956 1.782522 0.000000 35 H 8.227304 3.061646 4.270108 4.699878 0.000000 36 H 9.963697 2.502274 4.748161 4.521658 1.777465 37 H 9.003282 2.488042 4.909278 4.831444 1.774747 38 H 8.741815 4.038729 2.568321 3.507204 3.450932 39 H 10.468002 4.301449 4.513823 4.670691 3.444670 40 H 13.943337 4.520775 6.127508 4.696195 6.453138 41 H 12.943786 5.786140 6.577152 6.217229 5.484371 42 H 12.001846 4.678403 3.636344 2.534594 6.707238 43 H 6.618867 5.166485 4.632384 5.207304 5.932831 44 H 11.473998 6.864975 4.778355 5.186518 7.124871 45 H 4.587330 6.825707 5.997523 7.007506 6.639634 46 H 4.600625 5.592881 4.469324 5.940838 3.822496 47 H 2.674411 8.950984 7.787437 9.076077 8.139423 48 H 2.673186 8.068172 6.702841 8.301851 6.074606 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964130 4.801384 0.000000 39 H 3.096285 4.633119 2.389499 0.000000 40 H 4.974709 6.200472 5.988231 4.955803 0.000000 41 H 4.460772 6.230383 4.724364 2.501723 4.297704 42 H 6.205028 6.991426 4.582135 5.346075 4.212816 43 H 6.842648 5.654768 6.600751 8.272181 9.365795 44 H 7.148664 8.296915 3.767894 4.598410 6.605083 45 H 7.950899 6.661116 7.482268 9.248850 11.196945 46 H 5.533748 4.945368 4.346696 5.923813 9.469186 47 H 9.689188 8.460542 8.859449 10.691156 13.301590 48 H 7.840858 7.199112 6.450485 8.003916 11.903143 41 42 43 44 45 41 H 0.000000 42 H 6.127693 0.000000 43 H 10.431288 7.513837 0.000000 44 H 5.502431 4.168940 9.341238 0.000000 45 H 11.600561 9.311184 2.266884 10.393138 0.000000 46 H 8.400480 8.023793 4.774191 7.656036 4.295453 47 H 13.147588 11.272131 4.702551 11.668210 2.461196 48 H 10.446480 10.257053 6.322319 9.331745 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617343 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304914762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000883 -0.000003351 -0.000001953 2 9 0.000000549 -0.000002437 -0.000000008 3 9 -0.000000323 0.000001275 0.000000662 4 8 -0.000000314 0.000001440 0.000000632 5 7 0.000000152 -0.000001115 0.000002880 6 7 0.000000435 -0.000000236 -0.000001606 7 7 -0.000000270 0.000000189 0.000004160 8 7 -0.000000040 -0.000001026 0.000005385 9 7 -0.000000548 0.000002744 -0.000001124 10 6 -0.000000101 0.000000030 0.000000294 11 6 0.000000099 -0.000000413 -0.000001677 12 6 0.000000121 -0.000001256 0.000001475 13 6 -0.000000136 0.000000310 0.000000293 14 6 -0.000000044 0.000000977 -0.000002722 15 6 0.000000240 -0.000000957 -0.000001556 16 6 0.000000119 -0.000000854 -0.000000003 17 6 -0.000000377 0.000001902 0.000000765 18 6 0.000000266 -0.000001222 -0.000001523 19 6 0.000000114 -0.000000596 0.000000251 20 6 -0.000000514 0.000002247 0.000000776 21 6 0.000000216 -0.000002075 0.000003868 22 6 0.000000693 -0.000002590 -0.000002082 23 6 -0.000000213 0.000000991 0.000000634 24 6 0.000000099 -0.000000360 -0.000001611 25 6 -0.000000390 -0.000000132 0.000005239 26 6 0.000000403 -0.000001092 -0.000002079 27 6 -0.000000182 0.000001338 -0.000001123 28 6 0.000000141 -0.000000386 -0.000001895 29 6 -0.000000421 0.000002113 -0.000000931 30 6 -0.000000206 0.000001271 -0.000001333 31 6 -0.000000272 0.000002110 -0.000001312 32 1 0.000000403 -0.000001445 -0.000001854 33 1 0.000000223 -0.000001450 0.000001597 34 1 0.000000468 -0.000002617 0.000001070 35 1 -0.000000255 0.000002025 -0.000002397 36 1 -0.000000150 0.000001490 -0.000002680 37 1 0.000000106 0.000000659 -0.000004017 38 1 -0.000000451 0.000001556 0.000001890 39 1 -0.000000672 0.000002903 0.000000855 40 1 0.000000335 -0.000001592 0.000000100 41 1 -0.000000794 0.000003481 0.000001004 42 1 0.000000392 -0.000003150 0.000003536 43 1 0.000000844 -0.000003727 -0.000002127 44 1 -0.000000617 0.000001060 0.000006234 45 1 0.000000659 -0.000002405 -0.000002423 46 1 -0.000000338 0.000001980 -0.000000764 47 1 0.000000338 -0.000001016 -0.000002229 48 1 -0.000000672 0.000003409 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000045 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 2.27D-12 DEPred=-4.67D-11 R=-4.87D-02 Trust test=-4.87D-02 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.42913620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71729 A1 1.56117 -0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 -0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 -0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 -0.00000 0.00000 0.00000 0.00000 2.10960 A59 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-0.00000 2.09389 A78 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 -0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 0.00000 0.00001 0.00001 0.00622 D2 -3.13846 -0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00611 -0.00000 0.00000 -0.00001 -0.00001 -0.00612 D4 3.12663 -0.00000 0.00000 -0.00001 -0.00001 3.12662 D5 -2.90048 -0.00000 0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 -0.00000 -0.00000 -0.82161 D7 1.30043 0.00000 0.00000 -0.00000 -0.00000 1.30042 D8 3.02896 -0.00000 0.00000 0.00001 0.00001 3.02897 D9 0.01399 -0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01983 0.00000 0.00000 0.00001 0.00001 -1.01982 D11 1.05757 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-0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.502935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550208 2.613115 2 9 0 -3.555641 -0.925038 1.740166 3 9 0 -6.938567 -0.986919 -1.491865 4 8 0 -0.783427 0.307268 -1.221408 5 7 0 -2.204357 2.004705 0.784760 6 7 0 1.569344 -1.036722 0.238611 7 7 0 -1.995110 2.742729 -0.324974 8 7 0 -3.830415 3.466192 0.764824 9 7 0 8.697225 0.779573 -1.731501 10 6 0 -1.506737 -0.179293 -0.116404 11 6 0 -0.867493 -1.537580 0.291270 12 6 0 -1.388222 0.834179 1.047335 13 6 0 -2.976246 -0.397458 -0.489805 14 6 0 -0.783595 -2.491042 -0.903341 15 6 0 0.498882 -1.349168 0.899724 16 6 0 -3.934664 -0.764740 0.452953 17 6 0 -3.420154 -0.237158 -1.803064 18 6 0 2.669324 -0.932460 1.066505 19 6 0 -5.270034 -0.968941 0.152497 20 6 0 -4.751856 -0.433016 -2.158329 21 6 0 -3.307293 2.438490 1.413050 22 6 0 2.416521 -1.173429 2.389565 23 6 0 -5.651663 -0.795644 -1.169319 24 6 0 3.974133 -0.574148 0.479263 25 6 0 -2.994019 3.608053 -0.292436 26 6 0 5.158288 -0.666334 1.223003 27 6 0 4.034617 -0.132222 -0.848698 28 6 0 6.375597 -0.317017 0.660439 29 6 0 5.247465 0.218105 -1.422665 30 6 0 6.421307 0.127366 -0.666624 31 6 0 7.681997 0.488620 -1.256371 32 1 0 -1.519271 -1.969127 1.058056 33 1 0 -0.343973 1.144552 1.132531 34 1 0 -1.719496 0.407381 1.993869 35 1 0 -0.125530 -2.073288 -1.665969 36 1 0 -1.773746 -2.651119 -1.336000 37 1 0 -0.383476 -3.455183 -0.582660 38 1 0 -1.026875 1.242008 -1.341420 39 1 0 -2.694948 0.040070 -2.559034 40 1 0 -5.980308 -1.249785 0.919854 41 1 0 -5.093314 -0.309594 -3.178870 42 1 0 -3.675417 1.985402 2.323082 43 1 0 3.095860 -1.143118 3.228506 44 1 0 -3.115513 4.364831 -1.054031 45 1 0 5.135508 -1.024650 2.246344 46 1 0 3.117821 -0.065021 -1.422303 47 1 0 7.289746 -0.391560 1.238402 48 1 0 5.291165 0.562273 -2.449862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445422 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531035 4.239654 6.295539 0.000000 5 N 4.975622 3.364842 6.045294 2.987481 0.000000 6 N 2.561241 5.341593 8.682257 3.077904 4.877435 7 N 5.885761 4.489162 6.301562 2.864130 1.349064 8 N 7.045246 4.506628 5.880770 4.817473 2.186414 9 N 9.345175 12.848770 15.737087 9.506105 11.255088 10 C 3.802558 2.863738 5.661177 1.407464 2.463457 11 C 2.834410 3.114586 6.351436 2.387200 3.818183 12 C 3.569865 2.876207 6.369479 2.406367 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953182 4.138204 6.363366 2.816329 5.007993 15 C 1.744521 4.162378 7.820906 2.981157 4.309197 16 C 5.225503 1.351396 3.585403 3.725988 3.282360 17 C 6.219731 3.611926 3.610847 2.754460 3.633310 18 C 2.534987 6.261315 9.942826 4.323536 5.697288 19 C 6.536946 2.337041 2.342702 4.862712 4.317488 20 C 7.373947 4.107466 2.352166 4.144185 4.592821 21 C 5.820464 3.388511 5.775648 4.225207 1.341412 22 C 1.715253 6.012498 10.130052 5.046906 5.833391 23 C 7.480778 3.588196 1.340426 4.991879 4.852247 24 C 3.981016 7.642676 11.096970 5.128699 6.702056 25 C 7.009190 4.999580 6.173480 4.079814 2.086778 26 C 4.698378 8.733095 12.401902 6.498232 7.844428 27 C 4.972926 8.058709 11.025195 4.852382 6.794074 28 C 6.073654 10.008246 13.503634 7.428506 8.889402 29 C 6.290333 9.423638 12.245662 6.034907 7.974604 30 C 6.755898 10.316961 13.431638 7.228302 8.946117 31 C 8.189581 11.715894 14.696719 8.467438 10.208071 32 H 2.789337 2.387927 6.069234 3.304451 4.041705 33 H 3.266277 3.868751 7.410755 2.536767 2.078903 34 H 3.217827 2.282792 6.429084 3.350262 2.061184 35 H 4.400578 4.968489 6.901302 2.509484 5.192073 36 H 4.818514 3.951874 5.428557 3.121846 5.134175 37 H 3.891690 4.675445 7.063158 3.837187 5.915727 38 H 5.159572 4.537281 6.319719 0.973349 2.547315 39 H 6.419040 4.489470 4.494647 2.348308 3.909147 40 H 6.954450 2.580191 2.608400 5.832409 4.986759 41 H 8.326223 5.190388 2.590311 4.773605 5.423321 42 H 5.678141 2.970657 5.834095 4.872694 2.128573 43 H 2.451379 6.819470 11.090357 6.078998 6.631212 44 H 7.964986 5.998663 6.591560 4.682996 3.127547 45 H 4.424013 8.706447 12.639578 6.988068 8.073837 46 H 4.904933 7.434778 10.098795 3.924117 6.122130 47 H 6.774503 10.870087 14.500128 8.468480 9.802340 48 H 7.116490 9.901232 12.364630 6.202805 8.290129 6 7 8 9 10 6 N 0.000000 7 N 5.225630 0.000000 8 N 7.050569 2.253753 0.000000 9 N 7.614917 10.961675 13.053403 0.000000 10 C 3.213020 2.969887 4.411984 10.375394 0.000000 11 C 2.488334 4.469041 5.834458 10.047120 1.555562 12 C 3.591866 2.427778 3.601612 10.461413 1.547727 13 C 4.647756 3.294022 4.151083 11.798184 1.531823 14 C 2.992561 5.403207 6.895979 10.063236 2.546839 15 C 1.296372 4.946059 6.476781 8.869481 2.534488 16 C 5.514891 4.082816 4.243691 12.912063 2.561590 17 C 5.450030 3.618733 4.525170 12.160170 2.551339 18 C 1.380664 6.099195 7.854028 6.862615 4.405227 19 C 6.840256 4.972887 4.702962 14.201798 3.854640 20 C 6.787293 4.587614 4.959607 13.510379 3.842477 21 C 6.102294 2.198889 1.322885 12.519931 3.526191 22 C 2.315815 6.493651 7.949218 7.761742 4.760267 23 C 7.360933 5.157847 5.022061 14.446036 4.320756 24 C 2.460670 6.876069 8.793000 5.387730 5.527266 25 C 6.533010 1.321992 1.355537 12.114305 4.072712 26 C 3.739884 8.073973 9.903761 4.831544 6.815701 27 C 2.842170 6.700540 8.798339 4.832249 5.589729 28 C 4.878112 8.966706 10.885139 3.509109 7.921720 29 C 4.226464 7.748131 9.886510 3.508771 6.890826 30 C 5.071104 8.820029 10.876332 2.595985 7.953029 31 C 6.475042 9.979724 12.061790 1.158054 9.283236 32 H 3.328725 4.933638 5.913549 10.941379 2.140798 33 H 3.036088 2.721166 4.204818 9.491004 2.159728 34 H 3.997853 3.302551 3.914442 11.069100 2.200615 35 H 2.752180 5.337379 7.093712 9.272762 2.810000 36 H 4.032608 5.492247 6.787109 11.025756 2.769230 37 H 3.215113 6.409203 7.848728 10.085243 3.494362 38 H 3.798613 2.054947 4.152480 9.742902 1.936758 39 H 5.212532 3.575635 4.906692 11.446103 2.725144 40 H 7.583320 5.776814 5.185221 15.052507 4.715148 41 H 7.523224 5.201949 5.603945 13.908994 4.717967 42 H 6.402013 3.226326 2.155210 13.075777 3.916653 43 H 3.358726 7.324274 8.676908 7.724875 5.770726 44 H 7.266057 2.101914 2.151016 12.363407 4.910842 45 H 4.092513 8.464664 10.136584 5.635982 7.100467 46 H 2.469943 5.935457 8.095120 5.651433 4.806763 47 H 5.842843 9.923531 11.779835 3.488965 8.902734 48 H 4.861751 7.896792 10.098028 3.487766 7.225401 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889629 3.861743 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840429 4.494163 17 C 3.548719 3.660776 1.395492 3.583426 4.888811 18 C 3.670999 4.425502 5.880543 4.269908 2.216366 19 C 4.441281 4.372692 2.449614 4.853836 5.829521 20 C 4.723227 4.816232 2.436806 4.643012 6.145020 21 C 4.797932 2.527923 3.431188 6.002917 5.394147 22 C 3.914102 4.506456 6.162373 4.777036 2.434717 23 C 5.056884 5.074131 2.788933 5.161706 6.512798 24 C 4.940130 5.573235 7.019835 5.312443 3.585360 25 C 5.598246 3.473894 4.010410 6.515991 6.180262 26 C 6.159321 6.718571 8.317250 6.569389 4.720258 27 C 5.225441 5.825466 7.025052 5.364903 4.127875 28 C 7.354482 7.858233 9.422659 7.643678 5.971462 29 C 6.588832 7.107235 8.299311 6.631957 5.513517 30 C 7.537653 8.026580 9.413857 7.669597 6.301485 31 C 8.921572 9.364579 10.722448 8.981607 7.721615 32 H 1.094993 2.806388 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189938 2.642582 34 H 2.721696 1.089874 2.897555 4.203641 3.033780 35 H 2.160619 4.172502 3.509750 1.090490 2.738069 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685730 3.766532 3.750314 39 H 3.735345 3.917146 2.133604 3.577865 4.908517 40 H 5.159344 5.044444 3.426075 5.645404 6.479984 41 H 5.604229 5.735567 3.423560 5.339516 6.999164 42 H 4.942075 2.860788 3.752226 6.229847 5.529022 43 H 4.948850 5.364159 7.159072 5.825738 3.494277 44 H 6.457699 4.456991 4.797619 7.243172 7.037811 45 H 6.334148 6.888536 8.583731 6.863425 4.839111 46 H 4.581210 5.216521 6.173955 4.623413 3.728227 47 H 8.291620 8.766190 10.410443 8.612417 6.866407 48 H 7.060613 7.544437 8.550613 6.972601 6.151366 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767541 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402361 4.185118 6.870470 4.129398 4.804899 22 C 6.652447 7.247172 1.368380 8.008084 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745841 1.475048 9.258361 9.117000 25 C 4.534505 4.153219 7.384879 5.130992 4.785581 26 C 9.126031 9.106642 2.508038 10.487490 10.473719 27 C 8.099618 7.516344 2.484433 9.395691 8.888628 28 C 10.322063 10.101086 3.778904 11.674918 11.479508 29 C 9.423132 8.687898 3.763851 10.700841 10.047466 30 C 10.454447 9.913562 4.266655 11.771164 11.286221 31 C 11.808451 11.139271 5.704569 13.109710 12.500545 32 H 2.766012 3.846957 4.314983 3.986054 4.811899 33 H 4.123140 4.470986 3.660369 5.449164 5.722579 34 H 2.941983 4.210032 4.681551 4.229803 5.209820 35 H 4.551003 3.774217 4.071745 5.567074 4.933132 36 H 3.380585 2.959057 5.335418 4.155644 3.803333 37 H 4.574049 4.589824 4.289926 5.531754 5.540665 38 H 3.962581 2.851110 4.918161 5.012433 4.165156 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335847 4.693614 7.095678 3.997798 5.204855 43 H 7.568033 8.282263 2.213720 8.915175 9.545096 44 H 5.408743 4.672489 8.125411 5.877652 5.188104 45 H 9.249423 9.498273 2.735431 10.614264 10.840256 46 H 7.331012 6.551314 2.673530 8.582143 7.912583 47 H 11.258045 11.134465 4.655150 12.619851 12.511582 48 H 9.762337 8.771801 4.633909 10.984344 10.096428 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756503 8.826323 0.000000 24 C 7.935182 2.536641 9.768461 0.000000 25 C 2.091578 7.702574 5.217714 8.163422 0.000000 26 C 9.018986 3.022465 11.072261 1.401382 9.328829 27 C 8.101093 3.766788 9.714265 1.400870 7.981278 28 C 10.095425 4.404271 12.175060 2.421976 10.203129 29 C 9.281986 4.948101 10.949103 2.422059 8.982829 30 C 10.213325 5.202948 12.118633 2.791745 10.045076 31 C 11.475726 6.616683 13.395649 4.229676 11.164109 32 H 4.769710 4.230427 4.838897 5.697232 5.924833 33 H 3.245648 3.817525 6.102003 4.693264 3.888716 34 H 2.642698 4.445466 5.187964 5.972842 4.134718 35 H 6.321401 4.870228 5.693609 4.863813 6.510948 36 H 5.984410 5.798426 4.302188 6.375508 6.461836 37 H 6.875096 4.677661 5.930524 5.330741 7.535812 38 H 3.770806 5.622416 5.056710 5.623468 3.250875 39 H 4.680260 7.217224 3.372224 7.354261 4.237618 40 H 4.581662 8.524824 2.163075 9.987067 5.829765 41 H 5.641592 9.388892 2.141564 9.781131 5.299669 42 H 1.081186 6.862532 4.882277 8.274453 3.152496 43 H 7.558053 1.079927 9.796977 2.941670 8.488656 44 H 3.135930 8.551846 5.751161 8.775396 1.080509 45 H 9.163439 2.726818 11.317344 2.162018 9.695182 46 H 7.455795 4.031219 8.803503 2.146726 7.219602 47 H 10.969819 5.068019 13.169681 3.406306 11.139847 48 H 9.611231 5.890356 11.100866 3.406729 9.087108 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437931 32 H 6.805459 6.152691 8.075674 7.531711 8.391817 33 H 5.793304 4.972672 6.892871 6.217033 7.073941 34 H 7.003642 6.440588 8.236098 7.761898 8.569090 35 H 6.184207 4.662885 7.124697 5.846260 6.978728 36 H 7.651207 6.349754 8.708937 7.585338 8.679109 37 H 6.461366 5.534654 7.555028 6.775408 7.690695 38 H 6.962347 5.267826 7.825254 6.357855 7.561296 39 H 8.745063 6.945645 9.631578 8.025270 9.311012 40 H 11.157986 10.231102 12.393778 11.563087 12.578296 41 H 11.162396 9.422329 12.094472 10.502115 11.793592 42 H 9.288499 8.601694 10.444539 9.837265 10.692730 43 H 2.915986 4.304273 4.246655 5.302426 5.276814 44 H 9.947526 8.449260 10.721020 9.341874 10.443042 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399601 3.328944 0.000000 34 H 9.947800 2.561958 1.782522 0.000000 35 H 8.227309 3.061646 4.270106 4.699878 0.000000 36 H 9.963703 2.502275 4.748159 4.521659 1.777465 37 H 9.003295 2.488040 4.909277 4.831445 1.774747 38 H 8.741812 4.038729 2.568323 3.507204 3.450933 39 H 10.468004 4.301445 4.513824 4.670691 3.444670 40 H 13.943335 4.520775 6.127508 4.696194 6.453143 41 H 12.943790 5.786137 6.577154 6.217229 5.484374 42 H 12.001820 4.678414 3.636339 2.534593 6.707249 43 H 6.618863 5.166486 4.632385 5.207305 5.932828 44 H 11.473978 6.864978 4.778355 5.186517 7.124874 45 H 4.587331 6.825698 5.997560 7.007534 6.639605 46 H 4.600625 5.592890 4.469257 5.940793 3.822543 47 H 2.674411 8.950979 7.787459 9.076094 8.139404 48 H 2.673186 8.068179 6.702788 8.301813 6.074640 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801384 0.000000 39 H 3.096276 4.633115 2.389499 0.000000 40 H 4.974715 6.200473 5.988230 4.955803 0.000000 41 H 4.460767 6.230378 4.724364 2.501723 4.297704 42 H 6.205044 6.991437 4.582138 5.346091 4.212839 43 H 6.842649 5.654769 6.600757 8.272182 9.365793 44 H 7.148664 8.296917 3.767893 4.598420 6.605088 45 H 7.950873 6.661077 7.482296 9.248856 11.196948 46 H 5.533785 4.945430 4.346651 5.923807 9.469177 47 H 9.689171 8.460520 8.859471 10.691162 13.301593 48 H 7.840889 7.199163 6.450450 8.003912 11.903136 41 42 43 44 45 41 H 0.000000 42 H 6.127717 0.000000 43 H 10.431289 7.513829 0.000000 44 H 5.502443 4.168940 9.341240 0.000000 45 H 11.600563 9.311214 2.266901 10.393186 0.000000 46 H 8.400481 8.023729 4.774180 7.655956 4.295453 47 H 13.147592 11.272146 4.702556 11.668244 2.461197 48 H 10.446482 10.256992 6.322308 9.331667 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300595897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000622 -0.000002688 -0.000002015 2 9 0.000000562 -0.000002403 -0.000000198 3 9 -0.000000334 0.000001275 0.000000654 4 8 -0.000000243 0.000001372 0.000000644 5 7 -0.000000001 -0.000001165 0.000003336 6 7 -0.000000252 0.000000046 -0.000001419 7 7 -0.000000117 0.000000587 0.000004057 8 7 0.000000192 -0.000001168 0.000005589 9 7 -0.000000600 0.000002760 -0.000001074 10 6 -0.000000006 -0.000000045 0.000000246 11 6 0.000000278 -0.000000329 -0.000001462 12 6 0.000000281 -0.000001658 0.000001524 13 6 -0.000000064 0.000000342 0.000000482 14 6 -0.000000038 0.000001053 -0.000002722 15 6 0.000000541 -0.000001467 -0.000001855 16 6 0.000000207 -0.000000877 0.000000305 17 6 -0.000000464 0.000001912 0.000000603 18 6 0.000000416 -0.000000931 -0.000001844 19 6 0.000000069 -0.000000611 0.000000229 20 6 -0.000000583 0.000002255 0.000000738 21 6 -0.000000063 -0.000002063 0.000003786 22 6 0.000000704 -0.000003198 -0.000001886 23 6 -0.000000200 0.000001001 0.000000578 24 6 0.000000218 -0.000000254 -0.000001590 25 6 -0.000000585 -0.000000145 0.000004913 26 6 0.000000335 -0.000001124 -0.000002043 27 6 -0.000000165 0.000001307 -0.000001114 28 6 0.000000122 -0.000000345 -0.000001858 29 6 -0.000000406 0.000002081 -0.000001005 30 6 -0.000000239 0.000001306 -0.000001355 31 6 -0.000000195 0.000002068 -0.000001383 32 1 0.000000359 -0.000001404 -0.000001874 33 1 0.000000198 -0.000001444 0.000001573 34 1 0.000000475 -0.000002566 0.000001038 35 1 -0.000000284 0.000001983 -0.000002412 36 1 -0.000000146 0.000001457 -0.000002704 37 1 0.000000107 0.000000657 -0.000004041 38 1 -0.000000442 0.000001524 0.000001873 39 1 -0.000000662 0.000002921 0.000000819 40 1 0.000000327 -0.000001601 0.000000113 41 1 -0.000000770 0.000003488 0.000001030 42 1 0.000000478 -0.000003120 0.000003399 43 1 0.000000959 -0.000003792 -0.000001996 44 1 -0.000000598 0.000001038 0.000006282 45 1 0.000000664 -0.000002347 -0.000002425 46 1 -0.000000351 0.000001931 -0.000000790 47 1 0.000000363 -0.000000969 -0.000002184 48 1 -0.000000669 0.000003351 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001717 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 0.000000072 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 3.96D-11 DEPred=-1.50D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.00446487D-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: 0.35206 0.64794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.737074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550209 2.613113 2 9 0 -3.555639 -0.925045 1.740163 3 9 0 -6.938567 -0.986910 -1.491867 4 8 0 -0.783426 0.307273 -1.221405 5 7 0 -2.204357 2.004703 0.784769 6 7 0 1.569344 -1.036720 0.238610 7 7 0 -1.995106 2.742734 -0.324960 8 7 0 -3.830422 3.466182 0.764830 9 7 0 8.697227 0.779567 -1.731503 10 6 0 -1.506737 -0.179292 -0.116403 11 6 0 -0.867492 -1.537580 0.291266 12 6 0 -1.388222 0.834176 1.047339 13 6 0 -2.976245 -0.397456 -0.489805 14 6 0 -0.783594 -2.491039 -0.903347 15 6 0 0.498883 -1.349169 0.899721 16 6 0 -3.934664 -0.764741 0.452952 17 6 0 -3.420153 -0.237148 -1.803063 18 6 0 2.669324 -0.932461 1.066503 19 6 0 -5.270033 -0.968941 0.152495 20 6 0 -4.751856 -0.433005 -2.158328 21 6 0 -3.307300 2.438479 1.413053 22 6 0 2.416521 -1.173433 2.389563 23 6 0 -5.651663 -0.795637 -1.169319 24 6 0 3.974133 -0.574148 0.479262 25 6 0 -2.994021 3.608051 -0.292425 26 6 0 5.158284 -0.666302 1.223013 27 6 0 4.034622 -0.132256 -0.848710 28 6 0 6.375593 -0.316987 0.660448 29 6 0 5.247470 0.218070 -1.422677 30 6 0 6.421308 0.127363 -0.666626 31 6 0 7.681998 0.488615 -1.256374 32 1 0 -1.519271 -1.969129 1.058052 33 1 0 -0.343973 1.144549 1.132536 34 1 0 -1.719495 0.407375 1.993872 35 1 0 -0.125531 -2.073281 -1.665974 36 1 0 -1.773745 -2.651116 -1.336006 37 1 0 -0.383474 -3.455180 -0.582670 38 1 0 -1.026873 1.242014 -1.341414 39 1 0 -2.694949 0.040083 -2.559032 40 1 0 -5.980307 -1.249788 0.919851 41 1 0 -5.093314 -0.309577 -3.178869 42 1 0 -3.675427 1.985385 2.323081 43 1 0 3.095859 -1.143127 3.228504 44 1 0 -3.115513 4.364833 -1.054017 45 1 0 5.135501 -1.024589 2.246364 46 1 0 3.117829 -0.065079 -1.422323 47 1 0 7.289739 -0.391505 1.238420 48 1 0 5.291174 0.562211 -2.449883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531032 4.239654 6.295540 0.000000 5 N 4.975615 3.364843 6.045292 2.987482 0.000000 6 N 2.561240 5.341591 8.682257 3.077903 4.877434 7 N 5.885754 4.489165 6.301565 2.864132 1.349064 8 N 7.045240 4.506624 5.880755 4.817470 2.186414 9 N 9.345175 12.848770 15.737087 9.506105 11.255093 10 C 3.802555 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351437 2.387200 3.818183 12 C 3.569860 2.876207 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826785 14 C 3.953183 4.138202 6.363368 2.816329 5.007993 15 C 1.744521 4.162376 7.820907 2.981156 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261313 9.942826 4.323534 5.697286 19 C 6.536943 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144186 4.592819 21 C 5.820459 3.388505 5.775634 4.225204 1.341412 22 C 1.715252 6.012496 10.130052 5.046904 5.833389 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642675 11.096970 5.128698 6.702056 25 C 7.009184 4.999580 6.173473 4.079812 2.086778 26 C 4.698378 8.733090 12.401902 6.498226 7.844413 27 C 4.972927 8.058712 11.025197 4.852388 6.794093 28 C 6.073655 10.008242 13.503633 7.428501 8.889389 29 C 6.290334 9.423641 12.245663 6.034913 7.974623 30 C 6.755899 10.316961 13.431638 7.228301 8.946120 31 C 8.189582 11.715894 14.696719 8.467438 10.208075 32 H 2.789338 2.387925 6.069235 3.304451 4.041703 33 H 3.266271 3.868751 7.410754 2.536767 2.078903 34 H 3.217821 2.282792 6.429084 3.350262 2.061184 35 H 4.400580 4.968487 6.901302 2.509483 5.192072 36 H 4.818515 3.951871 5.428559 3.121847 5.134176 37 H 3.891693 4.675443 7.063160 3.837186 5.915727 38 H 5.159567 4.537282 6.319720 0.973349 2.547316 39 H 6.419040 4.489470 4.494647 2.348309 3.909145 40 H 6.954447 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423319 42 H 5.678137 2.970647 5.834076 4.872690 2.128573 43 H 2.451378 6.819468 11.090356 6.078997 6.631211 44 H 7.964980 5.998664 6.591555 4.682995 3.127547 45 H 4.424013 8.706439 12.639577 6.988060 8.073809 46 H 4.904935 7.434786 10.098798 3.924131 6.122166 47 H 6.774503 10.870080 14.500126 8.468472 9.802320 48 H 7.116491 9.901238 12.364632 6.202815 8.290159 6 7 8 9 10 6 N 0.000000 7 N 5.225628 0.000000 8 N 7.050568 2.253753 0.000000 9 N 7.614917 10.961677 13.053411 0.000000 10 C 3.213019 2.969889 4.411980 10.375395 0.000000 11 C 2.488334 4.469042 5.834453 10.047120 1.555562 12 C 3.591865 2.427778 3.601611 10.461415 1.547727 13 C 4.647756 3.294025 4.151075 11.798184 1.531822 14 C 2.992562 5.403209 6.895973 10.063234 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534488 16 C 5.514890 4.082819 4.243683 12.912063 2.561590 17 C 5.450030 3.618735 4.525157 12.160170 2.551339 18 C 1.380664 6.099191 7.854028 6.862615 4.405226 19 C 6.840255 4.972891 4.702951 14.201798 3.854640 20 C 6.787294 4.587616 4.959592 13.510379 3.842477 21 C 6.102293 2.198889 1.322884 12.519939 3.526186 22 C 2.315815 6.493647 7.949219 7.761744 4.760266 23 C 7.360933 5.157851 5.022047 14.446036 4.320756 24 C 2.460670 6.876067 8.793002 5.387730 5.527265 25 C 6.533009 1.321992 1.355537 12.114311 4.072710 26 C 3.739886 8.073954 9.903746 4.831544 6.815696 27 C 2.842167 6.700560 8.798362 4.832249 5.589735 28 C 4.878114 8.966690 10.885127 3.509109 7.921716 29 C 4.226462 7.748150 9.886533 3.508771 6.890831 30 C 5.071104 8.820030 10.876339 2.595985 7.953030 31 C 6.475042 9.979726 12.061798 1.158054 9.283236 32 H 3.328725 4.933639 5.913544 10.941379 2.140798 33 H 3.036087 2.721164 4.204820 9.491007 2.159728 34 H 3.997852 3.302551 3.914442 11.069103 2.200615 35 H 2.752181 5.337381 7.093707 9.272761 2.809999 36 H 4.032609 5.492252 6.787103 11.025754 2.769230 37 H 3.215112 6.409205 7.848723 10.085238 3.494362 38 H 3.798611 2.054949 4.152478 9.742902 1.936758 39 H 5.212533 3.575637 4.906680 11.446104 2.725144 40 H 7.583319 5.776817 5.185211 15.052507 4.715148 41 H 7.523225 5.201951 5.603929 13.908995 4.717967 42 H 6.402012 3.226326 2.155210 13.075787 3.916647 43 H 3.358726 7.324271 8.676911 7.724878 5.770725 44 H 7.266055 2.101914 2.151016 12.363412 4.910841 45 H 4.092518 8.464632 10.136555 5.635982 7.100459 46 H 2.469937 5.935497 8.095161 5.651433 4.806775 47 H 5.842845 9.923505 11.779813 3.488964 8.902728 48 H 4.861748 7.896825 10.098065 3.487766 7.225409 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840428 4.494162 17 C 3.548720 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425500 5.880543 4.269909 2.216366 19 C 4.441280 4.372692 2.449614 4.853835 5.829520 20 C 4.723228 4.816231 2.436807 4.643014 6.145021 21 C 4.797928 2.527923 3.431179 6.002911 5.394146 22 C 3.914102 4.506454 6.162372 4.777036 2.434717 23 C 5.056884 5.074130 2.788933 5.161707 6.512798 24 C 4.940130 5.573234 7.019834 5.312443 3.585360 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159323 6.718559 8.317247 6.569398 4.720259 27 C 5.225438 5.825481 7.025055 5.364891 4.127874 28 C 7.354484 7.858224 9.422656 7.643685 5.971464 29 C 6.588830 7.107248 8.299314 6.631946 5.513516 30 C 7.537653 8.026582 9.413857 7.669595 6.301485 31 C 8.921572 9.364582 10.722448 8.981605 7.721615 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189938 2.642581 34 H 2.721695 1.089874 2.897555 4.203640 3.033778 35 H 2.160619 4.172501 3.509749 1.090490 2.738070 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766533 3.750312 39 H 3.735347 3.917146 2.133604 3.577869 4.908518 40 H 5.159343 5.044444 3.426075 5.645403 6.479983 41 H 5.604231 5.735566 3.423560 5.339519 6.999165 42 H 4.942069 2.860788 3.752214 6.229839 5.529020 43 H 4.948850 5.364158 7.159071 5.825737 3.494277 44 H 6.457698 4.456991 4.797616 7.243171 7.037810 45 H 6.334154 6.888515 8.583726 6.863443 4.839115 46 H 4.581205 5.216549 6.173962 4.623389 3.728224 47 H 8.291623 8.766174 10.410439 8.612428 6.866409 48 H 7.060608 7.544458 8.550619 6.972583 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767541 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402352 4.185107 6.870470 4.129387 4.804885 22 C 6.652446 7.247172 1.368380 8.008083 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745841 1.475048 9.258361 9.117000 25 C 4.534502 4.153212 7.384877 5.130988 4.785573 26 C 9.126028 9.106640 2.508038 10.487488 10.473718 27 C 8.099622 7.516347 2.484433 9.395694 8.888630 28 C 10.322060 10.101085 3.778904 11.674916 11.479507 29 C 9.423135 8.687900 3.763851 10.700843 10.047468 30 C 10.454447 9.913563 4.266655 11.771164 11.286221 31 C 11.808451 11.139272 5.704569 13.109710 12.500545 32 H 2.766011 3.846958 4.314983 3.986054 4.811900 33 H 4.123140 4.470986 3.660367 5.449164 5.722578 34 H 2.941983 4.210032 4.681549 4.229803 5.209820 35 H 4.551002 3.774217 4.071747 5.567073 4.933133 36 H 3.380584 2.959061 5.335419 4.155644 3.803337 37 H 4.574048 4.589827 4.289926 5.531755 5.540668 38 H 3.962583 2.851111 4.918158 5.012434 4.165157 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335833 4.693600 7.095680 3.997781 5.204838 43 H 7.568032 8.282263 2.213721 8.915173 9.545096 44 H 5.408742 4.672484 8.125409 5.877650 5.188099 45 H 9.249418 9.498271 2.735432 10.614261 10.840255 46 H 7.331019 6.551320 2.673530 8.582147 7.912586 47 H 11.258041 11.134462 4.655150 12.619847 12.511580 48 H 9.762342 8.771805 4.633909 10.984347 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756489 8.826322 0.000000 24 C 7.935184 2.536641 9.768461 0.000000 25 C 2.091578 7.702572 5.217708 8.163422 0.000000 26 C 9.018974 3.022464 11.072260 1.401382 9.328811 27 C 8.101115 3.766791 9.714267 1.400870 7.981301 28 C 10.095416 4.404270 12.175059 2.421977 10.203115 29 C 9.282008 4.948104 10.949105 2.422059 8.982851 30 C 10.213331 5.202950 12.118633 2.791746 10.045080 31 C 11.475734 6.616684 13.395649 4.229676 11.164114 32 H 4.769705 4.230426 4.838898 5.697232 5.924830 33 H 3.245651 3.817523 6.102003 4.693264 3.888716 34 H 2.642699 4.445464 5.187964 5.972841 4.134719 35 H 6.321395 4.870230 5.693609 4.863814 6.510945 36 H 5.984404 5.798426 4.302189 6.375508 6.461834 37 H 6.875091 4.677660 5.930526 5.330740 7.535810 38 H 3.770804 5.622413 5.056711 5.623466 3.250874 39 H 4.680250 7.217225 3.372224 7.354262 4.237611 40 H 4.581651 8.524823 2.163075 9.987066 5.829762 41 H 5.641578 9.388892 2.141564 9.781131 5.299660 42 H 1.081186 6.862534 4.882259 8.274457 3.152496 43 H 7.558055 1.079927 9.796976 2.941672 8.488655 44 H 3.135930 8.551844 5.751156 8.775396 1.080509 45 H 9.163413 2.726815 11.317342 2.162018 9.695150 46 H 7.455833 4.031223 8.803506 2.146726 7.219645 47 H 10.969801 5.068017 13.169678 3.406306 11.139823 48 H 9.611264 5.890359 11.100868 3.406729 9.087145 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437931 32 H 6.805462 6.152688 8.075676 7.531709 8.391817 33 H 5.793289 4.972691 6.892860 6.217050 7.073944 34 H 7.003631 6.440600 8.236089 7.761910 8.569092 35 H 6.184217 4.662872 7.124706 5.846249 6.978727 36 H 7.651215 6.349744 8.708944 7.585328 8.679108 37 H 6.461379 5.534634 7.555038 6.775390 7.690691 38 H 6.962336 5.267837 7.825243 6.357865 7.561295 39 H 8.745062 6.945648 9.631577 8.025272 9.311013 40 H 11.157983 10.231104 12.393776 11.563089 12.578296 41 H 11.162396 9.422330 12.094472 10.502116 11.793592 42 H 9.288490 8.601716 10.444533 9.837286 10.692738 43 H 2.915983 4.304278 4.246655 5.302431 5.276817 44 H 9.947508 8.449284 10.721004 9.341898 10.443045 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399604 3.328943 0.000000 34 H 9.947802 2.561957 1.782522 0.000000 35 H 8.227308 3.061646 4.270106 4.699878 0.000000 36 H 9.963701 2.502274 4.748159 4.521659 1.777465 37 H 9.003291 2.488041 4.909277 4.831444 1.774747 38 H 8.741812 4.038729 2.568322 3.507204 3.450933 39 H 10.468005 4.301447 4.513824 4.670691 3.444672 40 H 13.943335 4.520774 6.127508 4.696194 6.453142 41 H 12.943790 5.786138 6.577153 6.217228 5.484375 42 H 12.001830 4.678407 3.636343 2.534593 6.707242 43 H 6.618866 5.166485 4.632384 5.207303 5.932829 44 H 11.473982 6.864976 4.778355 5.186518 7.124872 45 H 4.587331 6.825704 5.997534 7.007514 6.639624 46 H 4.600625 5.592885 4.469293 5.940817 3.822516 47 H 2.674411 8.950982 7.787440 9.076079 8.139417 48 H 2.673186 8.068175 6.702814 8.301831 6.074621 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964127 4.801384 0.000000 39 H 3.096281 4.633119 2.389500 0.000000 40 H 4.974714 6.200473 5.988231 4.955803 0.000000 41 H 4.460772 6.230382 4.724365 2.501723 4.297704 42 H 6.205034 6.991429 4.582135 5.346079 4.212822 43 H 6.842648 5.654768 6.600755 8.272183 9.365791 44 H 7.148664 8.296916 3.767893 4.598414 6.605087 45 H 7.950890 6.661103 7.482278 9.248854 11.196944 46 H 5.533763 4.945395 4.346676 5.923812 9.469182 47 H 9.689183 8.460537 8.859456 10.691160 13.301589 48 H 7.840872 7.199135 6.450468 8.003916 11.903140 41 42 43 44 45 41 H 0.000000 42 H 6.127700 0.000000 43 H 10.431289 7.513833 0.000000 44 H 5.502436 4.168940 9.341239 0.000000 45 H 11.600563 9.311191 2.266891 10.393153 0.000000 46 H 8.400483 8.023764 4.774187 7.656000 4.295453 47 H 13.147592 11.272132 4.702553 11.668217 2.461196 48 H 10.446484 10.257024 6.322315 9.331707 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304420616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2135 1083. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000735 -0.000003133 -0.000002025 2 9 0.000000533 -0.000002414 -0.000000096 3 9 -0.000000295 0.000001277 0.000000669 4 8 -0.000000307 0.000001401 0.000000652 5 7 0.000000119 -0.000001182 0.000003131 6 7 0.000000117 -0.000000169 -0.000001493 7 7 -0.000000352 0.000000219 0.000003871 8 7 -0.000000020 -0.000001264 0.000005285 9 7 -0.000000580 0.000002733 -0.000001113 10 6 0.000000020 -0.000000008 0.000000272 11 6 0.000000224 -0.000000410 -0.000001537 12 6 0.000000222 -0.000001460 0.000001496 13 6 -0.000000059 0.000000360 0.000000381 14 6 -0.000000041 0.000001014 -0.000002731 15 6 0.000000318 -0.000001124 -0.000001672 16 6 0.000000120 -0.000000887 0.000000205 17 6 -0.000000481 0.000001917 0.000000618 18 6 0.000000408 -0.000001104 -0.000001730 19 6 0.000000084 -0.000000597 0.000000234 20 6 -0.000000542 0.000002242 0.000000794 21 6 0.000000098 -0.000001900 0.000003945 22 6 0.000000714 -0.000002780 -0.000001994 23 6 -0.000000216 0.000000999 0.000000560 24 6 0.000000174 -0.000000315 -0.000001602 25 6 -0.000000350 0.000000129 0.000005354 26 6 0.000000273 -0.000001150 -0.000002087 27 6 -0.000000212 0.000001326 -0.000001014 28 6 0.000000145 -0.000000466 -0.000001697 29 6 -0.000000601 0.000002148 -0.000001048 30 6 -0.000000325 0.000001244 -0.000001311 31 6 0.000000032 0.000002200 -0.000001438 32 1 0.000000399 -0.000001424 -0.000001895 33 1 0.000000200 -0.000001434 0.000001586 34 1 0.000000466 -0.000002584 0.000001052 35 1 -0.000000270 0.000002006 -0.000002400 36 1 -0.000000153 0.000001476 -0.000002695 37 1 0.000000104 0.000000661 -0.000004027 38 1 -0.000000458 0.000001542 0.000001891 39 1 -0.000000647 0.000002905 0.000000842 40 1 0.000000333 -0.000001592 0.000000106 41 1 -0.000000778 0.000003476 0.000001029 42 1 0.000000449 -0.000003141 0.000003482 43 1 0.000000913 -0.000003742 -0.000002061 44 1 -0.000000602 0.000001017 0.000006247 45 1 0.000000671 -0.000002412 -0.000002463 46 1 -0.000000332 0.000001993 -0.000000764 47 1 0.000000391 -0.000001021 -0.000002236 48 1 -0.000000645 0.000003427 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000058 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -2.64D-11 DEPred=-2.74D-11 R= 9.64D-01 Trust test= 9.64D-01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-8.10264300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49262 0.50738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 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-0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02103 0.00000 0.00000 -0.00000 0.00000 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13521 D106 -0.00350 0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D111 3.12440 0.00000 -0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 -0.00000 0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 -0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.682713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550209 2.613113 2 9 0 -3.555637 -0.925038 1.740167 3 9 0 -6.938570 -0.986910 -1.491858 4 8 0 -0.783427 0.307266 -1.221411 5 7 0 -2.204353 2.004704 0.784761 6 7 0 1.569343 -1.036721 0.238610 7 7 0 -1.995103 2.742731 -0.324970 8 7 0 -3.830416 3.466184 0.764822 9 7 0 8.697225 0.779577 -1.731497 10 6 0 -1.506736 -0.179295 -0.116406 11 6 0 -0.867493 -1.537582 0.291267 12 6 0 -1.388218 0.834177 1.047333 13 6 0 -2.976246 -0.397457 -0.489805 14 6 0 -0.783596 -2.491044 -0.903344 15 6 0 0.498882 -1.349170 0.899722 16 6 0 -3.934663 -0.764738 0.452955 17 6 0 -3.420156 -0.237154 -1.803063 18 6 0 2.669323 -0.932461 1.066504 19 6 0 -5.270033 -0.968937 0.152501 20 6 0 -4.751859 -0.433010 -2.158325 21 6 0 -3.307294 2.438483 1.413047 22 6 0 2.416520 -1.173436 2.389563 23 6 0 -5.651665 -0.795637 -1.169314 24 6 0 3.974132 -0.574147 0.479263 25 6 0 -2.994017 3.608050 -0.292435 26 6 0 5.158285 -0.666321 1.223008 27 6 0 4.034618 -0.132232 -0.848701 28 6 0 6.375594 -0.317004 0.660445 29 6 0 5.247466 0.218096 -1.422668 30 6 0 6.421306 0.127369 -0.666622 31 6 0 7.681996 0.488624 -1.256369 32 1 0 -1.519272 -1.969129 1.058053 33 1 0 -0.343969 1.144549 1.132527 34 1 0 -1.719490 0.407379 1.993868 35 1 0 -0.125532 -2.073289 -1.665972 36 1 0 -1.773747 -2.651121 -1.336003 37 1 0 -0.383476 -3.455185 -0.582665 38 1 0 -1.026873 1.242007 -1.341422 39 1 0 -2.694951 0.040073 -2.559034 40 1 0 -5.980307 -1.249780 0.919859 41 1 0 -5.093319 -0.309586 -3.178866 42 1 0 -3.675419 1.985392 2.323077 43 1 0 3.095858 -1.143129 3.228504 44 1 0 -3.115510 4.364830 -1.054028 45 1 0 5.135504 -1.024628 2.246352 46 1 0 3.117823 -0.065040 -1.422309 47 1 0 7.289742 -0.391538 1.238411 48 1 0 5.291167 0.562255 -2.449867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741152 4.679107 0.000000 4 O 4.531034 4.239654 6.295540 0.000000 5 N 4.975616 3.364841 6.045292 2.987482 0.000000 6 N 2.561240 5.341588 8.682256 3.077903 4.877430 7 N 5.885756 4.489163 6.301564 2.864133 1.349064 8 N 7.045240 4.506621 5.880755 4.817471 2.186414 9 N 9.345175 12.848766 15.737089 9.506104 11.255083 10 C 3.802556 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351436 2.387200 3.818182 12 C 3.569860 2.876206 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953182 4.138205 6.363370 2.816328 5.007993 15 C 1.744521 4.162374 7.820906 2.981157 4.309195 16 C 5.225498 1.351396 3.585403 3.725988 3.282358 17 C 6.219730 3.611926 3.610847 2.754461 3.633309 18 C 2.534987 6.261310 9.942826 4.323535 5.697283 19 C 6.536941 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592820 21 C 5.820458 3.388503 5.775635 4.225205 1.341412 22 C 1.715253 6.012494 10.130051 5.046907 5.833389 23 C 7.480774 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642671 11.096970 5.128698 6.702050 25 C 7.009185 4.999577 6.173473 4.079814 2.086778 26 C 4.698378 8.733088 12.401902 6.498230 7.844416 27 C 4.972926 8.058706 11.025197 4.852383 6.794074 28 C 6.073654 10.008240 13.503634 7.428504 8.889391 29 C 6.290334 9.423635 12.245664 6.034908 7.974604 30 C 6.755898 10.316957 13.431639 7.228301 8.946111 31 C 8.189581 11.715890 14.696721 8.467437 10.208066 32 H 2.789337 2.387925 6.069233 3.304451 4.041703 33 H 3.266273 3.868750 7.410754 2.536767 2.078903 34 H 3.217819 2.282791 6.429084 3.350262 2.061184 35 H 4.400579 4.968489 6.901306 2.509482 5.192072 36 H 4.818514 3.951875 5.428562 3.121845 5.134176 37 H 3.891691 4.675446 7.063162 3.837186 5.915727 38 H 5.159569 4.537281 6.319720 0.973349 2.547316 39 H 6.419040 4.489471 4.494647 2.348309 3.909147 40 H 6.954444 2.580191 2.608400 5.832409 4.986757 41 H 8.326221 5.190388 2.590311 4.773605 5.423320 42 H 5.678134 2.970645 5.834077 4.872691 2.128573 43 H 2.451379 6.819465 11.090355 6.079000 6.631212 44 H 7.964981 5.998661 6.591555 4.682996 3.127547 45 H 4.424013 8.706439 12.639576 6.988065 8.073821 46 H 4.904933 7.434778 10.098798 3.924121 6.122137 47 H 6.774503 10.870080 14.500127 8.468477 9.802326 48 H 7.116490 9.901231 12.364633 6.202807 8.290133 6 7 8 9 10 6 N 0.000000 7 N 5.225625 0.000000 8 N 7.050563 2.253753 0.000000 9 N 7.614917 10.961668 13.053400 0.000000 10 C 3.213017 2.969889 4.411980 10.375393 0.000000 11 C 2.488334 4.469042 5.834453 10.047121 1.555562 12 C 3.591860 2.427778 3.601611 10.461407 1.547727 13 C 4.647754 3.294024 4.151075 11.798183 1.531822 14 C 2.992563 5.403209 6.895974 10.063238 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534487 16 C 5.514889 4.082818 4.243681 12.912062 2.561590 17 C 5.450030 3.618736 4.525159 12.160172 2.551339 18 C 1.380664 6.099190 7.854024 6.862615 4.405225 19 C 6.840254 4.972889 4.702950 14.201798 3.854640 20 C 6.787294 4.587616 4.959593 13.510381 3.842477 21 C 6.102288 2.198889 1.322884 12.519927 3.526186 22 C 2.315815 6.493649 7.949218 7.761743 4.760266 23 C 7.360933 5.157850 5.022047 14.446038 4.320756 24 C 2.460670 6.876063 8.792996 5.387731 5.527264 25 C 6.533005 1.321992 1.355537 12.114301 4.072711 26 C 3.739885 8.073961 9.903751 4.831544 6.815697 27 C 2.842169 6.700541 8.798341 4.832249 5.589729 28 C 4.878113 8.966694 10.885129 3.509109 7.921716 29 C 4.226464 7.748131 9.886512 3.508771 6.890826 30 C 5.071104 8.820023 10.876329 2.595985 7.953027 31 C 6.475042 9.979718 12.061787 1.158054 9.283234 32 H 3.328726 4.933639 5.913544 10.941380 2.140798 33 H 3.036080 2.721164 4.204820 9.490997 2.159728 34 H 3.997846 3.302551 3.914442 11.069093 2.200615 35 H 2.752182 5.337381 7.093707 9.272765 2.809999 36 H 4.032610 5.492252 6.787104 11.025759 2.769230 37 H 3.215115 6.409205 7.848723 10.085245 3.494362 38 H 3.798610 2.054950 4.152479 9.742899 1.936758 39 H 5.212533 3.575638 4.906683 11.446107 2.725144 40 H 7.583318 5.776815 5.185209 15.052505 4.715148 41 H 7.523226 5.201951 5.603931 13.908999 4.717967 42 H 6.402007 3.226326 2.155210 13.075774 3.916647 43 H 3.358726 7.324274 8.676910 7.724877 5.770726 44 H 7.266052 2.101914 2.151016 12.363402 4.910841 45 H 4.092515 8.464647 10.136569 5.635982 7.100462 46 H 2.469941 5.935466 8.095129 5.651433 4.806765 47 H 5.842844 9.923515 11.779822 3.488965 8.902730 48 H 4.861750 7.896797 10.098035 3.487766 7.225402 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167169 3.064995 1.393648 3.840430 4.494161 17 C 3.548720 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425496 5.880542 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829519 20 C 4.723227 4.816232 2.436807 4.643015 6.145020 21 C 4.797927 2.527923 3.431180 6.002912 5.394144 22 C 3.914102 4.506454 6.162372 4.777035 2.434717 23 C 5.056884 5.074131 2.788933 5.161709 6.512798 24 C 4.940130 5.573228 7.019833 5.312444 3.585360 25 C 5.598244 3.473894 4.010407 6.515989 6.180260 26 C 6.159321 6.718561 8.317247 6.569393 4.720258 27 C 5.225440 5.825465 7.025052 5.364901 4.127875 28 C 7.354483 7.858224 9.422656 7.643682 5.971463 29 C 6.588831 7.107233 8.299311 6.631956 5.513517 30 C 7.537653 8.026574 9.413856 7.669598 6.301485 31 C 8.921573 9.364574 10.722448 8.981609 7.721616 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721695 1.089874 2.897556 4.203640 3.033775 35 H 2.160619 4.172500 3.509751 1.090490 2.738070 36 H 2.170086 4.239838 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766532 3.750313 39 H 3.735347 3.917147 2.133605 3.577868 4.908519 40 H 5.159343 5.044443 3.426075 5.645406 6.479982 41 H 5.604230 5.735566 3.423560 5.339519 6.999165 42 H 4.942069 2.860788 3.752215 6.229840 5.529017 43 H 4.948850 5.364158 7.159071 5.825737 3.494277 44 H 6.457698 4.456991 4.797616 7.243172 7.037810 45 H 6.334150 6.888523 8.583728 6.863432 4.839112 46 H 4.581208 5.216525 6.173957 4.623406 3.728226 47 H 8.291621 8.766178 10.410440 8.612422 6.866408 48 H 7.060611 7.544438 8.550615 6.972597 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402351 4.185108 6.870466 4.129386 4.804887 22 C 6.652444 7.247173 1.368380 8.008081 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911135 7.745842 1.475048 9.258360 9.117001 25 C 4.534501 4.153214 7.384875 5.130987 4.785575 26 C 9.126027 9.106642 2.508038 10.487487 10.473720 27 C 8.099618 7.516346 2.484433 9.395691 8.888631 28 C 10.322060 10.101087 3.778904 11.674916 11.479509 29 C 9.423132 8.687900 3.763851 10.700841 10.047469 30 C 10.454445 9.913564 4.266655 11.771163 11.286223 31 C 11.808449 11.139273 5.704570 13.109709 12.500548 32 H 2.766011 3.846957 4.314983 3.986053 4.811899 33 H 4.123140 4.470986 3.660363 5.449164 5.722578 34 H 2.941983 4.210032 4.681544 4.229803 5.209820 35 H 4.551004 3.774219 4.071747 5.567076 4.933136 36 H 3.380588 2.959061 5.335419 4.155648 3.803338 37 H 4.574050 4.589827 4.289927 5.531757 5.540669 38 H 3.962582 2.851111 4.918158 5.012434 4.165157 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656691 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335832 4.693602 7.095674 3.997781 5.204839 43 H 7.568031 8.282264 2.213721 8.915172 9.545097 44 H 5.408741 4.672485 8.125407 5.877648 5.188100 45 H 9.249419 9.498273 2.735431 10.614260 10.840256 46 H 7.331013 6.551318 2.673530 8.582144 7.912586 47 H 11.258041 11.134465 4.655150 12.619847 12.511582 48 H 9.762337 8.771805 4.633909 10.984345 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756490 8.826321 0.000000 24 C 7.935178 2.536641 9.768461 0.000000 25 C 2.091578 7.702573 5.217708 8.163417 0.000000 26 C 9.018977 3.022465 11.072260 1.401382 9.328818 27 C 8.101095 3.766789 9.714267 1.400870 7.981281 28 C 10.095416 4.404270 12.175059 2.421977 10.203119 29 C 9.281988 4.948103 10.949105 2.422059 8.982831 30 C 10.213321 5.202949 12.118634 2.791745 10.045072 31 C 11.475723 6.616684 13.395650 4.229676 11.164105 32 H 4.769704 4.230426 4.838896 5.697232 5.924830 33 H 3.245651 3.817524 6.102003 4.693257 3.888716 34 H 2.642699 4.445461 5.187964 5.972834 4.134719 35 H 6.321396 4.870229 5.693612 4.863816 6.510946 36 H 5.984405 5.798425 4.302192 6.375509 6.461835 37 H 6.875092 4.677659 5.930528 5.330743 7.535811 38 H 3.770805 5.622417 5.056710 5.623465 3.250875 39 H 4.680252 7.217226 3.372224 7.354263 4.237614 40 H 4.581650 8.524820 2.163075 9.987064 5.829760 41 H 5.641580 9.388893 2.141564 9.781133 5.299663 42 H 1.081186 6.862531 4.882260 8.274449 3.152496 43 H 7.558054 1.079927 9.796975 2.941671 8.488657 44 H 3.135930 8.551846 5.751156 8.775392 1.080509 45 H 9.163425 2.726816 11.317342 2.162018 9.695166 46 H 7.455803 4.031221 8.803505 2.146726 7.219612 47 H 10.969807 5.068018 13.169679 3.406306 11.139833 48 H 9.611236 5.890358 11.100868 3.406729 9.087115 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805460 6.152690 8.075675 7.531711 8.391817 33 H 5.793292 4.972671 6.892860 6.217031 7.073934 34 H 7.003631 6.440585 8.236087 7.761895 8.569083 35 H 6.184212 4.662883 7.124703 5.846259 6.978731 36 H 7.651211 6.349753 8.708941 7.585337 8.679111 37 H 6.461372 5.534650 7.555034 6.775404 7.690696 38 H 6.962341 5.267826 7.825247 6.357855 7.561293 39 H 8.745065 6.945648 9.631580 8.025273 9.311015 40 H 11.157982 10.231101 12.393775 11.563087 12.578294 41 H 11.162398 9.422332 12.094475 10.502119 11.793595 42 H 9.288491 8.601696 10.444531 9.837266 10.692727 43 H 2.915984 4.304275 4.246655 5.302428 5.276815 44 H 9.947515 8.449264 10.721009 9.341877 10.443037 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399594 3.328944 0.000000 34 H 9.947793 2.561957 1.782522 0.000000 35 H 8.227312 3.061646 4.270104 4.699877 0.000000 36 H 9.963705 2.502274 4.748159 4.521660 1.777465 37 H 9.003297 2.488041 4.909276 4.831444 1.774747 38 H 8.741809 4.038729 2.568322 3.507204 3.450932 39 H 10.468007 4.301445 4.513824 4.670691 3.444673 40 H 13.943333 4.520773 6.127507 4.696194 6.453145 41 H 12.943794 5.786136 6.577153 6.217229 5.484378 42 H 12.001818 4.678406 3.636343 2.534593 6.707242 43 H 6.618864 5.166485 4.632386 5.207300 5.932829 44 H 11.473973 6.864976 4.778355 5.186518 7.124873 45 H 4.587331 6.825700 5.997545 7.007519 6.639614 46 H 4.600626 5.592889 4.469261 5.940795 3.822536 47 H 2.674411 8.950980 7.787445 9.076080 8.139411 48 H 2.673186 8.068178 6.702788 8.301812 6.074637 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801383 0.000000 39 H 3.096279 4.633118 2.389500 0.000000 40 H 4.974718 6.200476 5.988231 4.955803 0.000000 41 H 4.460772 6.230382 4.724365 2.501723 4.297704 42 H 6.205036 6.991430 4.582136 5.346081 4.212821 43 H 6.842647 5.654766 6.600758 8.272185 9.365789 44 H 7.148665 8.296916 3.767894 4.598417 6.605084 45 H 7.950880 6.661088 7.482288 9.248857 11.196943 46 H 5.533780 4.945420 4.346656 5.923811 9.469178 47 H 9.689177 8.460528 8.859463 10.691163 13.301588 48 H 7.840886 7.199156 6.450453 8.003916 11.903136 41 42 43 44 45 41 H 0.000000 42 H 6.127702 0.000000 43 H 10.431290 7.513830 0.000000 44 H 5.502438 4.168940 9.341242 0.000000 45 H 11.600564 9.311201 2.266896 10.393171 0.000000 46 H 8.400485 8.023735 4.774183 7.655967 4.295453 47 H 13.147594 11.272136 4.702554 11.668230 2.461196 48 H 10.446487 10.256997 6.322311 9.331676 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306689727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2059. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3550 2994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3199 624. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000808 -0.000003408 -0.000002069 2 9 0.000000517 -0.000002421 -0.000000145 3 9 -0.000000315 0.000001278 0.000000665 4 8 -0.000000329 0.000001448 0.000000669 5 7 -0.000000006 -0.000001174 0.000003190 6 7 0.000000037 -0.000000324 -0.000001507 7 7 -0.000000161 0.000000314 0.000004031 8 7 0.000000036 -0.000001179 0.000005428 9 7 -0.000000551 0.000002740 -0.000001126 10 6 -0.000000038 -0.000000002 0.000000254 11 6 0.000000221 -0.000000398 -0.000001522 12 6 0.000000213 -0.000001396 0.000001479 13 6 -0.000000114 0.000000332 0.000000346 14 6 -0.000000035 0.000001013 -0.000002719 15 6 0.000000394 -0.000000876 -0.000001666 16 6 0.000000176 -0.000000879 0.000000181 17 6 -0.000000412 0.000001913 0.000000707 18 6 0.000000328 -0.000001186 -0.000001780 19 6 0.000000122 -0.000000602 0.000000265 20 6 -0.000000535 0.000002252 0.000000766 21 6 0.000000150 -0.000002009 0.000003819 22 6 0.000000666 -0.000002599 -0.000001856 23 6 -0.000000249 0.000000990 0.000000578 24 6 0.000000206 -0.000000341 -0.000001602 25 6 -0.000000511 -0.000000010 0.000005187 26 6 0.000000425 -0.000001074 -0.000002029 27 6 -0.000000177 0.000001318 -0.000001165 28 6 0.000000138 -0.000000344 -0.000001926 29 6 -0.000000330 0.000002089 -0.000000920 30 6 -0.000000218 0.000001281 -0.000001392 31 6 -0.000000350 0.000002090 -0.000001259 32 1 0.000000412 -0.000001433 -0.000001907 33 1 0.000000190 -0.000001432 0.000001588 34 1 0.000000474 -0.000002567 0.000001035 35 1 -0.000000276 0.000002002 -0.000002389 36 1 -0.000000152 0.000001481 -0.000002693 37 1 0.000000099 0.000000657 -0.000004031 38 1 -0.000000443 0.000001529 0.000001884 39 1 -0.000000660 0.000002913 0.000000845 40 1 0.000000323 -0.000001599 0.000000100 41 1 -0.000000789 0.000003487 0.000001013 42 1 0.000000440 -0.000003134 0.000003450 43 1 0.000000916 -0.000003728 -0.000002058 44 1 -0.000000595 0.000001039 0.000006243 45 1 0.000000647 -0.000002367 -0.000002418 46 1 -0.000000357 0.000001936 -0.000000775 47 1 0.000000335 -0.000000973 -0.000002215 48 1 -0.000000670 0.000003355 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000036 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 2.05D-11 DEPred=-1.68D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.79946109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63640 0.36360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 -0.00000 0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 -0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92106 0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 -0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 -0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 -0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 0.00000 1.89553 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 -0.00000 0.00000 2.11380 A38 2.18060 -0.00000 -0.00000 0.00000 0.00000 2.18060 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 -0.00000 -0.00000 0.00000 0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 0.00000 -0.00000 0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 -0.00000 0.00000 2.20326 A48 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 -0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 -0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 -0.00000 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-3.13882 D115 3.13971 0.00000 -0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.477211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550217 2.613112 2 9 0 -3.555638 -0.925039 1.740166 3 9 0 -6.938569 -0.986909 -1.491860 4 8 0 -0.783426 0.307267 -1.221409 5 7 0 -2.204353 2.004704 0.784762 6 7 0 1.569343 -1.036722 0.238610 7 7 0 -1.995103 2.742731 -0.324969 8 7 0 -3.830414 3.466187 0.764825 9 7 0 8.697224 0.779580 -1.731497 10 6 0 -1.506736 -0.179295 -0.116405 11 6 0 -0.867493 -1.537582 0.291267 12 6 0 -1.388219 0.834177 1.047334 13 6 0 -2.976246 -0.397457 -0.489805 14 6 0 -0.783597 -2.491043 -0.903345 15 6 0 0.498882 -1.349172 0.899721 16 6 0 -3.934663 -0.764738 0.452954 17 6 0 -3.420155 -0.237153 -1.803063 18 6 0 2.669323 -0.932463 1.066503 19 6 0 -5.270034 -0.968937 0.152500 20 6 0 -4.751858 -0.433009 -2.158326 21 6 0 -3.307293 2.438484 1.413049 22 6 0 2.416520 -1.173439 2.389563 23 6 0 -5.651665 -0.795637 -1.169315 24 6 0 3.974132 -0.574148 0.479263 25 6 0 -2.994016 3.608051 -0.292434 26 6 0 5.158284 -0.666315 1.223010 27 6 0 4.034618 -0.132240 -0.848704 28 6 0 6.375593 -0.316996 0.660446 29 6 0 5.247466 0.218089 -1.422670 30 6 0 6.421306 0.127369 -0.666623 31 6 0 7.681995 0.488626 -1.256369 32 1 0 -1.519272 -1.969129 1.058053 33 1 0 -0.343969 1.144548 1.132529 34 1 0 -1.719491 0.407378 1.993869 35 1 0 -0.125532 -2.073289 -1.665972 36 1 0 -1.773748 -2.651119 -1.336004 37 1 0 -0.383479 -3.455185 -0.582665 38 1 0 -1.026873 1.242008 -1.341420 39 1 0 -2.694950 0.040075 -2.559034 40 1 0 -5.980307 -1.249781 0.919857 41 1 0 -5.093318 -0.309584 -3.178867 42 1 0 -3.675418 1.985393 2.323079 43 1 0 3.095859 -1.143133 3.228504 44 1 0 -3.115509 4.364831 -1.054027 45 1 0 5.135503 -1.024615 2.246356 46 1 0 3.117824 -0.065054 -1.422314 47 1 0 7.289740 -0.391524 1.238415 48 1 0 5.291168 0.562243 -2.449872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531037 4.239654 6.295540 0.000000 5 N 4.975621 3.364842 6.045293 2.987482 0.000000 6 N 2.561240 5.341589 8.682256 3.077903 4.877431 7 N 5.885761 4.489164 6.301564 2.864132 1.349064 8 N 7.045246 4.506624 5.880758 4.817471 2.186414 9 N 9.345175 12.848766 15.737088 9.506103 11.255082 10 C 3.802558 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351436 2.387200 3.818183 12 C 3.569865 2.876206 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138204 6.363369 2.816329 5.007993 15 C 1.744520 4.162375 7.820906 2.981157 4.309196 16 C 5.225501 1.351396 3.585403 3.725988 3.282359 17 C 6.219731 3.611926 3.610847 2.754460 3.633309 18 C 2.534987 6.261311 9.942826 4.323535 5.697284 19 C 6.536943 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144185 4.592820 21 C 5.820464 3.388505 5.775637 4.225205 1.341412 22 C 1.715253 6.012495 10.130051 5.046907 5.833390 23 C 7.480776 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642672 11.096970 5.128698 6.702050 25 C 7.009190 4.999578 6.173474 4.079813 2.086778 26 C 4.698378 8.733088 12.401902 6.498228 7.844413 27 C 4.972927 8.058708 11.025196 4.852384 6.794078 28 C 6.073654 10.008240 13.503634 7.428502 8.889388 29 C 6.290334 9.423636 12.245663 6.034909 7.974607 30 C 6.755899 10.316957 13.431638 7.228300 8.946110 31 C 8.189582 11.715890 14.696720 8.467436 10.208065 32 H 2.789336 2.387925 6.069233 3.304451 4.041704 33 H 3.266278 3.868751 7.410754 2.536767 2.078903 34 H 3.217825 2.282792 6.429084 3.350262 2.061184 35 H 4.400577 4.968489 6.901305 2.509484 5.192073 36 H 4.818513 3.951874 5.428561 3.121845 5.134175 37 H 3.891688 4.675444 7.063160 3.837186 5.915727 38 H 5.159572 4.537281 6.319720 0.973349 2.547316 39 H 6.419042 4.489470 4.494647 2.348309 3.909146 40 H 6.954447 2.580191 2.608400 5.832409 4.986758 41 H 8.326223 5.190388 2.590311 4.773605 5.423320 42 H 5.678141 2.970648 5.834080 4.872691 2.128573 43 H 2.451378 6.819467 11.090356 6.079000 6.631213 44 H 7.964987 5.998662 6.591556 4.682996 3.127547 45 H 4.424013 8.706439 12.639577 6.988063 8.073816 46 H 4.904934 7.434780 10.098797 3.924123 6.122144 47 H 6.774503 10.870079 14.500127 8.468475 9.802321 48 H 7.116491 9.901232 12.364632 6.202808 8.290138 6 7 8 9 10 6 N 0.000000 7 N 5.225626 0.000000 8 N 7.050564 2.253753 0.000000 9 N 7.614917 10.961667 13.053397 0.000000 10 C 3.213017 2.969888 4.411981 10.375392 0.000000 11 C 2.488334 4.469042 5.834454 10.047121 1.555562 12 C 3.591861 2.427778 3.601611 10.461407 1.547727 13 C 4.647755 3.294024 4.151077 11.798182 1.531823 14 C 2.992563 5.403209 6.895975 10.063239 2.546839 15 C 1.296372 4.946059 6.476779 8.869482 2.534488 16 C 5.514889 4.082818 4.243684 12.912061 2.561590 17 C 5.450030 3.618735 4.525161 12.160170 2.551339 18 C 1.380664 6.099190 7.854025 6.862615 4.405225 19 C 6.840254 4.972889 4.702953 14.201797 3.854640 20 C 6.787294 4.587616 4.959596 13.510380 3.842477 21 C 6.102289 2.198889 1.322884 12.519926 3.526187 22 C 2.315815 6.493650 7.949219 7.761743 4.760267 23 C 7.360933 5.157850 5.022051 14.446036 4.320756 24 C 2.460670 6.876063 8.792996 5.387731 5.527264 25 C 6.533006 1.321992 1.355537 12.114299 4.072711 26 C 3.739886 8.073957 9.903746 4.831544 6.815697 27 C 2.842169 6.700545 8.798345 4.832249 5.589731 28 C 4.878113 8.966690 10.885125 3.509109 7.921715 29 C 4.226463 7.748134 9.886515 3.508771 6.890827 30 C 5.071104 8.820022 10.876327 2.595985 7.953027 31 C 6.475042 9.979716 12.061785 1.158054 9.283234 32 H 3.328726 4.933639 5.913545 10.941380 2.140798 33 H 3.036082 2.721164 4.204820 9.490997 2.159728 34 H 3.997848 3.302551 3.914442 11.069094 2.200615 35 H 2.752182 5.337381 7.093709 9.272765 2.810000 36 H 4.032610 5.492250 6.787104 11.025759 2.769230 37 H 3.215116 6.409205 7.848724 10.085247 3.494362 38 H 3.798610 2.054949 4.152479 9.742897 1.936758 39 H 5.212533 3.575638 4.906685 11.446105 2.725144 40 H 7.583318 5.776816 5.185213 15.052505 4.715148 41 H 7.523225 5.201951 5.603934 13.908997 4.717967 42 H 6.402008 3.226326 2.155210 13.075773 3.916649 43 H 3.358726 7.324275 8.676912 7.724877 5.770726 44 H 7.266052 2.101914 2.151016 12.363399 4.910841 45 H 4.092516 8.464641 10.136562 5.635982 7.100461 46 H 2.469939 5.935474 8.095137 5.651433 4.806767 47 H 5.842845 9.923509 11.779815 3.488965 8.902729 48 H 4.861749 7.896802 10.098040 3.487766 7.225403 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889627 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840429 4.494161 17 C 3.548720 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425498 5.880542 4.269910 2.216366 19 C 4.441281 4.372692 2.449614 4.853837 5.829520 20 C 4.723227 4.816232 2.436807 4.643015 6.145021 21 C 4.797928 2.527923 3.431181 6.002912 5.394145 22 C 3.914102 4.506455 6.162372 4.777035 2.434717 23 C 5.056884 5.074131 2.788933 5.161708 6.512798 24 C 4.940130 5.573229 7.019833 5.312445 3.585360 25 C 5.598245 3.473894 4.010407 6.515989 6.180260 26 C 6.159322 6.718559 8.317247 6.569396 4.720259 27 C 5.225440 5.825468 7.025053 5.364898 4.127874 28 C 7.354483 7.858222 9.422656 7.643685 5.971463 29 C 6.588831 7.107235 8.299311 6.631954 5.513516 30 C 7.537653 8.026574 9.413856 7.669599 6.301485 31 C 8.921573 9.364574 10.722447 8.981609 7.721616 32 H 1.094993 2.806388 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642581 34 H 2.721695 1.089874 2.897556 4.203640 3.033777 35 H 2.160619 4.172501 3.509751 1.090490 2.738069 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766532 3.750314 39 H 3.735347 3.917146 2.133604 3.577868 4.908519 40 H 5.159343 5.044443 3.426075 5.645405 6.479983 41 H 5.604230 5.735566 3.423560 5.339519 6.999165 42 H 4.942070 2.860788 3.752217 6.229841 5.529019 43 H 4.948850 5.364159 7.159072 5.825737 3.494277 44 H 6.457698 4.456991 4.797617 7.243171 7.037810 45 H 6.334152 6.888519 8.583727 6.863437 4.839113 46 H 4.581207 5.216531 6.173958 4.623401 3.728225 47 H 8.291622 8.766175 10.410439 8.612426 6.866408 48 H 7.060610 7.544442 8.550615 6.972594 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767541 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402353 4.185110 6.870467 4.129389 4.804889 22 C 6.652445 7.247173 1.368380 8.008082 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911135 7.745841 1.475048 9.258360 9.117001 25 C 4.534502 4.153214 7.384876 5.130988 4.785575 26 C 9.126027 9.106641 2.508038 10.487487 10.473719 27 C 8.099618 7.516346 2.484433 9.395691 8.888630 28 C 10.322059 10.101086 3.778904 11.674915 11.479508 29 C 9.423132 8.687900 3.763851 10.700841 10.047468 30 C 10.454444 9.913563 4.266655 11.771163 11.286222 31 C 11.808449 11.139272 5.704570 13.109709 12.500546 32 H 2.766011 3.846957 4.314983 3.986053 4.811899 33 H 4.123140 4.470986 3.660364 5.449164 5.722578 34 H 2.941983 4.210032 4.681546 4.229803 5.209820 35 H 4.551004 3.774219 4.071747 5.567076 4.933136 36 H 3.380586 2.959059 5.335419 4.155646 3.803337 37 H 4.574049 4.589826 4.289928 5.531755 5.540667 38 H 3.962582 2.851111 4.918159 5.012433 4.165157 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656691 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335835 4.693604 7.095676 3.997784 5.204842 43 H 7.568032 8.282264 2.213721 8.915173 9.545097 44 H 5.408741 4.672485 8.125408 5.877649 5.188100 45 H 9.249419 9.498272 2.735432 10.614260 10.840255 46 H 7.331014 6.551318 2.673530 8.582144 7.912586 47 H 11.258040 11.134463 4.655150 12.619847 12.511581 48 H 9.762338 8.771804 4.633909 10.984345 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756492 8.826322 0.000000 24 C 7.935178 2.536641 9.768461 0.000000 25 C 2.091578 7.702574 5.217709 8.163417 0.000000 26 C 9.018973 3.022464 11.072260 1.401382 9.328814 27 C 8.101099 3.766790 9.714266 1.400870 7.981285 28 C 10.095412 4.404270 12.175059 2.421977 10.203114 29 C 9.281991 4.948103 10.949104 2.422059 8.982834 30 C 10.213320 5.202949 12.118633 2.791745 10.045071 31 C 11.475722 6.616684 13.395649 4.229676 11.164103 32 H 4.769706 4.230426 4.838897 5.697232 5.924831 33 H 3.245651 3.817525 6.102003 4.693258 3.888716 34 H 2.642699 4.445463 5.187964 5.972835 4.134719 35 H 6.321397 4.870228 5.693611 4.863815 6.510947 36 H 5.984406 5.798425 4.302190 6.375509 6.461834 37 H 6.875092 4.677660 5.930526 5.330744 7.535810 38 H 3.770805 5.622417 5.056710 5.623465 3.250874 39 H 4.680253 7.217226 3.372224 7.354262 4.237613 40 H 4.581653 8.524821 2.163075 9.987065 5.829761 41 H 5.641582 9.388893 2.141564 9.781132 5.299663 42 H 1.081186 6.862533 4.882263 8.274450 3.152496 43 H 7.558056 1.079927 9.796976 2.941672 8.488658 44 H 3.135929 8.551847 5.751157 8.775391 1.080509 45 H 9.163419 2.726816 11.317342 2.162018 9.695159 46 H 7.455811 4.031222 8.803505 2.146726 7.219621 47 H 10.969801 5.068018 13.169679 3.406306 11.139826 48 H 9.611241 5.890358 11.100867 3.406729 9.087120 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805461 6.152689 8.075675 7.531710 8.391817 33 H 5.793289 4.972675 6.892858 6.217034 7.073934 34 H 7.003630 6.440588 8.236086 7.761898 8.569084 35 H 6.184214 4.662880 7.124704 5.846256 6.978730 36 H 7.651213 6.349750 8.708943 7.585335 8.679111 37 H 6.461378 5.534648 7.555039 6.775403 7.690698 38 H 6.962339 5.267829 7.825245 6.357856 7.561292 39 H 8.745063 6.945647 9.631579 8.025272 9.311013 40 H 11.157982 10.231102 12.393775 11.563087 12.578294 41 H 11.162397 9.422331 12.094473 10.502117 11.793594 42 H 9.288488 8.601700 10.444528 9.837269 10.692727 43 H 2.915984 4.304276 4.246655 5.302429 5.276816 44 H 9.947511 8.449268 10.721004 9.341880 10.443036 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399594 3.328944 0.000000 34 H 9.947793 2.561957 1.782522 0.000000 35 H 8.227312 3.061646 4.270105 4.699878 0.000000 36 H 9.963705 2.502275 4.748159 4.521659 1.777465 37 H 9.003299 2.488041 4.909277 4.831444 1.774747 38 H 8.741808 4.038729 2.568322 3.507204 3.450933 39 H 10.468006 4.301446 4.513824 4.670691 3.444674 40 H 13.943333 4.520774 6.127508 4.696194 6.453145 41 H 12.943792 5.786137 6.577153 6.217229 5.484378 42 H 12.001817 4.678408 3.636342 2.534593 6.707244 43 H 6.618865 5.166485 4.632387 5.207303 5.932828 44 H 11.473971 6.864976 4.778355 5.186518 7.124874 45 H 4.587331 6.825702 5.997540 7.007517 6.639617 46 H 4.600626 5.592887 4.469270 5.940801 3.822530 47 H 2.674411 8.950981 7.787441 9.076078 8.139414 48 H 2.673186 8.068177 6.702794 8.301816 6.074633 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801384 0.000000 39 H 3.096278 4.633117 2.389500 0.000000 40 H 4.974717 6.200473 5.988230 4.955803 0.000000 41 H 4.460770 6.230381 4.724365 2.501723 4.297704 42 H 6.205037 6.991431 4.582136 5.346083 4.212825 43 H 6.842647 5.654767 6.600759 8.272185 9.365790 44 H 7.148663 8.296916 3.767893 4.598416 6.605085 45 H 7.950885 6.661096 7.482285 9.248856 11.196943 46 H 5.533774 4.945414 4.346662 5.923811 9.469179 47 H 9.689180 8.460535 8.859459 10.691162 13.301588 48 H 7.840882 7.199153 6.450456 8.003915 11.903137 41 42 43 44 45 41 H 0.000000 42 H 6.127705 0.000000 43 H 10.431290 7.513832 0.000000 44 H 5.502438 4.168940 9.341243 0.000000 45 H 11.600564 9.311196 2.266894 10.393163 0.000000 46 H 8.400484 8.023743 4.774185 7.655976 4.295453 47 H 13.147593 11.272130 4.702554 11.668222 2.461196 48 H 10.446485 10.257002 6.322313 9.331681 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304557900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 494 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000690 -0.000002930 -0.000001962 2 9 0.000000519 -0.000002416 -0.000000143 3 9 -0.000000323 0.000001277 0.000000658 4 8 -0.000000303 0.000001403 0.000000674 5 7 0.000000021 -0.000001147 0.000003266 6 7 -0.000000083 -0.000000116 -0.000001470 7 7 -0.000000346 0.000000177 0.000003946 8 7 -0.000000160 -0.000001390 0.000005260 9 7 -0.000000546 0.000002733 -0.000001127 10 6 -0.000000050 -0.000000011 0.000000256 11 6 0.000000219 -0.000000434 -0.000001516 12 6 0.000000216 -0.000001442 0.000001495 13 6 -0.000000121 0.000000334 0.000000393 14 6 -0.000000046 0.000001032 -0.000002731 15 6 0.000000530 -0.000001249 -0.000001818 16 6 0.000000220 -0.000000858 0.000000160 17 6 -0.000000410 0.000001916 0.000000716 18 6 0.000000275 -0.000001057 -0.000001802 19 6 0.000000106 -0.000000609 0.000000271 20 6 -0.000000510 0.000002267 0.000000751 21 6 0.000000260 -0.000001978 0.000003895 22 6 0.000000725 -0.000002954 -0.000001871 23 6 -0.000000259 0.000000983 0.000000593 24 6 0.000000217 -0.000000286 -0.000001589 25 6 -0.000000270 0.000000289 0.000005313 26 6 0.000000429 -0.000001135 -0.000002010 27 6 -0.000000185 0.000001365 -0.000001168 28 6 0.000000173 -0.000000352 -0.000001957 29 6 -0.000000338 0.000002113 -0.000000935 30 6 -0.000000222 0.000001271 -0.000001365 31 6 -0.000000340 0.000002100 -0.000001265 32 1 0.000000403 -0.000001413 -0.000001909 33 1 0.000000202 -0.000001441 0.000001588 34 1 0.000000484 -0.000002580 0.000001039 35 1 -0.000000278 0.000001996 -0.000002399 36 1 -0.000000140 0.000001469 -0.000002692 37 1 0.000000109 0.000000663 -0.000004031 38 1 -0.000000442 0.000001527 0.000001877 39 1 -0.000000666 0.000002908 0.000000835 40 1 0.000000323 -0.000001598 0.000000102 41 1 -0.000000790 0.000003484 0.000001014 42 1 0.000000451 -0.000003129 0.000003440 43 1 0.000000936 -0.000003757 -0.000002049 44 1 -0.000000607 0.000001035 0.000006234 45 1 0.000000642 -0.000002398 -0.000002439 46 1 -0.000000369 0.000001962 -0.000000759 47 1 0.000000337 -0.000001005 -0.000002223 48 1 -0.000000677 0.000003382 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000034 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 1.68D-11 DEPred=-5.48D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.65698284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 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-0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.151042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550203 2.613118 2 9 0 -3.555640 -0.925034 1.740167 3 9 0 -6.938567 -0.986913 -1.491863 4 8 0 -0.783424 0.307265 -1.221407 5 7 0 -2.204355 2.004706 0.784760 6 7 0 1.569343 -1.036719 0.238613 7 7 0 -1.995102 2.742733 -0.324971 8 7 0 -3.830424 3.466179 0.764810 9 7 0 8.697224 0.779575 -1.731501 10 6 0 -1.506736 -0.179294 -0.116403 11 6 0 -0.867493 -1.537580 0.291274 12 6 0 -1.388220 0.834180 1.047335 13 6 0 -2.976244 -0.397458 -0.489804 14 6 0 -0.783597 -2.491046 -0.903334 15 6 0 0.498883 -1.349167 0.899726 16 6 0 -3.934663 -0.764737 0.452955 17 6 0 -3.420152 -0.237157 -1.803063 18 6 0 2.669324 -0.932460 1.066505 19 6 0 -5.270033 -0.968937 0.152499 20 6 0 -4.751855 -0.433014 -2.158328 21 6 0 -3.307301 2.438480 1.413038 22 6 0 2.416523 -1.173432 2.389566 23 6 0 -5.651663 -0.795640 -1.169317 24 6 0 3.974133 -0.574147 0.479263 25 6 0 -2.994018 3.608050 -0.292441 26 6 0 5.158289 -0.666343 1.222999 27 6 0 4.034615 -0.132210 -0.848694 28 6 0 6.375598 -0.317026 0.660435 29 6 0 5.247462 0.218118 -1.422662 30 6 0 6.421306 0.127368 -0.666625 31 6 0 7.681996 0.488623 -1.256372 32 1 0 -1.519271 -1.969124 1.058062 33 1 0 -0.343971 1.144552 1.132529 34 1 0 -1.719492 0.407383 1.993870 35 1 0 -0.125534 -2.073293 -1.665965 36 1 0 -1.773748 -2.651124 -1.335992 37 1 0 -0.383477 -3.455185 -0.582652 38 1 0 -1.026871 1.242006 -1.341421 39 1 0 -2.694947 0.040069 -2.559034 40 1 0 -5.980308 -1.249779 0.919856 41 1 0 -5.093313 -0.309592 -3.178869 42 1 0 -3.675431 1.985388 2.323066 43 1 0 3.095863 -1.143123 3.228506 44 1 0 -3.115510 4.364829 -1.054035 45 1 0 5.135511 -1.024668 2.246337 46 1 0 3.117817 -0.065001 -1.422296 47 1 0 7.289749 -0.391578 1.238395 48 1 0 5.291161 0.562295 -2.449856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445421 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531033 4.239654 6.295540 0.000000 5 N 4.975618 3.364840 6.045292 2.987483 0.000000 6 N 2.561240 5.341590 8.682255 3.077900 4.877431 7 N 5.885757 4.489164 6.301566 2.864134 1.349064 8 N 7.045244 4.506616 5.880744 4.817469 2.186414 9 N 9.345175 12.848768 15.737085 9.506102 11.255085 10 C 3.802557 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387200 3.818182 12 C 3.569862 2.876206 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826785 14 C 3.953181 4.138202 6.363367 2.816330 5.007993 15 C 1.744521 4.162377 7.820907 2.981155 4.309196 16 C 5.225502 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611926 3.610847 2.754460 3.633309 18 C 2.534987 6.261314 9.942826 4.323533 5.697286 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373947 4.107466 2.352166 4.144185 4.592820 21 C 5.820463 3.388498 5.775626 4.225202 1.341412 22 C 1.715253 6.012499 10.130053 5.046905 5.833393 23 C 7.480778 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642674 11.096969 5.128695 6.702053 25 C 7.009187 4.999576 6.173472 4.079814 2.086778 26 C 4.698378 8.733095 12.401902 6.498230 7.844430 27 C 4.972926 8.058706 11.025193 4.852376 6.794065 28 C 6.073654 10.008245 13.503633 7.428504 8.889403 29 C 6.290333 9.423634 12.245660 6.034902 7.974596 30 C 6.755898 10.316959 13.431636 7.228298 8.946113 31 C 8.189581 11.715892 14.696717 8.467435 10.208068 32 H 2.789337 2.387925 6.069235 3.304451 4.041702 33 H 3.266274 3.868751 7.410754 2.536767 2.078903 34 H 3.217823 2.282792 6.429085 3.350262 2.061184 35 H 4.400579 4.968487 6.901300 2.509484 5.192073 36 H 4.818513 3.951870 5.428558 3.121849 5.134176 37 H 3.891689 4.675444 7.063160 3.837187 5.915727 38 H 5.159569 4.537281 6.319720 0.973349 2.547317 39 H 6.419040 4.489470 4.494647 2.348309 3.909147 40 H 6.954450 2.580191 2.608400 5.832409 4.986756 41 H 8.326223 5.190388 2.590311 4.773605 5.423320 42 H 5.678141 2.970636 5.834065 4.872688 2.128573 43 H 2.451379 6.819472 11.090359 6.078998 6.631216 44 H 7.964983 5.998661 6.591554 4.682997 3.127547 45 H 4.424014 8.706448 12.639577 6.988068 8.073843 46 H 4.904933 7.434774 10.098793 3.924108 6.122115 47 H 6.774503 10.870087 14.500127 8.468479 9.802345 48 H 7.116490 9.901228 12.364628 6.202798 8.290117 6 7 8 9 10 6 N 0.000000 7 N 5.225625 0.000000 8 N 7.050564 2.253753 0.000000 9 N 7.614917 10.961668 13.053405 0.000000 10 C 3.213016 2.969890 4.411977 10.375393 0.000000 11 C 2.488334 4.469043 5.834450 10.047121 1.555562 12 C 3.591862 2.427778 3.601611 10.461410 1.547727 13 C 4.647753 3.294026 4.151069 11.798182 1.531822 14 C 2.992563 5.403211 6.895969 10.063239 2.546839 15 C 1.296372 4.946059 6.476779 8.869482 2.534487 16 C 5.514889 4.082819 4.243675 12.912061 2.561590 17 C 5.450028 3.618739 4.525151 12.160167 2.551339 18 C 1.380664 6.099191 7.854029 6.862615 4.405225 19 C 6.840254 4.972891 4.702941 14.201797 3.854640 20 C 6.787291 4.587619 4.959584 13.510377 3.842477 21 C 6.102290 2.198889 1.322884 12.519933 3.526183 22 C 2.315815 6.493651 7.949225 7.761742 4.760268 23 C 7.360931 5.157852 5.022037 14.446034 4.320756 24 C 2.460670 6.876064 8.793002 5.387730 5.527264 25 C 6.533005 1.321992 1.355537 12.114302 4.072710 26 C 3.739884 8.073973 9.903770 4.831544 6.815701 27 C 2.842171 6.700528 8.798331 4.832249 5.589726 28 C 4.878112 8.966704 10.885147 3.509108 7.921719 29 C 4.226465 7.748119 9.886504 3.508771 6.890823 30 C 5.071105 8.820023 10.876334 2.595985 7.953027 31 C 6.475042 9.979717 12.061792 1.158054 9.283234 32 H 3.328726 4.933639 5.913540 10.941380 2.140798 33 H 3.036083 2.721163 4.204822 9.491000 2.159728 34 H 3.997849 3.302551 3.914442 11.069097 2.200615 35 H 2.752183 5.337383 7.093704 9.272767 2.809999 36 H 4.032610 5.492255 6.787097 11.025760 2.769231 37 H 3.215115 6.409207 7.848719 10.085246 3.494362 38 H 3.798607 2.054952 4.152477 9.742896 1.936758 39 H 5.212530 3.575641 4.906677 11.446101 2.725144 40 H 7.583318 5.776817 5.185200 15.052506 4.715148 41 H 7.523222 5.201954 5.603922 13.908992 4.717967 42 H 6.402009 3.226325 2.155210 13.075783 3.916643 43 H 3.358726 7.324275 8.676919 7.724875 5.770727 44 H 7.266052 2.101914 2.151016 12.363402 4.910841 45 H 4.092512 8.464667 10.136599 5.635982 7.100468 46 H 2.469945 5.935440 8.095105 5.651433 4.806757 47 H 5.842843 9.923532 11.779848 3.488964 8.902734 48 H 4.861752 7.896777 10.098016 3.487766 7.225396 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507546 2.889628 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840427 4.494162 17 C 3.548720 3.660776 1.395492 3.583427 4.888811 18 C 3.670999 4.425500 5.880542 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829521 20 C 4.723228 4.816232 2.436807 4.643013 6.145020 21 C 4.797925 2.527923 3.431174 6.002907 5.394145 22 C 3.914102 4.506457 6.162373 4.777035 2.434717 23 C 5.056885 5.074131 2.788933 5.161707 6.512798 24 C 4.940130 5.573232 7.019833 5.312444 3.585360 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159320 6.718572 8.317249 6.569387 4.720257 27 C 5.225443 5.825459 7.025048 5.364909 4.127876 28 C 7.354481 7.858233 9.422658 7.643677 5.971462 29 C 6.588833 7.107228 8.299308 6.631963 5.513518 30 C 7.537653 8.026577 9.413855 7.669599 6.301485 31 C 8.921573 9.364576 10.722446 8.981610 7.721616 32 H 1.094993 2.806386 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189939 2.642581 34 H 2.721694 1.089874 2.897556 4.203639 3.033778 35 H 2.160619 4.172502 3.509747 1.090490 2.738070 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722374 38 H 3.227567 2.450112 2.685730 3.766533 3.750312 39 H 3.735347 3.917147 2.133605 3.577868 4.908517 40 H 5.159343 5.044443 3.426075 5.645403 6.479984 41 H 5.604230 5.735566 3.423561 5.339518 6.999165 42 H 4.942064 2.860787 3.752207 6.229833 5.529018 43 H 4.948850 5.364162 7.159073 5.825736 3.494277 44 H 6.457698 4.456991 4.797616 7.243172 7.037810 45 H 6.334146 6.888540 8.583731 6.863420 4.839110 46 H 4.581212 5.216510 6.173950 4.623423 3.728229 47 H 8.291619 8.766192 10.410443 8.612414 6.866406 48 H 7.060615 7.544428 8.550609 6.972610 6.151367 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634548 6.767539 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402344 4.185102 6.870471 4.129378 4.804880 22 C 6.652448 7.247173 1.368380 8.008085 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745839 1.475048 9.258360 9.116998 25 C 4.534500 4.153213 7.384877 5.130986 4.785574 26 C 9.126031 9.106641 2.508038 10.487490 10.473718 27 C 8.099615 7.516341 2.484433 9.395689 8.888626 28 C 10.322063 10.101085 3.778904 11.674918 11.479507 29 C 9.423129 8.687895 3.763851 10.700838 10.047463 30 C 10.454445 9.913560 4.266655 11.771162 11.286219 31 C 11.808449 11.139269 5.704569 13.109708 12.500543 32 H 2.766012 3.846959 4.314983 3.986055 4.811901 33 H 4.123140 4.470986 3.660367 5.449164 5.722578 34 H 2.941984 4.210033 4.681548 4.229804 5.209821 35 H 4.551000 3.774215 4.071747 5.567071 4.933131 36 H 3.380583 2.959061 5.335419 4.155643 3.803337 37 H 4.574049 4.589826 4.289926 5.531755 5.540668 38 H 3.962582 2.851110 4.918157 5.012433 4.165157 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656693 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335822 4.693593 7.095681 3.997768 5.204829 43 H 7.568035 8.282264 2.213721 8.915176 9.545098 44 H 5.408740 4.672486 8.125409 5.877648 5.188100 45 H 9.249424 9.498273 2.735431 10.614265 10.840255 46 H 7.331008 6.551310 2.673530 8.582139 7.912579 47 H 11.258045 11.134464 4.655150 12.619851 12.511581 48 H 9.762333 8.771797 4.633909 10.984340 10.096424 21 22 23 24 25 21 C 0.000000 22 C 6.838252 0.000000 23 C 4.756482 8.826324 0.000000 24 C 7.935184 2.536641 9.768460 0.000000 25 C 2.091578 7.702577 5.217707 8.163420 0.000000 26 C 9.018995 3.022466 11.072261 1.401382 9.328832 27 C 8.101087 3.766788 9.714263 1.400870 7.981268 28 C 10.095433 4.404271 12.175059 2.421976 10.203132 29 C 9.281982 4.948101 10.949101 2.422059 8.982819 30 C 10.213327 5.202948 12.118631 2.791745 10.045073 31 C 11.475729 6.616683 13.395647 4.229676 11.164106 32 H 4.769700 4.230426 4.838899 5.697232 5.924829 33 H 3.245653 3.817528 6.102003 4.693261 3.888716 34 H 2.642699 4.445467 5.187965 5.972839 4.134719 35 H 6.321393 4.870229 5.693607 4.863816 6.510946 36 H 5.984399 5.798424 4.302188 6.375510 6.461835 37 H 6.875088 4.677657 5.930526 5.330742 7.535810 38 H 3.770804 5.622416 5.056710 5.623463 3.250875 39 H 4.680247 7.217225 3.372224 7.354259 4.237613 40 H 4.581643 8.524825 2.163075 9.987066 5.829759 41 H 5.641573 9.388893 2.141564 9.781129 5.299662 42 H 1.081186 6.862541 4.882248 8.274457 3.152496 43 H 7.558063 1.079927 9.796979 2.941671 8.488661 44 H 3.135930 8.551849 5.751156 8.775393 1.080509 45 H 9.163453 2.726819 11.317344 2.162018 9.695190 46 H 7.455782 4.031219 8.803500 2.146726 7.219585 47 H 10.969831 5.068019 13.169680 3.406306 11.139854 48 H 9.611221 5.890356 11.100862 3.406729 9.087093 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805458 6.152692 8.075673 7.531713 8.391817 33 H 5.793306 4.972663 6.892872 6.217025 7.073937 34 H 7.003643 6.440581 8.236098 7.761892 8.569086 35 H 6.184207 4.662893 7.124698 5.846268 6.978733 36 H 7.651205 6.349761 8.708937 7.585345 8.679112 37 H 6.461361 5.534661 7.555025 6.775415 7.690697 38 H 6.962345 5.267816 7.825251 6.357846 7.561290 39 H 8.745062 6.945641 9.631577 8.025266 9.311009 40 H 11.157986 10.231100 12.393778 11.563085 12.578294 41 H 11.162395 9.422326 12.094471 10.502112 11.793589 42 H 9.288511 8.601691 10.444550 9.837263 10.692735 43 H 2.915987 4.304272 4.246656 5.302425 5.276814 44 H 9.947529 8.449249 10.721022 9.341863 10.443037 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874845 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399597 3.328943 0.000000 34 H 9.947796 2.561955 1.782522 0.000000 35 H 8.227314 3.061646 4.270107 4.699878 0.000000 36 H 9.963706 2.502274 4.748160 4.521658 1.777465 37 H 9.003298 2.488041 4.909277 4.831443 1.774747 38 H 8.741806 4.038729 2.568322 3.507205 3.450933 39 H 10.468002 4.301447 4.513824 4.670692 3.444670 40 H 13.943334 4.520775 6.127508 4.696194 6.453141 41 H 12.943788 5.786139 6.577153 6.217230 5.484373 42 H 12.001826 4.678400 3.636345 2.534593 6.707237 43 H 6.618863 5.166485 4.632389 5.207306 5.932829 44 H 11.473973 6.864976 4.778355 5.186518 7.124874 45 H 4.587331 6.825696 5.997567 7.007538 6.639602 46 H 4.600626 5.592893 4.469242 5.940783 3.822557 47 H 2.674411 8.950978 7.787463 9.076095 8.139403 48 H 2.673186 8.068181 6.702777 8.301804 6.074651 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964129 4.801384 0.000000 39 H 3.096282 4.633118 2.389500 0.000000 40 H 4.974713 6.200473 5.988230 4.955803 0.000000 41 H 4.460771 6.230381 4.724364 2.501723 4.297704 42 H 6.205026 6.991423 4.582134 5.346074 4.212809 43 H 6.842647 5.654764 6.600758 8.272184 9.365795 44 H 7.148666 8.296917 3.767895 4.598417 6.605084 45 H 7.950868 6.661068 7.482297 9.248855 11.196949 46 H 5.533796 4.945444 4.346636 5.923802 9.469174 47 H 9.689169 8.460514 8.859470 10.691161 13.301593 48 H 7.840899 7.199174 6.450439 8.003908 11.903133 41 42 43 44 45 41 H 0.000000 42 H 6.127692 0.000000 43 H 10.431290 7.513842 0.000000 44 H 5.502438 4.168940 9.341245 0.000000 45 H 11.600562 9.311231 2.266904 10.393194 0.000000 46 H 8.400478 8.023718 4.774179 7.655937 4.295453 47 H 13.147591 11.272162 4.702557 11.668250 2.461197 48 H 10.446479 10.256985 6.322308 9.331650 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307335039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2402 727. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000883 -0.000003442 -0.000002039 2 9 0.000000534 -0.000002435 -0.000000074 3 9 -0.000000269 0.000001288 0.000000684 4 8 -0.000000361 0.000001446 0.000000653 5 7 0.000000068 -0.000001187 0.000002868 6 7 0.000000471 -0.000000238 -0.000001642 7 7 -0.000000030 0.000000509 0.000004018 8 7 0.000000283 -0.000000855 0.000005582 9 7 -0.000000436 0.000002799 -0.000001175 10 6 0.000000057 0.000000018 0.000000269 11 6 0.000000129 -0.000000381 -0.000001620 12 6 0.000000203 -0.000001412 0.000001470 13 6 -0.000000034 0.000000382 0.000000360 14 6 -0.000000046 0.000000978 -0.000002744 15 6 0.000000068 -0.000000921 -0.000001447 16 6 0.000000048 -0.000000913 0.000000253 17 6 -0.000000534 0.000001936 0.000000563 18 6 0.000000450 -0.000001181 -0.000001537 19 6 0.000000077 -0.000000595 0.000000189 20 6 -0.000000560 0.000002239 0.000000850 21 6 -0.000000114 -0.000002034 0.000003909 22 6 0.000000674 -0.000002563 -0.000002096 23 6 -0.000000175 0.000000996 0.000000538 24 6 0.000000077 -0.000000355 -0.000001614 25 6 -0.000000673 -0.000000480 0.000005103 26 6 0.000000289 -0.000001066 -0.000002053 27 6 -0.000000215 0.000001223 -0.000001021 28 6 0.000000160 -0.000000286 -0.000001887 29 6 -0.000000319 0.000002050 -0.000000946 30 6 -0.000000052 0.000001340 -0.000001458 31 6 -0.000000559 0.000001990 -0.000001175 32 1 0.000000395 -0.000001450 -0.000001887 33 1 0.000000209 -0.000001422 0.000001589 34 1 0.000000448 -0.000002617 0.000001073 35 1 -0.000000251 0.000002030 -0.000002405 36 1 -0.000000155 0.000001487 -0.000002684 37 1 0.000000109 0.000000659 -0.000004015 38 1 -0.000000438 0.000001561 0.000001909 39 1 -0.000000638 0.000002907 0.000000853 40 1 0.000000343 -0.000001597 0.000000102 41 1 -0.000000771 0.000003485 0.000001045 42 1 0.000000409 -0.000003168 0.000003532 43 1 0.000000849 -0.000003727 -0.000002138 44 1 -0.000000577 0.000001031 0.000006258 45 1 0.000000651 -0.000002314 -0.000002434 46 1 -0.000000341 0.000001896 -0.000000797 47 1 0.000000332 -0.000000927 -0.000002203 48 1 -0.000000667 0.000003315 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000101 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 2.27D-12 DEPred=-7.15D-12 R=-3.18D-01 Trust test=-3.18D-01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.82086453D-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: 0.14161 0.85839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 0.00000 1.87175 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 -0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94108 0.00000 -0.00000 0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 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0.00000 -0.82161 D7 1.30042 -0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02896 -0.00000 0.00000 -0.00000 -0.00000 3.02896 D9 0.01400 -0.00000 -0.00000 0.00000 -0.00000 0.01399 D10 -1.01983 0.00000 0.00000 -0.00000 0.00000 -1.01983 D11 1.05757 0.00000 0.00000 -0.00000 0.00000 1.05757 D12 3.12688 -0.00000 0.00000 -0.00000 0.00000 3.12688 D13 1.96657 0.00000 0.00001 -0.00001 0.00000 1.96657 D14 -2.23922 0.00000 0.00001 -0.00001 0.00000 -2.23922 D15 -0.16991 0.00000 0.00001 -0.00001 0.00000 -0.16991 D16 -0.01981 -0.00000 -0.00000 -0.00000 -0.00000 -0.01981 D17 3.12901 0.00000 0.00000 -0.00000 0.00000 3.12901 D18 -3.01908 -0.00000 -0.00000 0.00000 -0.00000 -3.01908 D19 0.12974 0.00000 -0.00000 0.00000 -0.00000 0.12974 D20 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D21 3.14041 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D22 -0.00052 0.00000 0.00000 -0.00000 0.00000 -0.00052 D23 -3.13489 0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 -0.00405 0.00000 0.00000 -0.00000 0.00000 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D43 1.25780 -0.00000 -0.00000 0.00000 -0.00000 1.25780 D44 -0.85350 0.00000 -0.00000 0.00000 -0.00000 -0.85350 D45 -0.83213 0.00000 -0.00000 0.00000 -0.00000 -0.83213 D46 -2.91256 0.00000 -0.00000 0.00000 -0.00000 -2.91256 D47 1.25933 0.00000 -0.00000 0.00000 -0.00000 1.25933 D48 -3.04281 0.00000 -0.00000 -0.00000 -0.00000 -3.04281 D49 0.09997 0.00000 0.00000 -0.00000 -0.00000 0.09997 D50 1.18203 -0.00000 -0.00000 -0.00000 -0.00000 1.18203 D51 -1.95837 -0.00000 0.00000 -0.00000 -0.00000 -1.95837 D52 -0.93679 0.00000 -0.00000 -0.00000 -0.00000 -0.93679 D53 2.20600 0.00000 -0.00000 -0.00000 -0.00000 2.20599 D54 1.10601 -0.00000 0.00000 -0.00000 0.00000 1.10601 D55 -0.99515 -0.00000 0.00000 -0.00000 0.00000 -0.99515 D56 -3.08743 -0.00000 0.00000 -0.00000 0.00000 -3.08743 D57 -1.06322 0.00000 0.00000 -0.00000 0.00000 -1.06322 D58 3.11880 0.00000 0.00000 -0.00000 0.00000 3.11880 D59 1.02653 0.00000 0.00000 -0.00000 0.00000 1.02653 D60 -3.12899 -0.00000 0.00000 -0.00000 0.00000 -3.12899 D61 1.05303 -0.00000 0.00000 -0.00000 0.00000 1.05303 D62 -1.03924 -0.00000 0.00000 -0.00000 0.00000 -1.03924 D63 1.86191 -0.00000 0.00000 -0.00000 -0.00000 1.86191 D64 -1.28312 -0.00000 -0.00000 0.00000 -0.00000 -1.28312 D65 -2.25654 -0.00000 0.00000 -0.00000 -0.00000 -2.25654 D66 0.88162 -0.00000 -0.00000 0.00000 -0.00000 0.88161 D67 -0.17298 -0.00000 0.00000 -0.00000 -0.00000 -0.17298 D68 2.96518 0.00000 -0.00000 0.00000 -0.00000 2.96518 D69 0.00758 -0.00000 -0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D71 -3.13515 -0.00000 -0.00000 0.00000 0.00000 -3.13515 D72 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D73 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14051 D74 0.00769 0.00000 -0.00000 0.00000 0.00000 0.00769 D75 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D77 3.13594 -0.00000 0.00000 -0.00000 -0.00000 3.13594 D78 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13698 -0.00000 -0.00000 0.00000 -0.00000 -3.13698 D81 0.00139 -0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00699 0.00000 -0.00000 0.00000 0.00000 -0.00699 D85 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00515 D86 -3.12666 0.00000 -0.00000 -0.00000 -0.00000 -3.12666 D87 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95720 -0.00000 -0.00002 -0.00000 -0.00002 -2.95723 D90 0.18445 -0.00000 -0.00002 -0.00000 -0.00002 0.18443 D91 0.19252 -0.00000 -0.00002 -0.00000 -0.00002 0.19249 D92 -2.94901 -0.00000 -0.00002 -0.00000 -0.00002 -2.94904 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 -0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 -0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 -0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12062 -0.00000 -0.00000 -0.00000 -0.00000 -3.12063 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.006359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550209 2.613114 2 9 0 -3.555638 -0.925040 1.740165 3 9 0 -6.938568 -0.986908 -1.491863 4 8 0 -0.783425 0.307268 -1.221407 5 7 0 -2.204354 2.004704 0.784764 6 7 0 1.569343 -1.036719 0.238611 7 7 0 -1.995102 2.742734 -0.324965 8 7 0 -3.830422 3.466179 0.764819 9 7 0 8.697225 0.779575 -1.731500 10 6 0 -1.506736 -0.179294 -0.116404 11 6 0 -0.867493 -1.537581 0.291269 12 6 0 -1.388219 0.834177 1.047336 13 6 0 -2.976245 -0.397456 -0.489805 14 6 0 -0.783596 -2.491043 -0.903341 15 6 0 0.498882 -1.349169 0.899723 16 6 0 -3.934663 -0.764738 0.452954 17 6 0 -3.420153 -0.237152 -1.803063 18 6 0 2.669324 -0.932461 1.066504 19 6 0 -5.270033 -0.968937 0.152498 20 6 0 -4.751856 -0.433007 -2.158327 21 6 0 -3.307300 2.438478 1.413045 22 6 0 2.416522 -1.173437 2.389564 23 6 0 -5.651664 -0.795636 -1.169317 24 6 0 3.974132 -0.574147 0.479263 25 6 0 -2.994018 3.608050 -0.292433 26 6 0 5.158286 -0.666318 1.223008 27 6 0 4.034618 -0.132237 -0.848703 28 6 0 6.375594 -0.317001 0.660443 29 6 0 5.247466 0.218091 -1.422671 30 6 0 6.421307 0.127367 -0.666625 31 6 0 7.681996 0.488621 -1.256372 32 1 0 -1.519272 -1.969127 1.058056 33 1 0 -0.343970 1.144549 1.132531 34 1 0 -1.719492 0.407378 1.993871 35 1 0 -0.125533 -2.073288 -1.665971 36 1 0 -1.773748 -2.651121 -1.336000 37 1 0 -0.383477 -3.455184 -0.582662 38 1 0 -1.026871 1.242009 -1.341418 39 1 0 -2.694948 0.040077 -2.559033 40 1 0 -5.980307 -1.249781 0.919855 41 1 0 -5.093315 -0.309582 -3.178868 42 1 0 -3.675429 1.985384 2.323072 43 1 0 3.095861 -1.143131 3.228504 44 1 0 -3.115510 4.364831 -1.054025 45 1 0 5.135505 -1.024620 2.246353 46 1 0 3.117824 -0.065048 -1.422312 47 1 0 7.289742 -0.391532 1.238411 48 1 0 5.291168 0.562247 -2.449872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741155 4.679107 0.000000 4 O 4.531033 4.239654 6.295540 0.000000 5 N 4.975617 3.364841 6.045291 2.987482 0.000000 6 N 2.561240 5.341589 8.682256 3.077901 4.877431 7 N 5.885756 4.489165 6.301566 2.864134 1.349064 8 N 7.045242 4.506618 5.880746 4.817469 2.186414 9 N 9.345175 12.848768 15.737087 9.506103 11.255086 10 C 3.802556 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569861 2.876206 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826785 14 C 3.953182 4.138202 6.363368 2.816330 5.007993 15 C 1.744521 4.162375 7.820907 2.981156 4.309196 16 C 5.225501 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611926 3.610847 2.754461 3.633309 18 C 2.534987 6.261312 9.942826 4.323533 5.697285 19 C 6.536944 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592819 21 C 5.820461 3.388500 5.775627 4.225203 1.341412 22 C 1.715253 6.012497 10.130052 5.046905 5.833391 23 C 7.480777 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642673 11.096969 5.128696 6.702052 25 C 7.009186 4.999577 6.173470 4.079813 2.086778 26 C 4.698378 8.733090 12.401901 6.498227 7.844417 27 C 4.972926 8.058708 11.025195 4.852382 6.794079 28 C 6.073655 10.008241 13.503633 7.428501 8.889392 29 C 6.290334 9.423637 12.245662 6.034907 7.974609 30 C 6.755899 10.316959 13.431637 7.228299 8.946114 31 C 8.189581 11.715891 14.696718 8.467436 10.208069 32 H 2.789337 2.387924 6.069235 3.304451 4.041702 33 H 3.266273 3.868751 7.410754 2.536767 2.078903 34 H 3.217821 2.282792 6.429084 3.350262 2.061184 35 H 4.400579 4.968487 6.901302 2.509484 5.192073 36 H 4.818513 3.951871 5.428560 3.121848 5.134176 37 H 3.891690 4.675443 7.063161 3.837187 5.915727 38 H 5.159568 4.537281 6.319720 0.973349 2.547317 39 H 6.419041 4.489470 4.494647 2.348309 3.909146 40 H 6.954448 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423319 42 H 5.678139 2.970639 5.834066 4.872688 2.128573 43 H 2.451378 6.819469 11.090357 6.078999 6.631214 44 H 7.964982 5.998662 6.591553 4.682996 3.127547 45 H 4.424013 8.706441 12.639577 6.988063 8.073821 46 H 4.904934 7.434780 10.098796 3.924121 6.122143 47 H 6.774503 10.870081 14.500126 8.468474 9.802327 48 H 7.116491 9.901233 12.364630 6.202807 8.290139 6 7 8 9 10 6 N 0.000000 7 N 5.225625 0.000000 8 N 7.050564 2.253753 0.000000 9 N 7.614917 10.961669 13.053406 0.000000 10 C 3.213017 2.969890 4.411977 10.375393 0.000000 11 C 2.488334 4.469043 5.834451 10.047121 1.555562 12 C 3.591861 2.427778 3.601611 10.461410 1.547727 13 C 4.647754 3.294026 4.151070 11.798182 1.531822 14 C 2.992563 5.403211 6.895970 10.063238 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534487 16 C 5.514889 4.082820 4.243676 12.912062 2.561590 17 C 5.450029 3.618738 4.525152 12.160169 2.551339 18 C 1.380664 6.099190 7.854028 6.862615 4.405225 19 C 6.840254 4.972891 4.702943 14.201797 3.854640 20 C 6.787293 4.587619 4.959585 13.510378 3.842477 21 C 6.102290 2.198889 1.322884 12.519934 3.526184 22 C 2.315815 6.493649 7.949222 7.761743 4.760267 23 C 7.360932 5.157852 5.022039 14.446035 4.320756 24 C 2.460670 6.876063 8.793000 5.387730 5.527264 25 C 6.533005 1.321992 1.355537 12.114304 4.072710 26 C 3.739885 8.073959 9.903754 4.831544 6.815697 27 C 2.842169 6.700544 8.798347 4.832249 5.589730 28 C 4.878113 8.966692 10.885133 3.509108 7.921716 29 C 4.226464 7.748134 9.886519 3.508771 6.890827 30 C 5.071105 8.820023 10.876334 2.595985 7.953027 31 C 6.475042 9.979718 12.061793 1.158054 9.283234 32 H 3.328726 4.933639 5.913540 10.941380 2.140798 33 H 3.036082 2.721163 4.204822 9.491001 2.159728 34 H 3.997848 3.302551 3.914442 11.069097 2.200615 35 H 2.752183 5.337383 7.093704 9.272766 2.809999 36 H 4.032610 5.492254 6.787099 11.025759 2.769231 37 H 3.215115 6.409207 7.848720 10.085244 3.494362 38 H 3.798608 2.054951 4.152477 9.742897 1.936758 39 H 5.212531 3.575640 4.906676 11.446103 2.725144 40 H 7.583318 5.776817 5.185203 15.052506 4.715148 41 H 7.523224 5.201953 5.603922 13.908994 4.717967 42 H 6.402009 3.226325 2.155210 13.075783 3.916644 43 H 3.358726 7.324274 8.676916 7.724877 5.770727 44 H 7.266051 2.101914 2.151016 12.363404 4.910841 45 H 4.092516 8.464643 10.136571 5.635982 7.100462 46 H 2.469940 5.935471 8.095136 5.651433 4.806766 47 H 5.842845 9.923512 11.779825 3.488964 8.902729 48 H 4.861750 7.896802 10.098042 3.487767 7.225403 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059710 0.000000 15 C 1.507546 2.889627 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840428 4.494161 17 C 3.548721 3.660775 1.395492 3.583428 4.888811 18 C 3.670999 4.425498 5.880542 4.269909 2.216366 19 C 4.441281 4.372692 2.449614 4.853835 5.829520 20 C 4.723228 4.816232 2.436807 4.643015 6.145021 21 C 4.797925 2.527923 3.431174 6.002908 5.394144 22 C 3.914102 4.506456 6.162373 4.777035 2.434717 23 C 5.056885 5.074130 2.788933 5.161708 6.512798 24 C 4.940130 5.573231 7.019833 5.312444 3.585360 25 C 5.598244 3.473894 4.010405 6.515988 6.180260 26 C 6.159322 6.718562 8.317247 6.569394 4.720258 27 C 5.225440 5.825469 7.025052 5.364899 4.127875 28 C 7.354483 7.858225 9.422656 7.643683 5.971463 29 C 6.588831 7.107237 8.299311 6.631955 5.513516 30 C 7.537653 8.026577 9.413856 7.669598 6.301485 31 C 8.921572 9.364577 10.722447 8.981608 7.721616 32 H 1.094993 2.806387 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189938 2.642581 34 H 2.721694 1.089874 2.897556 4.203639 3.033777 35 H 2.160619 4.172501 3.509749 1.090490 2.738070 36 H 2.170086 4.239838 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722374 38 H 3.227567 2.450112 2.685731 3.766533 3.750312 39 H 3.735347 3.917146 2.133605 3.577870 4.908518 40 H 5.159343 5.044443 3.426075 5.645403 6.479983 41 H 5.604231 5.735566 3.423561 5.339519 6.999165 42 H 4.942065 2.860787 3.752208 6.229834 5.529018 43 H 4.948850 5.364160 7.159072 5.825736 3.494277 44 H 6.457698 4.456991 4.797616 7.243171 7.037810 45 H 6.334151 6.888523 8.583728 6.863434 4.839113 46 H 4.581208 5.216531 6.173957 4.623404 3.728226 47 H 8.291622 8.766179 10.410440 8.612424 6.866408 48 H 7.060611 7.544443 8.550614 6.972596 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767540 0.000000 19 C 1.383902 2.789585 7.991879 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402345 4.185102 6.870470 4.129379 4.804879 22 C 6.652446 7.247173 1.368380 8.008084 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911135 7.745840 1.475048 9.258360 9.116999 25 C 4.534500 4.153212 7.384876 5.130986 4.785572 26 C 9.126028 9.106640 2.508038 10.487488 10.473718 27 C 8.099618 7.516344 2.484433 9.395691 8.888628 28 C 10.322060 10.101085 3.778904 11.674916 11.479507 29 C 9.423132 8.687898 3.763851 10.700840 10.047466 30 C 10.454445 9.913561 4.266655 11.771163 11.286220 31 C 11.808450 11.139270 5.704570 13.109709 12.500545 32 H 2.766011 3.846959 4.314983 3.986054 4.811901 33 H 4.123140 4.470986 3.660365 5.449164 5.722578 34 H 2.941984 4.210032 4.681547 4.229804 5.209820 35 H 4.551001 3.774217 4.071748 5.567073 4.933133 36 H 3.380584 2.959062 5.335419 4.155644 3.803338 37 H 4.574049 4.589827 4.289927 5.531755 5.540669 38 H 3.962582 2.851111 4.918157 5.012434 4.165157 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839240 2.167384 8.869595 3.400585 1.083204 42 H 3.335823 4.693593 7.095680 3.997770 5.204829 43 H 7.568033 8.282264 2.213721 8.915174 9.545098 44 H 5.408741 4.672484 8.125408 5.877648 5.188098 45 H 9.249420 9.498272 2.735432 10.614262 10.840255 46 H 7.331014 6.551316 2.673530 8.582144 7.912584 47 H 11.258041 11.134462 4.655150 12.619848 12.511580 48 H 9.762338 8.771802 4.633909 10.984344 10.096428 21 22 23 24 25 21 C 0.000000 22 C 6.838249 0.000000 23 C 4.756482 8.826323 0.000000 24 C 7.935182 2.536641 9.768461 0.000000 25 C 2.091578 7.702575 5.217705 8.163419 0.000000 26 C 9.018981 3.022465 11.072260 1.401382 9.328818 27 C 8.101102 3.766790 9.714265 1.400870 7.981285 28 C 10.095421 4.404270 12.175058 2.421976 10.203119 29 C 9.281995 4.948103 10.949103 2.422059 8.982835 30 C 10.213327 5.202949 12.118632 2.791745 10.045074 31 C 11.475729 6.616684 13.395648 4.229676 11.164108 32 H 4.769701 4.230426 4.838898 5.697232 5.924829 33 H 3.245653 3.817526 6.102002 4.693260 3.888716 34 H 2.642699 4.445465 5.187964 5.972837 4.134719 35 H 6.321393 4.870229 5.693608 4.863816 6.510946 36 H 5.984400 5.798425 4.302190 6.375509 6.461834 37 H 6.875088 4.677658 5.930527 5.330742 7.535810 38 H 3.770804 5.622415 5.056711 5.623463 3.250875 39 H 4.680246 7.217226 3.372224 7.354261 4.237611 40 H 4.581644 8.524823 2.163075 9.987065 5.829759 41 H 5.641573 9.388893 2.141564 9.781130 5.299659 42 H 1.081186 6.862538 4.882249 8.274456 3.152496 43 H 7.558061 1.079927 9.796977 2.941672 8.488659 44 H 3.135929 8.551847 5.751155 8.775392 1.080509 45 H 9.163428 2.726816 11.317342 2.162018 9.695164 46 H 7.455810 4.031221 8.803504 2.146726 7.219618 47 H 10.969811 5.068018 13.169679 3.406306 11.139832 48 H 9.611244 5.890358 11.100866 3.406729 9.087121 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805460 6.152690 8.075675 7.531711 8.391817 33 H 5.793293 4.972677 6.892862 6.217037 7.073938 34 H 7.003633 6.440590 8.236090 7.761900 8.569086 35 H 6.184214 4.662882 7.124704 5.846258 6.978731 36 H 7.651212 6.349752 8.708942 7.585336 8.679111 37 H 6.461374 5.534647 7.555034 6.775403 7.690696 38 H 6.962338 5.267826 7.825245 6.357855 7.561291 39 H 8.745062 6.945645 9.631577 8.025270 9.311011 40 H 11.157983 10.231102 12.393776 11.563087 12.578294 41 H 11.162396 9.422329 12.094472 10.502115 11.793591 42 H 9.288497 8.601704 10.444538 9.837274 10.692735 43 H 2.915984 4.304276 4.246655 5.302429 5.276816 44 H 9.947514 8.449267 10.721008 9.341880 10.443039 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399598 3.328943 0.000000 34 H 9.947797 2.561955 1.782522 0.000000 35 H 8.227312 3.061646 4.270106 4.699877 0.000000 36 H 9.963705 2.502274 4.748160 4.521658 1.777465 37 H 9.003296 2.488041 4.909277 4.831443 1.774747 38 H 8.741807 4.038729 2.568322 3.507204 3.450933 39 H 10.468004 4.301447 4.513824 4.670691 3.444672 40 H 13.943334 4.520774 6.127507 4.696194 6.453142 41 H 12.943790 5.786138 6.577152 6.217229 5.484375 42 H 12.001826 4.678401 3.636345 2.534594 6.707238 43 H 6.618865 5.166484 4.632388 5.207304 5.932829 44 H 11.473975 6.864975 4.778355 5.186518 7.124873 45 H 4.587331 6.825701 5.997545 7.007521 6.639616 46 H 4.600625 5.592888 4.469269 5.940801 3.822534 47 H 2.674411 8.950981 7.787446 9.076082 8.139413 48 H 2.673186 8.068178 6.702795 8.301818 6.074635 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801384 0.000000 39 H 3.096283 4.633119 2.389500 0.000000 40 H 4.974714 6.200473 5.988231 4.955803 0.000000 41 H 4.460773 6.230383 4.724365 2.501723 4.297704 42 H 6.205028 6.991424 4.582134 5.346074 4.212811 43 H 6.842647 5.654765 6.600757 8.272185 9.365792 44 H 7.148665 8.296916 3.767894 4.598414 6.605084 45 H 7.950882 6.661090 7.482285 9.248855 11.196945 46 H 5.533778 4.945417 4.346658 5.923809 9.469178 47 H 9.689178 8.460529 8.859460 10.691160 13.301589 48 H 7.840884 7.199153 6.450454 8.003913 11.903136 41 42 43 44 45 41 H 0.000000 42 H 6.127692 0.000000 43 H 10.431290 7.513839 0.000000 44 H 5.502436 4.168940 9.341243 0.000000 45 H 11.600563 9.311206 2.266895 10.393168 0.000000 46 H 8.400481 8.023743 4.774184 7.655972 4.295454 47 H 13.147592 11.272142 4.702554 11.668227 2.461196 48 H 10.446482 10.257005 6.322313 9.331681 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307221287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1530 412. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1447 732. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000816 -0.000003403 -0.000002047 2 9 0.000000495 -0.000002415 -0.000000122 3 9 -0.000000307 0.000001279 0.000000666 4 8 -0.000000368 0.000001446 0.000000678 5 7 0.000000016 -0.000001135 0.000003012 6 7 0.000000263 -0.000000305 -0.000001563 7 7 -0.000000202 0.000000246 0.000004020 8 7 -0.000000031 -0.000001133 0.000005362 9 7 -0.000000493 0.000002755 -0.000001166 10 6 -0.000000003 0.000000002 0.000000289 11 6 0.000000174 -0.000000413 -0.000001553 12 6 0.000000196 -0.000001349 0.000001477 13 6 -0.000000112 0.000000357 0.000000345 14 6 -0.000000043 0.000001004 -0.000002742 15 6 0.000000210 -0.000000905 -0.000001574 16 6 0.000000169 -0.000000878 0.000000180 17 6 -0.000000442 0.000001926 0.000000696 18 6 0.000000401 -0.000001190 -0.000001699 19 6 0.000000122 -0.000000597 0.000000268 20 6 -0.000000522 0.000002249 0.000000792 21 6 0.000000190 -0.000002046 0.000003940 22 6 0.000000691 -0.000002570 -0.000001976 23 6 -0.000000232 0.000000985 0.000000554 24 6 0.000000143 -0.000000338 -0.000001616 25 6 -0.000000424 -0.000000029 0.000005251 26 6 0.000000309 -0.000001151 -0.000002050 27 6 -0.000000228 0.000001323 -0.000001023 28 6 0.000000188 -0.000000410 -0.000001831 29 6 -0.000000455 0.000002148 -0.000000970 30 6 -0.000000192 0.000001279 -0.000001386 31 6 -0.000000284 0.000002113 -0.000001273 32 1 0.000000426 -0.000001440 -0.000001922 33 1 0.000000185 -0.000001430 0.000001594 34 1 0.000000471 -0.000002588 0.000001033 35 1 -0.000000265 0.000002013 -0.000002396 36 1 -0.000000145 0.000001484 -0.000002685 37 1 0.000000109 0.000000657 -0.000004021 38 1 -0.000000432 0.000001540 0.000001888 39 1 -0.000000651 0.000002899 0.000000844 40 1 0.000000325 -0.000001595 0.000000100 41 1 -0.000000788 0.000003477 0.000001025 42 1 0.000000415 -0.000003145 0.000003487 43 1 0.000000894 -0.000003718 -0.000002095 44 1 -0.000000594 0.000001035 0.000006234 45 1 0.000000656 -0.000002412 -0.000002469 46 1 -0.000000351 0.000001985 -0.000000757 47 1 0.000000361 -0.000001019 -0.000002244 48 1 -0.000000663 0.000003412 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000054 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.27D-11 DEPred=-4.01D-11 R= 3.18D-01 Trust test= 3.18D-01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-7.06047785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66320 0.33680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 -0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 -0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 -0.00000 0.00000 0.00000 1.89553 A36 1.98878 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3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.231846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550222 2.613112 2 9 0 -3.555638 -0.925036 1.740168 3 9 0 -6.938570 -0.986910 -1.491857 4 8 0 -0.783427 0.307264 -1.221411 5 7 0 -2.204351 2.004705 0.784758 6 7 0 1.569342 -1.036722 0.238611 7 7 0 -1.995101 2.742730 -0.324975 8 7 0 -3.830410 3.466189 0.764819 9 7 0 8.697222 0.779587 -1.731495 10 6 0 -1.506736 -0.179295 -0.116406 11 6 0 -0.867494 -1.537583 0.291268 12 6 0 -1.388217 0.834178 1.047332 13 6 0 -2.976246 -0.397458 -0.489805 14 6 0 -0.783598 -2.491046 -0.903342 15 6 0 0.498881 -1.349172 0.899722 16 6 0 -3.934663 -0.764737 0.452956 17 6 0 -3.420156 -0.237156 -1.803062 18 6 0 2.669323 -0.932465 1.066504 19 6 0 -5.270034 -0.968936 0.152502 20 6 0 -4.751859 -0.433012 -2.158325 21 6 0 -3.307290 2.438487 1.413044 22 6 0 2.416521 -1.173442 2.389563 23 6 0 -5.651666 -0.795638 -1.169313 24 6 0 3.974131 -0.574148 0.479264 25 6 0 -2.994014 3.608050 -0.292441 26 6 0 5.158285 -0.666327 1.223006 27 6 0 4.034616 -0.132226 -0.848698 28 6 0 6.375594 -0.317007 0.660443 29 6 0 5.247463 0.218104 -1.422664 30 6 0 6.421305 0.127373 -0.666621 31 6 0 7.681994 0.488631 -1.256367 32 1 0 -1.519273 -1.969128 1.058055 33 1 0 -0.343968 1.144549 1.132526 34 1 0 -1.719490 0.407381 1.993867 35 1 0 -0.125532 -2.073293 -1.665970 36 1 0 -1.773749 -2.651121 -1.336002 37 1 0 -0.383481 -3.455187 -0.582661 38 1 0 -1.026873 1.242005 -1.341423 39 1 0 -2.694951 0.040070 -2.559034 40 1 0 -5.980307 -1.249778 0.919861 41 1 0 -5.093319 -0.309590 -3.178865 42 1 0 -3.675415 1.985399 2.323076 43 1 0 3.095860 -1.143136 3.228504 44 1 0 -3.115506 4.364829 -1.054035 45 1 0 5.135506 -1.024639 2.246349 46 1 0 3.117821 -0.065031 -1.422305 47 1 0 7.289742 -0.391544 1.238408 48 1 0 5.291163 0.562270 -2.449863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531040 4.239654 6.295540 0.000000 5 N 4.975627 3.364842 6.045293 2.987481 0.000000 6 N 2.561240 5.341588 8.682256 3.077903 4.877429 7 N 5.885767 4.489164 6.301564 2.864131 1.349064 8 N 7.045251 4.506624 5.880760 4.817471 2.186414 9 N 9.345175 12.848764 15.737088 9.506102 11.255076 10 C 3.802561 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351436 2.387201 3.818183 12 C 3.569870 2.876206 6.369478 2.406368 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138204 6.363369 2.816329 5.007993 15 C 1.744520 4.162375 7.820906 2.981158 4.309196 16 C 5.225502 1.351396 3.585403 3.725988 3.282359 17 C 6.219733 3.611926 3.610847 2.754460 3.633309 18 C 2.534987 6.261311 9.942826 4.323536 5.697284 19 C 6.536944 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144185 4.592820 21 C 5.820469 3.388506 5.775638 4.225205 1.341412 22 C 1.715253 6.012495 10.130051 5.046909 5.833393 23 C 7.480777 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642671 11.096970 5.128698 6.702048 25 C 7.009196 4.999578 6.173474 4.079812 2.086778 26 C 4.698378 8.733089 12.401902 6.498231 7.844418 27 C 4.972926 8.058705 11.025196 4.852381 6.794068 28 C 6.073654 10.008240 13.503634 7.428504 8.889390 29 C 6.290334 9.423633 12.245663 6.034906 7.974596 30 C 6.755898 10.316956 13.431638 7.228299 8.946106 31 C 8.189581 11.715888 14.696720 8.467435 10.208060 32 H 2.789336 2.387925 6.069233 3.304451 4.041704 33 H 3.266284 3.868750 7.410754 2.536767 2.078903 34 H 3.217830 2.282791 6.429084 3.350262 2.061184 35 H 4.400575 4.968490 6.901306 2.509484 5.192073 36 H 4.818511 3.951875 5.428560 3.121844 5.134175 37 H 3.891685 4.675444 7.063159 3.837187 5.915727 38 H 5.159576 4.537281 6.319720 0.973349 2.547315 39 H 6.419043 4.489470 4.494647 2.348309 3.909146 40 H 6.954447 2.580191 2.608400 5.832409 4.986758 41 H 8.326223 5.190388 2.590311 4.773605 5.423320 42 H 5.678146 2.970649 5.834082 4.872691 2.128573 43 H 2.451379 6.819467 11.090356 6.079002 6.631216 44 H 7.964992 5.998662 6.591556 4.682995 3.127547 45 H 4.424013 8.706441 12.639577 6.988067 8.073826 46 H 4.904933 7.434775 10.098797 3.924117 6.122127 47 H 6.774503 10.870080 14.500127 8.468477 9.802327 48 H 7.116490 9.901228 12.364632 6.202803 8.290122 6 7 8 9 10 6 N 0.000000 7 N 5.225624 0.000000 8 N 7.050563 2.253753 0.000000 9 N 7.614917 10.961661 13.053390 0.000000 10 C 3.213017 2.969888 4.411981 10.375391 0.000000 11 C 2.488334 4.469041 5.834455 10.047121 1.555562 12 C 3.591860 2.427778 3.601611 10.461403 1.547727 13 C 4.647754 3.294024 4.151078 11.798181 1.531823 14 C 2.992564 5.403208 6.895975 10.063241 2.546839 15 C 1.296372 4.946059 6.476780 8.869482 2.534488 16 C 5.514889 4.082818 4.243685 12.912060 2.561590 17 C 5.450030 3.618736 4.525162 12.160170 2.551339 18 C 1.380664 6.099191 7.854025 6.862615 4.405225 19 C 6.840254 4.972890 4.702955 14.201796 3.854640 20 C 6.787294 4.587617 4.959598 13.510380 3.842477 21 C 6.102288 2.198889 1.322884 12.519920 3.526187 22 C 2.315815 6.493653 7.949221 7.761743 4.760268 23 C 7.360933 5.157850 5.022052 14.446036 4.320756 24 C 2.460670 6.876061 8.792994 5.387730 5.527263 25 C 6.533004 1.321992 1.355537 12.114292 4.072710 26 C 3.739885 8.073962 9.903751 4.831544 6.815698 27 C 2.842169 6.700534 8.798333 4.832249 5.589727 28 C 4.878113 8.966693 10.885127 3.509109 7.921716 29 C 4.226464 7.748122 9.886502 3.508771 6.890823 30 C 5.071104 8.820017 10.876322 2.595985 7.953026 31 C 6.475042 9.979711 12.061778 1.158054 9.283232 32 H 3.328726 4.933639 5.913546 10.941380 2.140798 33 H 3.036080 2.721164 4.204819 9.490992 2.159728 34 H 3.997846 3.302551 3.914442 11.069090 2.200615 35 H 2.752182 5.337381 7.093710 9.272767 2.810000 36 H 4.032610 5.492249 6.787105 11.025761 2.769229 37 H 3.215118 6.409205 7.848725 10.085252 3.494362 38 H 3.798610 2.054948 4.152478 9.742895 1.936758 39 H 5.212533 3.575638 4.906686 11.446105 2.725144 40 H 7.583318 5.776816 5.185214 15.052504 4.715148 41 H 7.523226 5.201952 5.603935 13.908997 4.717967 42 H 6.402007 3.226326 2.155210 13.075767 3.916649 43 H 3.358726 7.324278 8.676914 7.724876 5.770728 44 H 7.266051 2.101914 2.151016 12.363392 4.910841 45 H 4.092515 8.464652 10.136573 5.635982 7.100464 46 H 2.469941 5.935455 8.095118 5.651433 4.806761 47 H 5.842844 9.923516 11.779821 3.488964 8.902730 48 H 4.861750 7.896785 10.098021 3.487766 7.225398 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889628 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840430 4.494161 17 C 3.548720 3.660776 1.395492 3.583427 4.888812 18 C 3.670999 4.425498 5.880542 4.269910 2.216366 19 C 4.441280 4.372692 2.449614 4.853837 5.829520 20 C 4.723227 4.816232 2.436807 4.643014 6.145021 21 C 4.797929 2.527923 3.431182 6.002913 5.394145 22 C 3.914102 4.506457 6.162373 4.777035 2.434717 23 C 5.056884 5.074131 2.788933 5.161708 6.512798 24 C 4.940130 5.573228 7.019833 5.312446 3.585360 25 C 5.598244 3.473894 4.010407 6.515989 6.180261 26 C 6.159321 6.718562 8.317248 6.569393 4.720258 27 C 5.225441 5.825460 7.025051 5.364904 4.127875 28 C 7.354483 7.858223 9.422656 7.643683 5.971463 29 C 6.588832 7.107228 8.299309 6.631959 5.513517 30 C 7.537653 8.026571 9.413855 7.669600 6.301485 31 C 8.921573 9.364570 10.722446 8.981611 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642581 34 H 2.721695 1.089874 2.897555 4.203640 3.033777 35 H 2.160619 4.172501 3.509752 1.090490 2.738069 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766532 3.750314 39 H 3.735346 3.917146 2.133604 3.577867 4.908519 40 H 5.159343 5.044443 3.426075 5.645406 6.479982 41 H 5.604230 5.735566 3.423560 5.339518 6.999165 42 H 4.942071 2.860788 3.752218 6.229842 5.529019 43 H 4.948850 5.364162 7.159073 5.825736 3.494277 44 H 6.457698 4.456991 4.797616 7.243171 7.037810 45 H 6.334150 6.888527 8.583729 6.863431 4.839112 46 H 4.581209 5.216518 6.173954 4.623411 3.728226 47 H 8.291621 8.766179 10.410441 8.612422 6.866408 48 H 7.060612 7.544430 8.550612 6.972602 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767542 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402354 4.185111 6.870467 4.129390 4.804890 22 C 6.652445 7.247174 1.368380 8.008082 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911135 7.745841 1.475048 9.258359 9.117001 25 C 4.534502 4.153214 7.384876 5.130988 4.785575 26 C 9.126028 9.106642 2.508038 10.487487 10.473720 27 C 8.099616 7.516345 2.484433 9.395690 8.888630 28 C 10.322060 10.101086 3.778904 11.674916 11.479509 29 C 9.423130 8.687899 3.763851 10.700839 10.047467 30 C 10.454443 9.913563 4.266655 11.771162 11.286222 31 C 11.808448 11.139272 5.704569 13.109708 12.500546 32 H 2.766010 3.846956 4.314983 3.986053 4.811898 33 H 4.123140 4.470986 3.660364 5.449164 5.722578 34 H 2.941983 4.210032 4.681546 4.229803 5.209820 35 H 4.551005 3.774220 4.071746 5.567077 4.933136 36 H 3.380587 2.959058 5.335419 4.155647 3.803336 37 H 4.574049 4.589825 4.289929 5.531755 5.540666 38 H 3.962582 2.851111 4.918160 5.012433 4.165157 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656691 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335836 4.693605 7.095675 3.997785 5.204843 43 H 7.568032 8.282265 2.213721 8.915173 9.545098 44 H 5.408741 4.672485 8.125408 5.877649 5.188100 45 H 9.249420 9.498274 2.735431 10.614261 10.840256 46 H 7.331011 6.551316 2.673530 8.582142 7.912585 47 H 11.258041 11.134465 4.655150 12.619847 12.511582 48 H 9.762335 8.771802 4.633909 10.984342 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756494 8.826322 0.000000 24 C 7.935176 2.536641 9.768461 0.000000 25 C 2.091578 7.702577 5.217709 8.163416 0.000000 26 C 9.018977 3.022465 11.072261 1.401382 9.328819 27 C 8.101088 3.766789 9.714266 1.400870 7.981273 28 C 10.095415 4.404270 12.175059 2.421976 10.203117 29 C 9.281980 4.948102 10.949104 2.422059 8.982821 30 C 10.213315 5.202949 12.118633 2.791745 10.045066 31 C 11.475716 6.616684 13.395649 4.229676 11.164097 32 H 4.769706 4.230426 4.838896 5.697233 5.924830 33 H 3.245650 3.817528 6.102003 4.693256 3.888716 34 H 2.642699 4.445465 5.187964 5.972834 4.134719 35 H 6.321398 4.870227 5.693612 4.863816 6.510946 36 H 5.984406 5.798425 4.302190 6.375510 6.461833 37 H 6.875093 4.677659 5.930525 5.330746 7.535810 38 H 3.770805 5.622420 5.056710 5.623465 3.250874 39 H 4.680254 7.217228 3.372224 7.354263 4.237614 40 H 4.581654 8.524821 2.163075 9.987064 5.829761 41 H 5.641583 9.388894 2.141564 9.781133 5.299663 42 H 1.081186 6.862535 4.882264 8.274448 3.152496 43 H 7.558058 1.079927 9.796976 2.941671 8.488662 44 H 3.135929 8.551850 5.751157 8.775390 1.080509 45 H 9.163429 2.726817 11.317343 2.162018 9.695171 46 H 7.455793 4.031220 8.803504 2.146726 7.219601 47 H 10.969807 5.068018 13.169679 3.406306 11.139833 48 H 9.611225 5.890357 11.100866 3.406729 9.087101 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805460 6.152690 8.075675 7.531711 8.391817 33 H 5.793293 4.972665 6.892860 6.217025 7.073930 34 H 7.003632 6.440581 8.236087 7.761891 8.569080 35 H 6.184211 4.662886 7.124702 5.846262 6.978732 36 H 7.651211 6.349755 8.708942 7.585340 8.679113 37 H 6.461374 5.534657 7.555037 6.775412 7.690702 38 H 6.962342 5.267823 7.825247 6.357850 7.561290 39 H 8.745065 6.945647 9.631580 8.025271 9.311014 40 H 11.157982 10.231100 12.393775 11.563085 12.578293 41 H 11.162398 9.422331 12.094474 10.502118 11.793594 42 H 9.288491 8.601690 10.444530 9.837259 10.692722 43 H 2.915985 4.304275 4.246655 5.302428 5.276815 44 H 9.947516 8.449255 10.721008 9.341867 10.443031 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399589 3.328944 0.000000 34 H 9.947790 2.561958 1.782522 0.000000 35 H 8.227314 3.061646 4.270105 4.699878 0.000000 36 H 9.963707 2.502275 4.748158 4.521660 1.777465 37 H 9.003303 2.488040 4.909277 4.831444 1.774747 38 H 8.741805 4.038729 2.568322 3.507204 3.450934 39 H 10.468006 4.301445 4.513824 4.670691 3.444674 40 H 13.943332 4.520773 6.127508 4.696193 6.453146 41 H 12.943793 5.786136 6.577153 6.217229 5.484378 42 H 12.001811 4.678409 3.636342 2.534593 6.707245 43 H 6.618864 5.166485 4.632390 5.207305 5.932827 44 H 11.473965 6.864976 4.778355 5.186517 7.124873 45 H 4.587331 6.825700 5.997550 7.007524 6.639611 46 H 4.600626 5.592889 4.469253 5.940789 3.822542 47 H 2.674411 8.950980 7.787447 9.076082 8.139410 48 H 2.673186 8.068178 6.702780 8.301806 6.074641 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096276 4.633116 2.389500 0.000000 40 H 4.974718 6.200473 5.988230 4.955803 0.000000 41 H 4.460769 6.230380 4.724365 2.501723 4.297704 42 H 6.205038 6.991432 4.582136 5.346084 4.212826 43 H 6.842647 5.654766 6.600762 8.272186 9.365790 44 H 7.148662 8.296916 3.767892 4.598416 6.605086 45 H 7.950879 6.661087 7.482291 9.248857 11.196944 46 H 5.533783 4.945430 4.346650 5.923809 9.469176 47 H 9.689177 8.460530 8.859464 10.691163 13.301589 48 H 7.840889 7.199166 6.450446 8.003914 11.903134 41 42 43 44 45 41 H 0.000000 42 H 6.127706 0.000000 43 H 10.431291 7.513834 0.000000 44 H 5.502439 4.168940 9.341246 0.000000 45 H 11.600564 9.311205 2.266898 10.393175 0.000000 46 H 8.400484 8.023727 4.774182 7.655955 4.295453 47 H 13.147594 11.272136 4.702555 11.668230 2.461197 48 H 10.446485 10.256986 6.322311 9.331661 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304160478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3534. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3534. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1537 403. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000002725 -0.000001916 2 9 0.000000531 -0.000002423 -0.000000114 3 9 -0.000000313 0.000001279 0.000000653 4 8 -0.000000271 0.000001357 0.000000672 5 7 0.000000163 -0.000001151 0.000003244 6 7 0.000000019 0.000000021 -0.000001541 7 7 -0.000000445 0.000000217 0.000003956 8 7 -0.000000247 -0.000001467 0.000005137 9 7 -0.000000508 0.000002737 -0.000001145 10 6 -0.000000034 -0.000000005 0.000000247 11 6 0.000000215 -0.000000445 -0.000001563 12 6 0.000000231 -0.000001487 0.000001508 13 6 -0.000000085 0.000000333 0.000000414 14 6 -0.000000050 0.000001028 -0.000002739 15 6 0.000000428 -0.000001443 -0.000001764 16 6 0.000000179 -0.000000866 0.000000156 17 6 -0.000000451 0.000001925 0.000000668 18 6 0.000000331 -0.000000988 -0.000001676 19 6 0.000000092 -0.000000619 0.000000249 20 6 -0.000000521 0.000002270 0.000000772 21 6 0.000000182 -0.000001920 0.000003913 22 6 0.000000718 -0.000003102 -0.000001996 23 6 -0.000000236 0.000000986 0.000000598 24 6 0.000000136 -0.000000274 -0.000001601 25 6 -0.000000154 0.000000351 0.000005395 26 6 0.000000390 -0.000001094 -0.000002015 27 6 -0.000000164 0.000001313 -0.000001140 28 6 0.000000187 -0.000000300 -0.000001962 29 6 -0.000000340 0.000002064 -0.000000963 30 6 -0.000000168 0.000001273 -0.000001360 31 6 -0.000000423 0.000002080 -0.000001232 32 1 0.000000398 -0.000001408 -0.000001893 33 1 0.000000217 -0.000001450 0.000001590 34 1 0.000000478 -0.000002598 0.000001058 35 1 -0.000000273 0.000002001 -0.000002408 36 1 -0.000000141 0.000001468 -0.000002690 37 1 0.000000113 0.000000663 -0.000004028 38 1 -0.000000452 0.000001546 0.000001880 39 1 -0.000000661 0.000002921 0.000000837 40 1 0.000000330 -0.000001603 0.000000101 41 1 -0.000000785 0.000003491 0.000001022 42 1 0.000000448 -0.000003155 0.000003456 43 1 0.000000921 -0.000003777 -0.000002060 44 1 -0.000000613 0.000001035 0.000006244 45 1 0.000000645 -0.000002356 -0.000002423 46 1 -0.000000355 0.000001928 -0.000000780 47 1 0.000000325 -0.000000964 -0.000002207 48 1 -0.000000672 0.000003336 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000068 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -2.14D-11 DEPred=-9.23D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.24936981D-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: 0.45355 0.54645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 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 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.366490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758164 -1.550207 2.613117 2 9 0 -3.555640 -0.925040 1.740166 3 9 0 -6.938565 -0.986911 -1.491867 4 8 0 -0.783423 0.307270 -1.221403 5 7 0 -2.204356 2.004705 0.784765 6 7 0 1.569344 -1.036718 0.238613 7 7 0 -1.995100 2.742737 -0.324962 8 7 0 -3.830429 3.466175 0.764810 9 7 0 8.697225 0.779571 -1.731505 10 6 0 -1.506736 -0.179292 -0.116401 11 6 0 -0.867492 -1.537579 0.291273 12 6 0 -1.388221 0.834180 1.047339 13 6 0 -2.976244 -0.397456 -0.489804 14 6 0 -0.783596 -2.491042 -0.903336 15 6 0 0.498883 -1.349167 0.899726 16 6 0 -3.934663 -0.764739 0.452953 17 6 0 -3.420151 -0.237151 -1.803062 18 6 0 2.669325 -0.932460 1.066505 19 6 0 -5.270033 -0.968938 0.152496 20 6 0 -4.751853 -0.433008 -2.158328 21 6 0 -3.307308 2.438475 1.413038 22 6 0 2.416524 -1.173435 2.389565 23 6 0 -5.651662 -0.795638 -1.169319 24 6 0 3.974133 -0.574147 0.479262 25 6 0 -2.994019 3.608049 -0.292437 26 6 0 5.158288 -0.666328 1.223003 27 6 0 4.034617 -0.132228 -0.848701 28 6 0 6.375597 -0.317012 0.660438 29 6 0 5.247464 0.218099 -1.422669 30 6 0 6.421307 0.127366 -0.666627 31 6 0 7.681996 0.488619 -1.256376 32 1 0 -1.519271 -1.969124 1.058061 33 1 0 -0.343973 1.144552 1.132536 34 1 0 -1.719495 0.407381 1.993873 35 1 0 -0.125534 -2.073288 -1.665966 36 1 0 -1.773748 -2.651120 -1.335994 37 1 0 -0.383477 -3.455183 -0.582656 38 1 0 -1.026869 1.242011 -1.341414 39 1 0 -2.694945 0.040078 -2.559032 40 1 0 -5.980308 -1.249784 0.919852 41 1 0 -5.093311 -0.309583 -3.178869 42 1 0 -3.675441 1.985379 2.323063 43 1 0 3.095864 -1.143128 3.228505 44 1 0 -3.115509 4.364831 -1.054029 45 1 0 5.135509 -1.024637 2.246347 46 1 0 3.117821 -0.065031 -1.422306 47 1 0 7.289746 -0.391550 1.238402 48 1 0 5.291164 0.562262 -2.449868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445423 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531033 4.239654 6.295540 0.000000 5 N 4.975621 3.364842 6.045292 2.987482 0.000000 6 N 2.561240 5.341590 8.682255 3.077899 4.877433 7 N 5.885758 4.489168 6.301570 2.864135 1.349064 8 N 7.045248 4.506617 5.880737 4.817465 2.186414 9 N 9.345175 12.848770 15.737083 9.506101 11.255089 10 C 3.802558 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387200 3.818182 12 C 3.569864 2.876207 6.369478 2.406368 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826785 14 C 3.953181 4.138199 6.363365 2.816331 5.007993 15 C 1.744521 4.162377 7.820907 2.981155 4.309197 16 C 5.225504 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611926 3.610847 2.754461 3.633308 18 C 2.534987 6.261315 9.942826 4.323532 5.697288 19 C 6.536947 2.337041 2.342702 4.862712 4.317487 20 C 7.373948 4.107466 2.352166 4.144186 4.592819 21 C 5.820467 3.388497 5.775619 4.225200 1.341412 22 C 1.715253 6.012500 10.130054 5.046904 5.833395 23 C 7.480779 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642676 11.096969 5.128695 6.702056 25 C 7.009189 4.999579 6.173470 4.079811 2.086778 26 C 4.698378 8.733094 12.401901 6.498227 7.844425 27 C 4.972926 8.058709 11.025193 4.852379 6.794077 28 C 6.073655 10.008245 13.503632 7.428501 8.889400 29 C 6.290334 9.423637 12.245658 6.034904 7.974607 30 C 6.755898 10.316961 13.431634 7.228297 8.946117 31 C 8.189581 11.715894 14.696716 8.467434 10.208072 32 H 2.789337 2.387924 6.069236 3.304451 4.041702 33 H 3.266275 3.868751 7.410754 2.536767 2.078903 34 H 3.217827 2.282792 6.429084 3.350262 2.061184 35 H 4.400578 4.968484 6.901298 2.509485 5.192073 36 H 4.818513 3.951867 5.428556 3.121850 5.134175 37 H 3.891688 4.675441 7.063159 3.837187 5.915727 38 H 5.159568 4.537282 6.319721 0.973349 2.547316 39 H 6.419041 4.489471 4.494647 2.348309 3.909145 40 H 6.954452 2.580191 2.608400 5.832409 4.986758 41 H 8.326224 5.190388 2.590311 4.773605 5.423318 42 H 5.678147 2.970633 5.834053 4.872685 2.128573 43 H 2.451379 6.819474 11.090360 6.078997 6.631218 44 H 7.964984 5.998664 6.591555 4.682994 3.127547 45 H 4.424014 8.706447 12.639578 6.988063 8.073832 46 H 4.904933 7.434778 10.098792 3.924115 6.122136 47 H 6.774503 10.870086 14.500126 8.468474 9.802337 48 H 7.116490 9.901232 12.364626 6.202803 8.290134 6 7 8 9 10 6 N 0.000000 7 N 5.225625 0.000000 8 N 7.050566 2.253753 0.000000 9 N 7.614917 10.961669 13.053411 0.000000 10 C 3.213017 2.969891 4.411974 10.375393 0.000000 11 C 2.488334 4.469044 5.834448 10.047120 1.555562 12 C 3.591864 2.427778 3.601611 10.461414 1.547728 13 C 4.647754 3.294029 4.151064 11.798181 1.531822 14 C 2.992563 5.403213 6.895966 10.063237 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534488 16 C 5.514889 4.082824 4.243672 12.912062 2.561590 17 C 5.450028 3.618741 4.525144 12.160166 2.551340 18 C 1.380664 6.099190 7.854032 6.862615 4.405226 19 C 6.840254 4.972896 4.702937 14.201796 3.854640 20 C 6.787291 4.587622 4.959576 13.510374 3.842477 21 C 6.102292 2.198889 1.322884 12.519941 3.526181 22 C 2.315815 6.493650 7.949228 7.761743 4.760268 23 C 7.360931 5.157856 5.022031 14.446033 4.320756 24 C 2.460670 6.876063 8.793005 5.387730 5.527264 25 C 6.533005 1.321992 1.355537 12.114305 4.072709 26 C 3.739885 8.073963 9.903765 4.831544 6.815699 27 C 2.842170 6.700538 8.798345 4.832249 5.589729 28 C 4.878113 8.966696 10.885144 3.509109 7.921718 29 C 4.226464 7.748128 9.886517 3.508771 6.890825 30 C 5.071104 8.820023 10.876339 2.595985 7.953027 31 C 6.475042 9.979718 12.061798 1.158054 9.283234 32 H 3.328726 4.933640 5.913538 10.941379 2.140798 33 H 3.036085 2.721161 4.204823 9.491006 2.159728 34 H 3.997852 3.302552 3.914443 11.069102 2.200615 35 H 2.752183 5.337384 7.093700 9.272765 2.809999 36 H 4.032610 5.492257 6.787092 11.025758 2.769231 37 H 3.215115 6.409208 7.848716 10.085243 3.494362 38 H 3.798607 2.054951 4.152474 9.742896 1.936758 39 H 5.212530 3.575642 4.906668 11.446099 2.725144 40 H 7.583318 5.776822 5.185198 15.052506 4.715148 41 H 7.523222 5.201957 5.603912 13.908989 4.717967 42 H 6.402012 3.226326 2.155210 13.075792 3.916640 43 H 3.358726 7.324274 8.676924 7.724877 5.770727 44 H 7.266051 2.101914 2.151016 12.363403 4.910840 45 H 4.092515 8.464651 10.136587 5.635982 7.100465 46 H 2.469942 5.935460 8.095127 5.651433 4.806763 47 H 5.842844 9.923519 11.779840 3.488964 8.902732 48 H 4.861750 7.896793 10.098036 3.487767 7.225400 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521268 2.530128 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507546 2.889629 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840425 4.494162 17 C 3.548721 3.660775 1.395492 3.583427 4.888811 18 C 3.670999 4.425502 5.880542 4.269909 2.216366 19 C 4.441280 4.372692 2.449614 4.853833 5.829521 20 C 4.723228 4.816232 2.436807 4.643013 6.145021 21 C 4.797923 2.527923 3.431168 6.002904 5.394146 22 C 3.914102 4.506459 6.162374 4.777034 2.434717 23 C 5.056885 5.074130 2.788933 5.161705 6.512798 24 C 4.940130 5.573235 7.019833 5.312444 3.585360 25 C 5.598243 3.473894 4.010404 6.515987 6.180260 26 C 6.159321 6.718569 8.317248 6.569391 4.720258 27 C 5.225441 5.825469 7.025050 5.364902 4.127875 28 C 7.354482 7.858232 9.422656 7.643680 5.971463 29 C 6.588831 7.107237 8.299309 6.631957 5.513517 30 C 7.537653 8.026581 9.413855 7.669597 6.301485 31 C 8.921572 9.364580 10.722446 8.981608 7.721615 32 H 1.094993 2.806386 2.643633 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897556 4.203639 3.033780 35 H 2.160619 4.172502 3.509746 1.090490 2.738070 36 H 2.170086 4.239838 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750311 39 H 3.735348 3.917146 2.133605 3.577870 4.908518 40 H 5.159343 5.044444 3.426075 5.645400 6.479984 41 H 5.604231 5.735566 3.423560 5.339518 6.999165 42 H 4.942062 2.860787 3.752199 6.229828 5.529020 43 H 4.948850 5.364164 7.159074 5.825736 3.494277 44 H 6.457697 4.456991 4.797616 7.243170 7.037809 45 H 6.334149 6.888532 8.583729 6.863429 4.839112 46 H 4.581209 5.216526 6.173953 4.623410 3.728227 47 H 8.291621 8.766187 10.410441 8.612419 6.866407 48 H 7.060612 7.544441 8.550611 6.972599 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402340 4.185094 6.870476 4.129373 4.804871 22 C 6.652449 7.247173 1.368380 8.008086 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911136 7.745838 1.475048 9.258360 9.116998 25 C 4.534500 4.153209 7.384878 5.130986 4.785570 26 C 9.126030 9.106640 2.508038 10.487489 10.473717 27 C 8.099617 7.516341 2.484433 9.395690 8.888625 28 C 10.322062 10.101083 3.778904 11.674917 11.479505 29 C 9.423131 8.687894 3.763851 10.700839 10.047462 30 C 10.454445 9.913559 4.266655 11.771162 11.286217 31 C 11.808450 11.139267 5.704569 13.109708 12.500541 32 H 2.766011 3.846960 4.314983 3.986055 4.811902 33 H 4.123140 4.470986 3.660369 5.449164 5.722578 34 H 2.941983 4.210032 4.681552 4.229804 5.209820 35 H 4.550998 3.774214 4.071747 5.567069 4.933130 36 H 3.380580 2.959061 5.335419 4.155640 3.803336 37 H 4.574046 4.589827 4.289925 5.531753 5.540668 38 H 3.962583 2.851111 4.918155 5.012435 4.165158 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335814 4.693583 7.095687 3.997758 5.204817 43 H 7.568036 8.282265 2.213721 8.915178 9.545099 44 H 5.408742 4.672483 8.125408 5.877650 5.188097 45 H 9.249423 9.498272 2.735431 10.614264 10.840255 46 H 7.331011 6.551311 2.673530 8.582141 7.912579 47 H 11.258044 11.134462 4.655150 12.619850 12.511579 48 H 9.762335 8.771797 4.633909 10.984341 10.096423 21 22 23 24 25 21 C 0.000000 22 C 6.838256 0.000000 23 C 4.756474 8.826324 0.000000 24 C 7.935189 2.536641 9.768460 0.000000 25 C 2.091578 7.702577 5.217705 8.163421 0.000000 26 C 9.018993 3.022465 11.072260 1.401382 9.328825 27 C 8.101101 3.766789 9.714263 1.400870 7.981280 28 C 10.095433 4.404270 12.175058 2.421976 10.203126 29 C 9.281995 4.948103 10.949100 2.422059 8.982830 30 C 10.213334 5.202949 12.118630 2.791745 10.045075 31 C 11.475736 6.616684 13.395646 4.229676 11.164109 32 H 4.769698 4.230426 4.838899 5.697232 5.924828 33 H 3.245655 3.817529 6.102002 4.693265 3.888716 34 H 2.642700 4.445470 5.187964 5.972843 4.134719 35 H 6.321389 4.870229 5.693605 4.863816 6.510944 36 H 5.984394 5.798424 4.302187 6.375509 6.461832 37 H 6.875085 4.677657 5.930525 5.330741 7.535808 38 H 3.770801 5.622414 5.056712 5.623462 3.250872 39 H 4.680239 7.217225 3.372224 7.354258 4.237608 40 H 4.581639 8.524826 2.163075 9.987067 5.829760 41 H 5.641564 9.388893 2.141564 9.781128 5.299657 42 H 1.081186 6.862548 4.882236 8.274464 3.152496 43 H 7.558069 1.079927 9.796979 2.941672 8.488663 44 H 3.135929 8.551848 5.751156 8.775392 1.080509 45 H 9.163444 2.726817 11.317343 2.162018 9.695176 46 H 7.455803 4.031220 8.803500 2.146726 7.219606 47 H 10.969827 5.068019 13.169679 3.406306 11.139842 48 H 9.611240 5.890357 11.100862 3.406729 9.087111 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805460 6.152690 8.075674 7.531711 8.391817 33 H 5.793302 4.972677 6.892870 6.217038 7.073942 34 H 7.003642 6.440591 8.236098 7.761902 8.569092 35 H 6.184211 4.662885 7.124701 5.846260 6.978731 36 H 7.651209 6.349754 8.708939 7.585338 8.679111 37 H 6.461368 5.534651 7.555030 6.775405 7.690694 38 H 6.962339 5.267821 7.825245 6.357850 7.561289 39 H 8.745060 6.945641 9.631575 8.025265 9.311008 40 H 11.157985 10.231101 12.393778 11.563086 12.578295 41 H 11.162394 9.422325 12.094469 10.502110 11.793587 42 H 9.288512 8.601705 10.444553 9.837277 10.692744 43 H 2.915985 4.304275 4.246656 5.302428 5.276816 44 H 9.947520 8.449260 10.721014 9.341874 10.443038 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399603 3.328942 0.000000 34 H 9.947802 2.561954 1.782522 0.000000 35 H 8.227312 3.061646 4.270108 4.699878 0.000000 36 H 9.963704 2.502274 4.748160 4.521657 1.777465 37 H 9.003295 2.488041 4.909277 4.831443 1.774747 38 H 8.741806 4.038729 2.568322 3.507204 3.450934 39 H 10.468000 4.301449 4.513824 4.670691 3.444671 40 H 13.943334 4.520775 6.127508 4.696194 6.453138 41 H 12.943785 5.786140 6.577152 6.217229 5.484372 42 H 12.001835 4.678397 3.636348 2.534594 6.707233 43 H 6.618865 5.166485 4.632391 5.207310 5.932828 44 H 11.473974 6.864975 4.778355 5.186518 7.124871 45 H 4.587331 6.825699 5.997556 7.007532 6.639611 46 H 4.600626 5.592889 4.469264 5.940798 3.822541 47 H 2.674411 8.950980 7.787456 9.076093 8.139409 48 H 2.673186 8.068178 6.702794 8.301817 6.074640 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964130 4.801385 0.000000 39 H 3.096284 4.633120 2.389500 0.000000 40 H 4.974709 6.200470 5.988232 4.955803 0.000000 41 H 4.460772 6.230382 4.724365 2.501723 4.297704 42 H 6.205019 6.991419 4.582131 5.346065 4.212800 43 H 6.842646 5.654764 6.600756 8.272184 9.365796 44 H 7.148664 8.296915 3.767892 4.598412 6.605087 45 H 7.950877 6.661082 7.482288 9.248854 11.196949 46 H 5.533783 4.945425 4.346649 5.923803 9.469176 47 H 9.689174 8.460522 8.859462 10.691158 13.301592 48 H 7.840888 7.199159 6.450447 8.003907 11.903134 41 42 43 44 45 41 H 0.000000 42 H 6.127680 0.000000 43 H 10.431290 7.513851 0.000000 44 H 5.502435 4.168940 9.341245 0.000000 45 H 11.600561 9.311226 2.266898 10.393178 0.000000 46 H 8.400476 8.023738 4.774183 7.655959 4.295454 47 H 13.147589 11.272161 4.702555 11.668236 2.461196 48 H 10.446476 10.257004 6.322311 9.331669 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307219806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2490 1020. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000782 -0.000003293 -0.000002008 2 9 0.000000500 -0.000002412 -0.000000116 3 9 -0.000000299 0.000001287 0.000000677 4 8 -0.000000384 0.000001435 0.000000671 5 7 -0.000000036 -0.000001160 0.000002997 6 7 0.000000223 -0.000000234 -0.000001548 7 7 -0.000000262 0.000000144 0.000003866 8 7 0.000000074 -0.000001096 0.000005409 9 7 -0.000000504 0.000002772 -0.000001145 10 6 0.000000063 -0.000000012 0.000000301 11 6 0.000000143 -0.000000411 -0.000001559 12 6 0.000000200 -0.000001381 0.000001468 13 6 -0.000000115 0.000000377 0.000000344 14 6 -0.000000043 0.000000985 -0.000002764 15 6 0.000000314 -0.000000995 -0.000001627 16 6 0.000000153 -0.000000891 0.000000225 17 6 -0.000000468 0.000001931 0.000000658 18 6 0.000000285 -0.000001137 -0.000001743 19 6 0.000000093 -0.000000592 0.000000231 20 6 -0.000000524 0.000002251 0.000000811 21 6 0.000000197 -0.000001997 0.000004007 22 6 0.000000731 -0.000002698 -0.000001931 23 6 -0.000000222 0.000000985 0.000000543 24 6 0.000000167 -0.000000327 -0.000001617 25 6 -0.000000453 0.000000001 0.000005306 26 6 0.000000342 -0.000001117 -0.000002035 27 6 -0.000000239 0.000001286 -0.000001059 28 6 0.000000162 -0.000000357 -0.000001809 29 6 -0.000000421 0.000002096 -0.000000969 30 6 -0.000000183 0.000001290 -0.000001386 31 6 -0.000000286 0.000002094 -0.000001293 32 1 0.000000420 -0.000001438 -0.000001921 33 1 0.000000194 -0.000001420 0.000001598 34 1 0.000000463 -0.000002601 0.000001032 35 1 -0.000000263 0.000002018 -0.000002390 36 1 -0.000000139 0.000001480 -0.000002683 37 1 0.000000110 0.000000667 -0.000004021 38 1 -0.000000431 0.000001548 0.000001893 39 1 -0.000000637 0.000002895 0.000000852 40 1 0.000000333 -0.000001593 0.000000105 41 1 -0.000000786 0.000003478 0.000001028 42 1 0.000000436 -0.000003121 0.000003486 43 1 0.000000902 -0.000003726 -0.000002091 44 1 -0.000000593 0.000001020 0.000006231 45 1 0.000000646 -0.000002364 -0.000002459 46 1 -0.000000345 0.000001932 -0.000000768 47 1 0.000000356 -0.000000963 -0.000002229 48 1 -0.000000657 0.000003364 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000059 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 1.59D-11 DEPred=-1.37D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-8.09182648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11463 A50 2.12642 -0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 -0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 0.00000 0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 -0.00000 0.00000 0.00000 0.00000 3.12663 D5 -2.90048 0.00000 0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 -0.00000 -0.00000 -0.82161 D7 1.30043 0.00000 0.00000 -0.00000 -0.00000 1.30042 D8 3.02896 0.00000 0.00000 0.00002 0.00002 3.02898 D9 0.01399 0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01983 0.00000 0.00000 0.00002 0.00002 -1.01982 D11 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-0.00000 -0.00000 3.13960 D30 -0.92925 0.00000 0.00000 0.00001 0.00001 -0.92923 D31 1.22418 0.00000 0.00000 0.00001 0.00001 1.22420 D32 -3.00951 -0.00000 0.00000 0.00001 0.00001 -3.00949 D33 -2.99533 0.00000 0.00000 0.00001 0.00001 -2.99532 D34 -0.84190 0.00000 0.00000 0.00001 0.00001 -0.84189 D35 1.20759 0.00000 0.00000 0.00001 0.00001 1.20761 D36 1.16470 0.00000 0.00000 0.00001 0.00001 1.16471 D37 -2.96506 0.00000 0.00000 0.00001 0.00001 -2.96505 D38 -0.91556 -0.00000 0.00000 0.00001 0.00001 -0.91555 D39 1.29046 -0.00000 0.00000 -0.00000 -0.00000 1.29046 D40 -0.78996 0.00000 0.00000 -0.00000 -0.00000 -0.78996 D41 -2.90126 0.00000 0.00000 -0.00000 -0.00000 -2.90126 D42 -2.94496 -0.00000 0.00000 -0.00000 -0.00000 -2.94496 D43 1.25780 -0.00000 0.00000 -0.00000 -0.00000 1.25780 D44 -0.85350 0.00000 0.00000 -0.00000 -0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 -0.00000 -0.00000 -0.83213 D46 -2.91256 0.00000 0.00000 -0.00000 -0.00000 -2.91256 D47 1.25933 0.00000 0.00000 -0.00000 -0.00000 1.25933 D48 -3.04281 0.00000 0.00000 0.00000 0.00000 -3.04281 D49 0.09997 0.00000 0.00000 0.00000 0.00000 0.09998 D50 1.18203 -0.00000 0.00000 0.00000 0.00000 1.18203 D51 -1.95837 -0.00000 0.00000 0.00000 0.00000 -1.95837 D52 -0.93679 0.00000 0.00000 0.00000 0.00000 -0.93679 D53 2.20599 -0.00000 0.00000 0.00000 0.00000 2.20600 D54 1.10601 -0.00000 0.00000 0.00001 0.00001 1.10602 D55 -0.99515 -0.00000 0.00000 0.00001 0.00001 -0.99515 D56 -3.08743 -0.00000 0.00000 0.00001 0.00001 -3.08742 D57 -1.06322 0.00000 0.00000 0.00000 0.00000 -1.06321 D58 3.11880 0.00000 0.00000 0.00001 0.00001 3.11881 D59 1.02653 0.00000 0.00000 0.00000 0.00000 1.02653 D60 -3.12899 0.00000 0.00000 0.00001 0.00001 -3.12898 D61 1.05303 0.00000 0.00000 0.00001 0.00001 1.05304 D62 -1.03924 0.00000 0.00000 0.00001 0.00001 -1.03924 D63 1.86191 -0.00000 0.00000 0.00000 0.00000 1.86191 D64 -1.28312 0.00000 0.00000 0.00000 0.00000 -1.28311 D65 -2.25654 -0.00000 0.00000 0.00000 0.00000 -2.25654 D66 0.88161 0.00000 0.00000 0.00001 0.00001 0.88162 D67 -0.17298 0.00000 0.00000 0.00000 0.00000 -0.17298 D68 2.96518 0.00000 0.00000 0.00000 0.00000 2.96518 D69 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14040 D71 -3.13515 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D72 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D73 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14050 D74 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D77 3.13594 -0.00000 0.00000 0.00000 0.00000 3.13594 D78 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13698 0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12666 0.00000 0.00000 -0.00000 -0.00000 -3.12667 D87 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95722 -0.00000 0.00000 -0.00004 -0.00004 -2.95726 D90 0.18444 -0.00000 0.00000 -0.00004 -0.00004 0.18440 D91 0.19250 -0.00000 0.00000 -0.00004 -0.00004 0.19246 D92 -2.94903 -0.00000 0.00000 -0.00004 -0.00004 -2.94907 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14105 D94 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02103 0.00000 0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 -0.00000 -0.00000 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.050628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758153 -1.550239 2.613100 2 9 0 -3.555631 -0.925035 1.740168 3 9 0 -6.938581 -0.986899 -1.491839 4 8 0 -0.783433 0.307257 -1.221427 5 7 0 -2.204340 2.004699 0.784754 6 7 0 1.569340 -1.036727 0.238603 7 7 0 -1.995104 2.742719 -0.324985 8 7 0 -3.830378 3.466208 0.764849 9 7 0 8.697221 0.779607 -1.731476 10 6 0 -1.506737 -0.179302 -0.116417 11 6 0 -0.867496 -1.537591 0.291252 12 6 0 -1.388209 0.834169 1.047321 13 6 0 -2.976250 -0.397460 -0.489808 14 6 0 -0.783598 -2.491049 -0.903362 15 6 0 0.498878 -1.349184 0.899710 16 6 0 -3.934663 -0.764735 0.452958 17 6 0 -3.420166 -0.237158 -1.803063 18 6 0 2.669318 -0.932471 1.066500 19 6 0 -5.270036 -0.968930 0.152512 20 6 0 -4.751872 -0.433010 -2.158319 21 6 0 -3.307258 2.438500 1.413065 22 6 0 2.416513 -1.173457 2.389557 23 6 0 -5.651674 -0.795631 -1.169302 24 6 0 3.974127 -0.574149 0.479265 25 6 0 -2.994004 3.608053 -0.292430 26 6 0 5.158274 -0.666286 1.223024 27 6 0 4.034620 -0.132263 -0.848709 28 6 0 6.375583 -0.316962 0.660466 29 6 0 5.247468 0.218072 -1.422670 30 6 0 6.421303 0.127382 -0.666611 31 6 0 7.681992 0.488646 -1.256352 32 1 0 -1.519277 -1.969140 1.058036 33 1 0 -0.343958 1.144537 1.132509 34 1 0 -1.719477 0.407372 1.993857 35 1 0 -0.125529 -2.073294 -1.665986 36 1 0 -1.773748 -2.651120 -1.336026 37 1 0 -0.383484 -3.455193 -0.582684 38 1 0 -1.026879 1.241998 -1.341437 39 1 0 -2.694964 0.040065 -2.559039 40 1 0 -5.980306 -1.249769 0.919874 41 1 0 -5.093337 -0.309586 -3.178858 42 1 0 -3.675370 1.985419 2.323106 43 1 0 3.095849 -1.143157 3.228500 44 1 0 -3.115503 4.364831 -1.054024 45 1 0 5.135489 -1.024567 2.246377 46 1 0 3.117830 -0.065098 -1.422328 47 1 0 7.289726 -0.391466 1.238444 48 1 0 5.291175 0.562209 -2.449878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445405 0.000000 3 F 8.741144 4.679107 0.000000 4 O 4.531045 4.239654 6.295539 0.000000 5 N 4.975620 3.364840 6.045294 2.987482 0.000000 6 N 2.561240 5.341583 8.682260 3.077909 4.877419 7 N 5.885767 4.489156 6.301553 2.864128 1.349064 8 N 7.045239 4.506634 5.880794 4.817482 2.186413 9 N 9.345176 12.848755 15.737099 9.506107 11.255057 10 C 3.802559 2.863738 5.661177 1.407464 2.463457 11 C 2.834409 3.114587 6.351437 2.387201 3.818183 12 C 3.569865 2.876206 6.369478 2.406367 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826786 14 C 3.953179 4.138215 6.363379 2.816324 5.007994 15 C 1.744520 4.162369 7.820905 2.981164 4.309192 16 C 5.225491 1.351396 3.585403 3.725988 3.282358 17 C 6.219729 3.611927 3.610847 2.754460 3.633312 18 C 2.534987 6.261300 9.942826 4.323543 5.697271 19 C 6.536932 2.337041 2.342702 4.862712 4.317486 20 C 7.373941 4.107466 2.352166 4.144185 4.592823 21 C 5.820454 3.388518 5.775668 4.225214 1.341411 22 C 1.715253 6.012481 10.130046 5.046917 5.833383 23 C 7.480767 3.588196 1.340427 4.991879 4.852247 24 C 3.981016 7.642661 11.096973 5.128704 6.702033 25 C 7.009191 4.999577 6.173481 4.079818 2.086777 26 C 4.698377 8.733072 12.401903 6.498231 7.844383 27 C 4.972927 8.058703 11.025206 4.852394 6.794074 28 C 6.073654 10.008224 13.503637 7.428505 8.889356 29 C 6.290335 9.423630 12.245674 6.034917 7.974598 30 C 6.755899 10.316946 13.431646 7.228305 8.946089 31 C 8.189582 11.715879 14.696730 8.467441 10.208042 32 H 2.789335 2.387928 6.069227 3.304451 4.041706 33 H 3.266284 3.868750 7.410755 2.536768 2.078903 34 H 3.217818 2.282790 6.429084 3.350261 2.061184 35 H 4.400574 4.968499 6.901324 2.509481 5.192072 36 H 4.818512 3.951892 5.428574 3.121834 5.134177 37 H 3.891686 4.675452 7.063167 3.837184 5.915727 38 H 5.159582 4.537280 6.319718 0.973349 2.547316 39 H 6.419042 4.489470 4.494648 2.348308 3.909149 40 H 6.954433 2.580190 2.608400 5.832409 4.986757 41 H 8.326219 5.190388 2.590311 4.773605 5.423323 42 H 5.678125 2.970673 5.834127 4.872703 2.128573 43 H 2.451379 6.819451 11.090348 6.079011 6.631207 44 H 7.964990 5.998659 6.591557 4.682999 3.127547 45 H 4.424012 8.706419 12.639574 6.988065 8.073778 46 H 4.904936 7.434781 10.098810 3.924139 6.122155 47 H 6.774502 10.870060 14.500128 8.468476 9.802283 48 H 7.116492 9.901230 12.364647 6.202818 8.290137 6 7 8 9 10 6 N 0.000000 7 N 5.225621 0.000000 8 N 7.050554 2.253753 0.000000 9 N 7.614918 10.961653 13.053360 0.000000 10 C 3.213016 2.969884 4.411993 10.375388 0.000000 11 C 2.488334 4.469038 5.834464 10.047122 1.555562 12 C 3.591848 2.427778 3.601612 10.461385 1.547727 13 C 4.647756 3.294015 4.151100 11.798184 1.531823 14 C 2.992566 5.403203 6.895992 10.063245 2.546839 15 C 1.296372 4.946058 6.476777 8.869482 2.534488 16 C 5.514887 4.082808 4.243705 12.912058 2.561591 17 C 5.450035 3.618727 4.525192 12.160181 2.551339 18 C 1.380664 6.099187 7.854007 6.862616 4.405223 19 C 6.840254 4.972878 4.702980 14.201798 3.854640 20 C 6.787299 4.587607 4.959633 13.510394 3.842477 21 C 6.102276 2.198889 1.322885 12.519887 3.526199 22 C 2.315815 6.493654 7.949202 7.761744 4.760267 23 C 7.360936 5.157839 5.022085 14.446045 4.320756 24 C 2.460670 6.876057 8.792971 5.387731 5.527261 25 C 6.533000 1.321992 1.355537 12.114276 4.072714 26 C 3.739888 8.073938 9.903702 4.831544 6.815690 27 C 2.842166 6.700551 8.798338 4.832249 5.589732 28 C 4.878115 8.966670 10.885078 3.509109 7.921709 29 C 4.226462 7.748136 9.886502 3.508771 6.890827 30 C 5.071105 8.820011 10.876295 2.595985 7.953023 31 C 6.475042 9.979704 12.061750 1.158054 9.283230 32 H 3.328726 4.933637 5.913557 10.941381 2.140798 33 H 3.036065 2.721169 4.204814 9.490969 2.159727 34 H 3.997831 3.302551 3.914441 11.069068 2.200614 35 H 2.752183 5.337376 7.093726 9.272769 2.810001 36 H 4.032612 5.492240 6.787128 11.025763 2.769228 37 H 3.215123 6.409200 7.848740 10.085260 3.494362 38 H 3.798614 2.054945 4.152488 9.742897 1.936758 39 H 5.212540 3.575631 4.906714 11.446120 2.725143 40 H 7.583316 5.776805 5.185236 15.052503 4.715148 41 H 7.523233 5.201942 5.603972 13.909016 4.717967 42 H 6.401992 3.226326 2.155210 13.075726 3.916664 43 H 3.358726 7.324281 8.676892 7.724878 5.770727 44 H 7.266050 2.101913 2.151016 12.363382 4.910843 45 H 4.092520 8.464615 10.136506 5.635982 7.100453 46 H 2.469935 5.935495 8.095151 5.651433 4.806773 47 H 5.842847 9.923482 11.779757 3.488965 8.902720 48 H 4.861747 7.896813 10.098039 3.487766 7.225405 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059717 0.000000 15 C 1.507547 2.889622 3.861742 2.489914 0.000000 16 C 3.167171 3.064995 1.393648 3.840440 4.494158 17 C 3.548719 3.660776 1.395492 3.583432 4.888813 18 C 3.670999 4.425484 5.880541 4.269912 2.216366 19 C 4.441282 4.372692 2.449614 4.853848 5.829517 20 C 4.723227 4.816233 2.436807 4.643021 6.145022 21 C 4.797937 2.527923 3.431204 6.002929 5.394140 22 C 3.914102 4.506447 6.162370 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161718 6.512797 24 C 4.940130 5.573212 7.019834 5.312449 3.585361 25 C 5.598248 3.473894 4.010413 6.515994 6.180260 26 C 6.159325 6.718533 8.317244 6.569408 4.720260 27 C 5.225438 5.825461 7.025058 5.364894 4.127873 28 C 7.354486 7.858195 9.422653 7.643696 5.971464 29 C 6.588829 7.107225 8.299316 6.631951 5.513515 30 C 7.537654 8.026555 9.413857 7.669604 6.301486 31 C 8.921573 9.364553 10.722449 8.981615 7.721616 32 H 1.094993 2.806392 2.643628 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189933 2.642576 34 H 2.721694 1.089874 2.897555 4.203640 3.033767 35 H 2.160619 4.172498 3.509762 1.090490 2.738068 36 H 2.170086 4.239838 2.690926 1.092345 3.443600 37 H 2.162228 4.697342 4.010086 1.092016 2.722376 38 H 3.227567 2.450112 2.685729 3.766528 3.750319 39 H 3.735344 3.917147 2.133604 3.577866 4.908522 40 H 5.159344 5.044443 3.426075 5.645418 6.479978 41 H 5.604229 5.735567 3.423560 5.339523 6.999167 42 H 4.942083 2.860788 3.752248 6.229864 5.529012 43 H 4.948850 5.364153 7.159069 5.825737 3.494277 44 H 6.457700 4.456991 4.797619 7.243175 7.037812 45 H 6.334156 6.888488 8.583721 6.863455 4.839116 46 H 4.581203 5.216535 6.173967 4.623387 3.728223 47 H 8.291626 8.766143 10.410435 8.612441 6.866410 48 H 7.060608 7.544437 8.550623 6.972586 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634541 6.767545 0.000000 19 C 1.383902 2.789585 7.991874 0.000000 20 C 2.756200 1.392122 8.106971 2.428094 0.000000 21 C 3.402376 4.185138 6.870445 4.129415 4.804921 22 C 6.652436 7.247175 1.368380 8.008073 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911130 7.745848 1.475048 9.258357 9.117008 25 C 4.534504 4.153225 7.384867 5.130991 4.785586 26 C 9.126018 9.106646 2.508039 10.487480 10.473724 27 C 8.099619 7.516358 2.484433 9.395695 8.888643 28 C 10.322052 10.101092 3.778904 11.674910 11.479515 29 C 9.423133 8.687912 3.763851 10.700844 10.047482 30 C 10.454441 9.913572 4.266656 11.771162 11.286233 31 C 11.808446 11.139282 5.704570 13.109709 12.500559 32 H 2.766008 3.846951 4.314983 3.986049 4.811892 33 H 4.123139 4.470987 3.660348 5.449164 5.722579 34 H 2.941982 4.210032 4.681527 4.229802 5.209820 35 H 4.551017 3.774231 4.071747 5.567092 4.933151 36 H 3.380602 2.959059 5.335421 4.155664 3.803341 37 H 4.574056 4.589827 4.289935 5.531763 5.540670 38 H 3.962580 2.851110 4.918165 5.012431 4.165156 39 H 3.355098 1.083637 6.547204 3.873186 2.148312 40 H 2.153584 3.872220 8.656684 1.082682 3.413417 41 H 3.839241 2.167384 8.869603 3.400585 1.083204 42 H 3.335871 4.693639 7.095647 3.997827 5.204885 43 H 7.568021 8.282265 2.213721 8.915161 9.545096 44 H 5.408740 4.672492 8.125404 5.877648 5.188106 45 H 9.249407 9.498274 2.735432 10.614250 10.840258 46 H 7.331020 6.551333 2.673530 8.582152 7.912601 47 H 11.258030 11.134468 4.655150 12.619839 12.511587 48 H 9.762342 8.771819 4.633909 10.984352 10.096448 21 22 23 24 25 21 C 0.000000 22 C 6.838225 0.000000 23 C 4.756523 8.826317 0.000000 24 C 7.935150 2.536641 9.768464 0.000000 25 C 2.091578 7.702570 5.217716 8.163405 0.000000 26 C 9.018927 3.022462 11.072260 1.401382 9.328784 27 C 8.101087 3.766792 9.714275 1.400870 7.981288 28 C 10.095365 4.404269 12.175061 2.421977 10.203084 29 C 9.281974 4.948105 10.949114 2.422059 8.982832 30 C 10.213286 5.202950 12.118639 2.791746 10.045052 31 C 11.475685 6.616685 13.395657 4.229677 11.164083 32 H 4.769718 4.230425 4.838891 5.697233 5.924834 33 H 3.245643 3.817520 6.102003 4.693236 3.888716 34 H 2.642697 4.445448 5.187963 5.972814 4.134718 35 H 6.321411 4.870227 5.693628 4.863817 6.510953 36 H 5.984429 5.798426 4.302203 6.375512 6.461840 37 H 6.875106 4.677662 5.930532 5.330753 7.535815 38 H 3.770813 5.622427 5.056708 5.623469 3.250879 39 H 4.680278 7.217232 3.372224 7.354273 4.237626 40 H 4.581676 8.524809 2.163075 9.987059 5.829762 41 H 5.641614 9.388895 2.141564 9.781143 5.299676 42 H 1.081186 6.862503 4.882308 8.274415 3.152496 43 H 7.558032 1.079927 9.796969 2.941672 8.488655 44 H 3.135930 8.551847 5.751159 8.775384 1.080509 45 H 9.163363 2.726811 11.317339 2.162018 9.695121 46 H 7.455818 4.031225 8.803517 2.146726 7.219642 47 H 10.969744 5.068016 13.169679 3.406306 11.139786 48 H 9.611235 5.890361 11.100881 3.406729 9.087130 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805464 6.152687 8.075678 7.531709 8.391818 33 H 5.793257 4.972664 6.892825 6.217019 7.073909 34 H 7.003598 6.440576 8.236055 7.761883 8.569060 35 H 6.184223 4.662872 7.124713 5.846251 6.978734 36 H 7.651224 6.349744 8.708953 7.585331 8.679115 37 H 6.461399 5.534644 7.555059 6.775403 7.690710 38 H 6.962336 5.267840 7.825242 6.357865 7.561294 39 H 8.745072 6.945663 9.631589 8.025288 9.311027 40 H 11.157972 10.231102 12.393766 11.563088 12.578290 41 H 11.162407 9.422347 12.094486 10.502136 11.793610 42 H 9.288433 8.601682 10.444472 9.837245 10.692685 43 H 2.915980 4.304280 4.246652 5.302433 5.276817 44 H 9.947486 8.449276 10.720979 9.341884 10.443023 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399567 3.328949 0.000000 34 H 9.947768 2.561962 1.782522 0.000000 35 H 8.227315 3.061646 4.270096 4.699875 0.000000 36 H 9.963709 2.502276 4.748155 4.521664 1.777465 37 H 9.003311 2.488039 4.909273 4.831444 1.774748 38 H 8.741808 4.038729 2.568324 3.507204 3.450931 39 H 10.468020 4.301439 4.513825 4.670690 3.444682 40 H 13.943330 4.520771 6.127507 4.696192 6.453161 41 H 12.943811 5.786129 6.577154 6.217229 5.484393 42 H 12.001772 4.678427 3.636332 2.534592 6.707263 43 H 6.618866 5.166484 4.632385 5.207288 5.932826 44 H 11.473956 6.864978 4.778356 5.186517 7.124879 45 H 4.587331 6.825707 5.997503 7.007480 6.639632 46 H 4.600626 5.592883 4.469271 5.940799 3.822512 47 H 2.674412 8.950985 7.787404 9.076042 8.139426 48 H 2.673186 8.068174 6.702784 8.301807 6.074622 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964115 4.801382 0.000000 39 H 3.096268 4.633114 2.389499 0.000000 40 H 4.974737 6.200483 5.988228 4.955803 0.000000 41 H 4.460771 6.230383 4.724363 2.501724 4.297704 42 H 6.205072 6.991451 4.582145 5.346114 4.212866 43 H 6.842648 5.654768 6.600770 8.272191 9.365774 44 H 7.148665 8.296919 3.767897 4.598426 6.605082 45 H 7.950901 6.661125 7.482279 9.248862 11.196929 46 H 5.533759 4.945397 4.346683 5.923829 9.469184 47 H 9.689195 8.460561 8.859453 10.691171 13.301577 48 H 7.840872 7.199145 6.450469 8.003934 11.903141 41 42 43 44 45 41 H 0.000000 42 H 6.127747 0.000000 43 H 10.431291 7.513796 0.000000 44 H 5.502447 4.168940 9.341244 0.000000 45 H 11.600570 9.311130 2.266883 10.393129 0.000000 46 H 8.400502 8.023744 4.774190 7.656002 4.295453 47 H 13.147605 11.272063 4.702549 11.668186 2.461196 48 H 10.446507 10.256989 6.322317 9.331697 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302524656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2402 727. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000881 -0.000003047 -0.000001887 2 9 0.000000586 -0.000002434 -0.000000109 3 9 -0.000000305 0.000001271 0.000000649 4 8 -0.000000164 0.000001338 0.000000695 5 7 0.000000399 -0.000001165 0.000003481 6 7 -0.000000046 -0.000000042 -0.000001635 7 7 -0.000000691 0.000000249 0.000004031 8 7 -0.000000359 -0.000001579 0.000005122 9 7 -0.000000551 0.000002707 -0.000001138 10 6 -0.000000264 0.000000098 0.000000146 11 6 0.000000307 -0.000000520 -0.000001573 12 6 0.000000183 -0.000001547 0.000001538 13 6 0.000000031 0.000000273 0.000000509 14 6 -0.000000047 0.000001158 -0.000002647 15 6 0.000000318 -0.000001236 -0.000001772 16 6 0.000000140 -0.000000815 0.000000003 17 6 -0.000000402 0.000001873 0.000000690 18 6 0.000000555 -0.000001200 -0.000001568 19 6 0.000000137 -0.000000624 0.000000318 20 6 -0.000000486 0.000002275 0.000000726 21 6 0.000000062 -0.000001862 0.000003781 22 6 0.000000526 -0.000002783 -0.000002062 23 6 -0.000000305 0.000000981 0.000000666 24 6 0.000000138 -0.000000289 -0.000001592 25 6 0.000000046 0.000000481 0.000005252 26 6 0.000000343 -0.000001108 -0.000002025 27 6 -0.000000088 0.000001335 -0.000001100 28 6 0.000000250 -0.000000322 -0.000002043 29 6 -0.000000403 0.000002130 -0.000001041 30 6 -0.000000284 0.000001209 -0.000001264 31 6 -0.000000328 0.000002144 -0.000001243 32 1 0.000000386 -0.000001412 -0.000001879 33 1 0.000000238 -0.000001472 0.000001563 34 1 0.000000513 -0.000002534 0.000001076 35 1 -0.000000282 0.000001973 -0.000002425 36 1 -0.000000165 0.000001485 -0.000002697 37 1 0.000000103 0.000000636 -0.000004022 38 1 -0.000000488 0.000001509 0.000001878 39 1 -0.000000713 0.000002927 0.000000805 40 1 0.000000307 -0.000001596 0.000000078 41 1 -0.000000785 0.000003487 0.000001001 42 1 0.000000514 -0.000003165 0.000003468 43 1 0.000000885 -0.000003765 -0.000002045 44 1 -0.000000637 0.000001050 0.000006251 45 1 0.000000664 -0.000002395 -0.000002416 46 1 -0.000000369 0.000001962 -0.000000794 47 1 0.000000317 -0.000001000 -0.000002208 48 1 -0.000000666 0.000003362 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000064 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -5.46D-12 DEPred=-3.05D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27952 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.69041134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Quartic linear search produced a step of -0.45492. Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 0.00000 -0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 -0.00000 0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 -0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 -0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 -0.00000 0.00000 2.11380 A38 2.18060 -0.00000 -0.00000 0.00000 -0.00000 2.18060 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 -0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 A49 2.11463 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 -0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 -0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 0.00000 -0.00000 0.00000 0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 -0.00000 -0.00000 0.00000 0.00000 2.13466 A63 2.11788 0.00000 -0.00000 0.00000 -0.00000 2.11788 A64 2.08544 0.00000 -0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 -0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 -0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09992 0.00000 -0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 0.00000 0.00000 -0.00000 0.00000 2.07700 A74 2.10043 -0.00000 -0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 0.00000 -0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 -0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 -0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 -0.00000 -0.00000 0.00000 -0.00000 2.09166 A84 3.14175 0.00000 -0.00000 -0.00000 -0.00000 3.14175 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 -0.00000 -0.00000 0.00000 -0.00000 -3.13846 D3 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00611 D4 3.12663 0.00000 -0.00000 0.00000 0.00000 3.12663 D5 -2.90048 -0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 -0.00000 0.00000 -0.82161 D7 1.30042 0.00000 0.00000 0.00000 0.00000 1.30042 D8 3.02898 -0.00000 -0.00001 -0.00000 -0.00001 3.02896 D9 0.01399 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.152402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550227 2.613106 2 9 0 -3.555635 -0.925039 1.740166 3 9 0 -6.938573 -0.986897 -1.491853 4 8 0 -0.783427 0.307265 -1.221414 5 7 0 -2.204347 2.004701 0.784765 6 7 0 1.569342 -1.036724 0.238607 7 7 0 -1.995099 2.742730 -0.324966 8 7 0 -3.830407 3.466185 0.764832 9 7 0 8.697222 0.779591 -1.731490 10 6 0 -1.506736 -0.179297 -0.116409 11 6 0 -0.867494 -1.537586 0.291260 12 6 0 -1.388213 0.834172 1.047332 13 6 0 -2.976246 -0.397456 -0.489806 14 6 0 -0.783598 -2.491045 -0.903353 15 6 0 0.498880 -1.349178 0.899716 16 6 0 -3.934663 -0.764736 0.452955 17 6 0 -3.420158 -0.237149 -1.803063 18 6 0 2.669321 -0.932467 1.066501 19 6 0 -5.270034 -0.968931 0.152503 20 6 0 -4.751863 -0.433002 -2.158323 21 6 0 -3.307285 2.438480 1.413054 22 6 0 2.416518 -1.173450 2.389560 23 6 0 -5.651668 -0.795629 -1.169310 24 6 0 3.974130 -0.574149 0.479263 25 6 0 -2.994011 3.608050 -0.292428 26 6 0 5.158279 -0.666287 1.223020 27 6 0 4.034621 -0.132266 -0.848712 28 6 0 6.375587 -0.316967 0.660458 29 6 0 5.247469 0.218065 -1.422677 30 6 0 6.421304 0.127374 -0.666620 31 6 0 7.681994 0.488633 -1.256365 32 1 0 -1.519274 -1.969134 1.058045 33 1 0 -0.343963 1.144542 1.132524 34 1 0 -1.719483 0.407373 1.993867 35 1 0 -0.125533 -2.073289 -1.665980 36 1 0 -1.773749 -2.651118 -1.336014 37 1 0 -0.383482 -3.455188 -0.582676 38 1 0 -1.026872 1.242006 -1.341423 39 1 0 -2.694955 0.040078 -2.559035 40 1 0 -5.980307 -1.249775 0.919862 41 1 0 -5.093324 -0.309575 -3.178863 42 1 0 -3.675409 1.985389 2.323084 43 1 0 3.095856 -1.143149 3.228501 44 1 0 -3.115506 4.364831 -1.054019 45 1 0 5.135495 -1.024566 2.246373 46 1 0 3.117830 -0.065101 -1.422329 47 1 0 7.289731 -0.391472 1.238434 48 1 0 5.291174 0.562199 -2.449885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445412 0.000000 3 F 8.741150 4.679107 0.000000 4 O 4.531038 4.239654 6.295540 0.000000 5 N 4.975618 3.364840 6.045292 2.987483 0.000000 6 N 2.561240 5.341585 8.682257 3.077903 4.877425 7 N 5.885760 4.489162 6.301562 2.864133 1.349064 8 N 7.045241 4.506620 5.880754 4.817471 2.186414 9 N 9.345176 12.848761 15.737090 9.506102 11.255072 10 C 3.802557 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387200 3.818182 12 C 3.569862 2.876206 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953181 4.138206 6.363373 2.816327 5.007993 15 C 1.744520 4.162372 7.820906 2.981159 4.309194 16 C 5.225496 1.351396 3.585403 3.725988 3.282358 17 C 6.219730 3.611926 3.610847 2.754461 3.633310 18 C 2.534987 6.261306 9.942826 4.323536 5.697278 19 C 6.536939 2.337041 2.342702 4.862712 4.317486 20 C 7.373944 4.107466 2.352166 4.144186 4.592820 21 C 5.820459 3.388502 5.775634 4.225205 1.341412 22 C 1.715252 6.012489 10.130049 5.046909 5.833386 23 C 7.480773 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642667 11.096970 5.128698 6.702042 25 C 7.009188 4.999575 6.173470 4.079813 2.086778 26 C 4.698377 8.733079 12.401901 6.498225 7.844392 27 C 4.972927 8.058707 11.025199 4.852389 6.794085 28 C 6.073654 10.008231 13.503633 7.428498 8.889368 29 C 6.290335 9.423635 12.245666 6.034912 7.974611 30 C 6.755899 10.316952 13.431640 7.228299 8.946101 31 C 8.189582 11.715885 14.696722 8.467436 10.208056 32 H 2.789336 2.387925 6.069232 3.304451 4.041703 33 H 3.266278 3.868750 7.410754 2.536767 2.078903 34 H 3.217819 2.282792 6.429085 3.350262 2.061184 35 H 4.400577 4.968491 6.901311 2.509483 5.192072 36 H 4.818513 3.951878 5.428566 3.121843 5.134176 37 H 3.891689 4.675446 7.063164 3.837186 5.915727 38 H 5.159573 4.537281 6.319720 0.973349 2.547317 39 H 6.419042 4.489470 4.494647 2.348309 3.909147 40 H 6.954441 2.580191 2.608400 5.832409 4.986756 41 H 8.326221 5.190388 2.590311 4.773605 5.423320 42 H 5.678134 2.970645 5.834078 4.872691 2.128573 43 H 2.451378 6.819460 11.090353 6.079003 6.631210 44 H 7.964985 5.998659 6.591551 4.682996 3.127547 45 H 4.424013 8.706427 12.639576 6.988058 8.073786 46 H 4.904936 7.434783 10.098802 3.924135 6.122166 47 H 6.774502 10.870068 14.500126 8.468469 9.802294 48 H 7.116492 9.901233 12.364637 6.202815 8.290150 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050559 2.253753 0.000000 9 N 7.614917 10.961659 13.053387 0.000000 10 C 3.213015 2.969888 4.411980 10.375390 0.000000 11 C 2.488334 4.469042 5.834453 10.047121 1.555562 12 C 3.591855 2.427778 3.601611 10.461398 1.547727 13 C 4.647754 3.294024 4.151075 11.798181 1.531823 14 C 2.992565 5.403209 6.895975 10.063241 2.546839 15 C 1.296372 4.946058 6.476777 8.869482 2.534487 16 C 5.514888 4.082816 4.243681 12.912059 2.561590 17 C 5.450031 3.618735 4.525160 12.160172 2.551340 18 C 1.380664 6.099186 7.854019 6.862615 4.405224 19 C 6.840253 4.972887 4.702949 14.201796 3.854640 20 C 6.787295 4.587616 4.959594 13.510383 3.842477 21 C 6.102283 2.198889 1.322884 12.519915 3.526187 22 C 2.315815 6.493649 7.949215 7.761744 4.760266 23 C 7.360933 5.157848 5.022046 14.446038 4.320756 24 C 2.460670 6.876057 8.792988 5.387731 5.527262 25 C 6.533001 1.321992 1.355537 12.114290 4.072710 26 C 3.739888 8.073938 9.903723 4.831544 6.815691 27 C 2.842166 6.700555 8.798354 4.832249 5.589733 28 C 4.878115 8.966671 10.885102 3.509109 7.921710 29 C 4.226462 7.748141 9.886521 3.508771 6.890828 30 C 5.071104 8.820015 10.876318 2.595985 7.953024 31 C 6.475042 9.979709 12.061775 1.158054 9.283231 32 H 3.328726 4.933639 5.913543 10.941380 2.140798 33 H 3.036073 2.721164 4.204820 9.490985 2.159727 34 H 3.997840 3.302552 3.914442 11.069083 2.200615 35 H 2.752184 5.337381 7.093709 9.272768 2.810000 36 H 4.032612 5.492250 6.787104 11.025761 2.769230 37 H 3.215119 6.409205 7.848724 10.085252 3.494362 38 H 3.798609 2.054950 4.152480 9.742894 1.936758 39 H 5.212535 3.575638 4.906684 11.446109 2.725144 40 H 7.583316 5.776813 5.185207 15.052503 4.715148 41 H 7.523228 5.201950 5.603931 13.909002 4.717967 42 H 6.402001 3.226326 2.155210 13.075761 3.916648 43 H 3.358726 7.324275 8.676908 7.724879 5.770726 44 H 7.266049 2.101914 2.151016 12.363392 4.910840 45 H 4.092520 8.464613 10.136528 5.635981 7.100454 46 H 2.469935 5.935501 8.095163 5.651433 4.806774 47 H 5.842847 9.923483 11.779783 3.488964 8.902721 48 H 4.861747 7.896820 10.098058 3.487767 7.225407 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507547 2.889625 3.861742 2.489914 0.000000 16 C 3.167169 3.064995 1.393648 3.840432 4.494160 17 C 3.548720 3.660776 1.395492 3.583430 4.888812 18 C 3.670999 4.425491 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853840 5.829519 20 C 4.723228 4.816232 2.436807 4.643018 6.145021 21 C 4.797927 2.527923 3.431180 6.002912 5.394142 22 C 3.914102 4.506451 6.162371 4.777036 2.434717 23 C 5.056885 5.074130 2.788933 5.161712 6.512798 24 C 4.940130 5.573221 7.019832 5.312447 3.585360 25 C 5.598244 3.473894 4.010405 6.515989 6.180259 26 C 6.159324 6.718542 8.317243 6.569406 4.720260 27 C 5.225438 5.825471 7.025055 5.364891 4.127873 28 C 7.354485 7.858205 9.422652 7.643694 5.971464 29 C 6.588829 7.107236 8.299313 6.631948 5.513515 30 C 7.537653 8.026566 9.413855 7.669601 6.301485 31 C 8.921573 9.364565 10.722446 8.981611 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897556 4.203640 3.033772 35 H 2.160619 4.172500 3.509753 1.090490 2.738069 36 H 2.170086 4.239838 2.690922 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766531 3.750315 39 H 3.735347 3.917147 2.133605 3.577869 4.908520 40 H 5.159343 5.044443 3.426075 5.645409 6.479981 41 H 5.604230 5.735567 3.423560 5.339521 6.999166 42 H 4.942068 2.860788 3.752216 6.229841 5.529015 43 H 4.948849 5.364156 7.159070 5.825736 3.494277 44 H 6.457697 4.456991 4.797615 7.243171 7.037810 45 H 6.334156 6.888496 8.583722 6.863454 4.839117 46 H 4.581202 5.216546 6.173964 4.623384 3.728223 47 H 8.291625 8.766153 10.410434 8.612439 6.866410 48 H 7.060607 7.544449 8.550619 6.972583 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634544 6.767542 0.000000 19 C 1.383902 2.789585 7.991876 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402350 4.185109 6.870460 4.129386 4.804888 22 C 6.652441 7.247173 1.368380 8.008079 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911132 7.745842 1.475048 9.258358 9.117002 25 C 4.534498 4.153213 7.384871 5.130984 4.785572 26 C 9.126022 9.106641 2.508038 10.487483 10.473719 27 C 8.099620 7.516350 2.484433 9.395693 8.888634 28 C 10.322054 10.101085 3.778904 11.674912 11.479509 29 C 9.423133 8.687904 3.763851 10.700842 10.047472 30 C 10.454442 9.913565 4.266655 11.771161 11.286224 31 C 11.808447 11.139274 5.704570 13.109707 12.500549 32 H 2.766010 3.846956 4.314983 3.986052 4.811897 33 H 4.123140 4.470986 3.660357 5.449164 5.722578 34 H 2.941984 4.210033 4.681537 4.229804 5.209821 35 H 4.551007 3.774223 4.071749 5.567080 4.933140 36 H 3.380591 2.959061 5.335421 4.155652 3.803340 37 H 4.574051 4.589828 4.289931 5.531758 5.540670 38 H 3.962582 2.851111 4.918158 5.012433 4.165157 39 H 3.355098 1.083637 6.547199 3.873186 2.148312 40 H 2.153584 3.872220 8.656688 1.082682 3.413417 41 H 3.839240 2.167384 8.869598 3.400585 1.083204 42 H 3.335833 4.693603 7.095667 3.997781 5.204841 43 H 7.568027 8.282264 2.213721 8.915168 9.545096 44 H 5.408738 4.672483 8.125405 5.877645 5.188097 45 H 9.249411 9.498271 2.735432 10.614255 10.840255 46 H 7.331019 6.551324 2.673530 8.582149 7.912592 47 H 11.258033 11.134462 4.655150 12.619842 12.511581 48 H 9.762341 8.771809 4.633909 10.984348 10.096436 21 22 23 24 25 21 C 0.000000 22 C 6.838240 0.000000 23 C 4.756490 8.826320 0.000000 24 C 7.935169 2.536642 9.768461 0.000000 25 C 2.091578 7.702572 5.217705 8.163412 0.000000 26 C 9.018950 3.022463 11.072259 1.401382 9.328792 27 C 8.101105 3.766792 9.714269 1.400870 7.981296 28 C 10.095390 4.404269 12.175058 2.421977 10.203094 29 C 9.281995 4.948105 10.949107 2.422059 8.982842 30 C 10.213311 5.202950 12.118634 2.791746 10.045063 31 C 11.475712 6.616685 13.395650 4.229676 11.164095 32 H 4.769704 4.230425 4.838895 5.697233 5.924829 33 H 3.245651 3.817522 6.102002 4.693248 3.888716 34 H 2.642699 4.445456 5.187965 5.972825 4.134719 35 H 6.321397 4.870229 5.693616 4.863817 6.510947 36 H 5.984406 5.798425 4.302195 6.375511 6.461834 37 H 6.875092 4.677660 5.930529 5.330748 7.535810 38 H 3.770806 5.622419 5.056710 5.623463 3.250875 39 H 4.680253 7.217228 3.372224 7.354265 4.237613 40 H 4.581649 8.524816 2.163075 9.987062 5.829757 41 H 5.641581 9.388894 2.141564 9.781135 5.299660 42 H 1.081186 6.862525 4.882261 8.274440 3.152496 43 H 7.558051 1.079927 9.796973 2.941673 8.488658 44 H 3.135929 8.551846 5.751152 8.775387 1.080509 45 H 9.163386 2.726812 11.317340 2.162018 9.695128 46 H 7.455832 4.031225 8.803510 2.146726 7.219648 47 H 10.969771 5.068016 13.169677 3.406306 11.139797 48 H 9.611255 5.890361 11.100872 3.406729 9.087140 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805464 6.152687 8.075677 7.531708 8.391817 33 H 5.793268 4.972679 6.892838 6.217035 7.073924 34 H 7.003611 6.440589 8.236068 7.761896 8.569073 35 H 6.184224 4.662872 7.124713 5.846250 6.978733 36 H 7.651223 6.349744 8.708952 7.585329 8.679113 37 H 6.461394 5.534638 7.555053 6.775396 7.690703 38 H 6.962330 5.267836 7.825236 6.357862 7.561289 39 H 8.745065 6.945653 9.631580 8.025277 9.311017 40 H 11.157977 10.231102 12.393770 11.563087 12.578292 41 H 11.162399 9.422336 12.094476 10.502123 11.793598 42 H 9.288464 8.601704 10.444505 9.837271 10.692716 43 H 2.915981 4.304281 4.246653 5.302434 5.276818 44 H 9.947490 8.449281 10.720984 9.341891 10.443030 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399583 3.328946 0.000000 34 H 9.947783 2.561958 1.782522 0.000000 35 H 8.227314 3.061646 4.270102 4.699876 0.000000 36 H 9.963707 2.502275 4.748158 4.521661 1.777465 37 H 9.003304 2.488041 4.909275 4.831443 1.774747 38 H 8.741805 4.038729 2.568322 3.507204 3.450932 39 H 10.468009 4.301444 4.513824 4.670692 3.444677 40 H 13.943331 4.520772 6.127507 4.696194 6.453149 41 H 12.943797 5.786135 6.577153 6.217230 5.484383 42 H 12.001805 4.678406 3.636343 2.534593 6.707243 43 H 6.618867 5.166483 4.632386 5.207296 5.932828 44 H 11.473964 6.864975 4.778356 5.186518 7.124874 45 H 4.587331 6.825707 5.997512 7.007491 6.639634 46 H 4.600625 5.592883 4.469287 5.940811 3.822511 47 H 2.674411 8.950985 7.787416 9.076055 8.139427 48 H 2.673186 8.068174 6.702801 8.301820 6.074621 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964123 4.801383 0.000000 39 H 3.096278 4.633118 2.389500 0.000000 40 H 4.974723 6.200477 5.988230 4.955803 0.000000 41 H 4.460773 6.230383 4.724365 2.501723 4.297704 42 H 6.205038 6.991430 4.582136 5.346083 4.212821 43 H 6.842647 5.654766 6.600762 8.272187 9.365784 44 H 7.148662 8.296916 3.767894 4.598415 6.605080 45 H 7.950900 6.661122 7.482272 9.248857 11.196937 46 H 5.533759 4.945391 4.346681 5.923819 9.469182 47 H 9.689193 8.460555 8.859447 10.691162 13.301582 48 H 7.840871 7.199138 6.450467 8.003922 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127704 0.000000 43 H 10.431290 7.513824 0.000000 44 H 5.502435 4.168940 9.341244 0.000000 45 H 11.600566 9.311162 2.266884 10.393132 0.000000 46 H 8.400490 8.023760 4.774191 7.656006 4.295454 47 H 13.147595 11.272100 4.702550 11.668193 2.461196 48 H 10.446492 10.257013 6.322318 9.331705 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6308450889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000765 -0.000003319 -0.000001993 2 9 0.000000526 -0.000002421 -0.000000076 3 9 -0.000000239 0.000001287 0.000000692 4 8 -0.000000354 0.000001399 0.000000678 5 7 0.000000103 -0.000001157 0.000003084 6 7 0.000000081 -0.000000268 -0.000001512 7 7 -0.000000492 0.000000108 0.000003693 8 7 -0.000000049 -0.000001280 0.000005321 9 7 -0.000000455 0.000002759 -0.000001175 10 6 0.000000093 0.000000049 0.000000229 11 6 0.000000236 -0.000000497 -0.000001533 12 6 0.000000213 -0.000001439 0.000001479 13 6 0.000000023 0.000000382 0.000000396 14 6 -0.000000031 0.000001027 -0.000002735 15 6 0.000000377 -0.000000945 -0.000001706 16 6 0.000000062 -0.000000913 0.000000263 17 6 -0.000000567 0.000001924 0.000000516 18 6 0.000000328 -0.000001160 -0.000001812 19 6 0.000000057 -0.000000597 0.000000212 20 6 -0.000000523 0.000002241 0.000000847 21 6 0.000000074 -0.000001847 0.000004045 22 6 0.000000683 -0.000002653 -0.000001900 23 6 -0.000000244 0.000001001 0.000000506 24 6 0.000000189 -0.000000335 -0.000001573 25 6 -0.000000173 0.000000178 0.000005426 26 6 0.000000382 -0.000001113 -0.000002010 27 6 -0.000000198 0.000001323 -0.000001124 28 6 0.000000190 -0.000000316 -0.000001998 29 6 -0.000000268 0.000002109 -0.000000907 30 6 -0.000000091 0.000001300 -0.000001452 31 6 -0.000000595 0.000002046 -0.000001130 32 1 0.000000403 -0.000001434 -0.000001913 33 1 0.000000196 -0.000001426 0.000001591 34 1 0.000000455 -0.000002594 0.000001070 35 1 -0.000000273 0.000002007 -0.000002386 36 1 -0.000000161 0.000001484 -0.000002691 37 1 0.000000098 0.000000669 -0.000004018 38 1 -0.000000467 0.000001539 0.000001902 39 1 -0.000000630 0.000002902 0.000000851 40 1 0.000000336 -0.000001590 0.000000104 41 1 -0.000000772 0.000003474 0.000001048 42 1 0.000000473 -0.000003128 0.000003497 43 1 0.000000931 -0.000003727 -0.000002056 44 1 -0.000000604 0.000001018 0.000006229 45 1 0.000000639 -0.000002381 -0.000002449 46 1 -0.000000369 0.000001941 -0.000000769 47 1 0.000000325 -0.000000983 -0.000002219 48 1 -0.000000683 0.000003357 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001715 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 0.000000062 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -2.64D-11 DEPred=-2.15D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.86684345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61520 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.345555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758149 -1.550250 2.613094 2 9 0 -3.555629 -0.925029 1.740169 3 9 0 -6.938587 -0.986897 -1.491830 4 8 0 -0.783436 0.307249 -1.221436 5 7 0 -2.204333 2.004697 0.784749 6 7 0 1.569338 -1.036732 0.238600 7 7 0 -1.995106 2.742711 -0.324996 8 7 0 -3.830356 3.466222 0.764862 9 7 0 8.697218 0.779625 -1.731463 10 6 0 -1.506737 -0.179307 -0.116424 11 6 0 -0.867498 -1.537597 0.291246 12 6 0 -1.388203 0.834166 1.047313 13 6 0 -2.976252 -0.397462 -0.489810 14 6 0 -0.783600 -2.491055 -0.903368 15 6 0 0.498876 -1.349191 0.899705 16 6 0 -3.934664 -0.764732 0.452960 17 6 0 -3.420170 -0.237164 -1.803065 18 6 0 2.669315 -0.932476 1.066498 19 6 0 -5.270038 -0.968924 0.152517 20 6 0 -4.751878 -0.433014 -2.158316 21 6 0 -3.307236 2.438512 1.413075 22 6 0 2.416508 -1.173465 2.389555 23 6 0 -5.651678 -0.795630 -1.169296 24 6 0 3.974124 -0.574149 0.479266 25 6 0 -2.993995 3.608056 -0.292429 26 6 0 5.158270 -0.666280 1.223028 27 6 0 4.034619 -0.132265 -0.848709 28 6 0 6.375579 -0.316951 0.660473 29 6 0 5.247467 0.218074 -1.422667 30 6 0 6.421299 0.127391 -0.666605 31 6 0 7.681989 0.488660 -1.256342 32 1 0 -1.519280 -1.969145 1.058029 33 1 0 -0.343951 1.144530 1.132497 34 1 0 -1.719468 0.407370 1.993851 35 1 0 -0.125528 -2.073301 -1.665990 36 1 0 -1.773750 -2.651122 -1.336035 37 1 0 -0.383491 -3.455200 -0.582690 38 1 0 -1.026883 1.241989 -1.341448 39 1 0 -2.694969 0.040054 -2.559043 40 1 0 -5.980307 -1.249759 0.919882 41 1 0 -5.093344 -0.309594 -3.178855 42 1 0 -3.675338 1.985439 2.323123 43 1 0 3.095844 -1.143165 3.228498 44 1 0 -3.115499 4.364832 -1.054025 45 1 0 5.135483 -1.024559 2.246382 46 1 0 3.117830 -0.065106 -1.422330 47 1 0 7.289720 -0.391450 1.238454 48 1 0 5.291175 0.562210 -2.449875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445400 0.000000 3 F 8.741139 4.679107 0.000000 4 O 4.531049 4.239655 6.295539 0.000000 5 N 4.975620 3.364837 6.045296 2.987483 0.000000 6 N 2.561240 5.341580 8.682261 3.077910 4.877413 7 N 5.885771 4.489149 6.301545 2.864127 1.349064 8 N 7.045235 4.506638 5.880818 4.817491 2.186413 9 N 9.345175 12.848748 15.737102 9.506106 11.255040 10 C 3.802560 2.863738 5.661177 1.407464 2.463458 11 C 2.834408 3.114590 6.351436 2.387201 3.818183 12 C 3.569865 2.876205 6.369480 2.406367 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826788 14 C 3.953178 4.138221 6.363382 2.816322 5.007994 15 C 1.744520 4.162367 7.820904 2.981166 4.309190 16 C 5.225487 1.351396 3.585403 3.725988 3.282357 17 C 6.219728 3.611927 3.610847 2.754460 3.633316 18 C 2.534987 6.261295 9.942825 4.323545 5.697263 19 C 6.536927 2.337041 2.342702 4.862711 4.317487 20 C 7.373939 4.107466 2.352166 4.144185 4.592827 21 C 5.820449 3.388524 5.775691 4.225222 1.341411 22 C 1.715253 6.012475 10.130042 5.046920 5.833377 23 C 7.480763 3.588196 1.340426 4.991878 4.852249 24 C 3.981016 7.642655 11.096974 5.128706 6.702022 25 C 7.009192 4.999575 6.173488 4.079823 2.086777 26 C 4.698377 8.733065 12.401902 6.498232 7.844369 27 C 4.972928 8.058699 11.025209 4.852396 6.794064 28 C 6.073654 10.008216 13.503637 7.428505 8.889340 29 C 6.290335 9.423626 12.245678 6.034918 7.974586 30 C 6.755899 10.316940 13.431649 7.228305 8.946074 31 C 8.189582 11.715872 14.696733 8.467440 10.208025 32 H 2.789334 2.387931 6.069224 3.304451 4.041708 33 H 3.266287 3.868749 7.410755 2.536767 2.078903 34 H 3.217814 2.282789 6.429086 3.350261 2.061183 35 H 4.400572 4.968506 6.901331 2.509480 5.192073 36 H 4.818512 3.951902 5.428578 3.121829 5.134178 37 H 3.891686 4.675458 7.063168 3.837183 5.915728 38 H 5.159588 4.537278 6.319714 0.973349 2.547317 39 H 6.419042 4.489470 4.494648 2.348307 3.909154 40 H 6.954427 2.580190 2.608400 5.832409 4.986756 41 H 8.326216 5.190388 2.590311 4.773604 5.423328 42 H 5.678115 2.970688 5.834161 4.872712 2.128573 43 H 2.451379 6.819443 11.090343 6.079015 6.631201 44 H 7.964992 5.998655 6.591560 4.683004 3.127546 45 H 4.424012 8.706411 12.639572 6.988066 8.073764 46 H 4.904936 7.434779 10.098814 3.924141 6.122149 47 H 6.774502 10.870052 14.500128 8.468476 9.802265 48 H 7.116492 9.901227 12.364653 6.202818 8.290126 6 7 8 9 10 6 N 0.000000 7 N 5.225619 0.000000 8 N 7.050549 2.253753 0.000000 9 N 7.614918 10.961644 13.053335 0.000000 10 C 3.213014 2.969881 4.412001 10.375384 0.000000 11 C 2.488334 4.469037 5.834471 10.047122 1.555562 12 C 3.591841 2.427778 3.601613 10.461371 1.547727 13 C 4.647756 3.294009 4.151115 11.798183 1.531823 14 C 2.992568 5.403199 6.896003 10.063250 2.546839 15 C 1.296372 4.946059 6.476776 8.869482 2.534488 16 C 5.514886 4.082800 4.243717 12.912055 2.561591 17 C 5.450037 3.618722 4.525215 12.160184 2.551339 18 C 1.380664 6.099186 7.853996 6.862615 4.405222 19 C 6.840253 4.972870 4.702996 14.201797 3.854641 20 C 6.787301 4.587601 4.959659 13.510398 3.842477 21 C 6.102269 2.198889 1.322885 12.519861 3.526207 22 C 2.315815 6.493655 7.949191 7.761743 4.760266 23 C 7.360936 5.157831 5.022108 14.446047 4.320756 24 C 2.460670 6.876053 8.792956 5.387731 5.527259 25 C 6.532998 1.321992 1.355537 12.114260 4.072718 26 C 3.739888 8.073932 9.903680 4.831544 6.815687 27 C 2.842166 6.700548 8.798326 4.832249 5.589730 28 C 4.878116 8.966663 10.885054 3.509109 7.921705 29 C 4.226462 7.748131 9.886487 3.508771 6.890824 30 C 5.071105 8.820004 10.876274 2.595985 7.953020 31 C 6.475043 9.979695 12.061726 1.158054 9.283226 32 H 3.328726 4.933635 5.913564 10.941381 2.140798 33 H 3.036055 2.721173 4.204811 9.490951 2.159727 34 H 3.997822 3.302551 3.914440 11.069051 2.200614 35 H 2.752183 5.337374 7.093738 9.272773 2.810002 36 H 4.032613 5.492234 6.787142 11.025767 2.769227 37 H 3.215128 6.409197 7.848749 10.085271 3.494362 38 H 3.798616 2.054944 4.152495 9.742896 1.936757 39 H 5.212542 3.575629 4.906737 11.446125 2.725143 40 H 7.583315 5.776796 5.185249 15.052500 4.715148 41 H 7.523235 5.201938 5.604001 13.909023 4.717967 42 H 6.401983 3.226326 2.155210 13.075695 3.916675 43 H 3.358726 7.324283 8.676877 7.724877 5.770726 44 H 7.266049 2.101913 2.151016 12.363369 4.910846 45 H 4.092520 8.464609 10.136483 5.635981 7.100450 46 H 2.469934 5.935494 8.095146 5.651433 4.806772 47 H 5.842848 9.923474 11.779729 3.488964 8.902716 48 H 4.861747 7.896808 10.098027 3.487766 7.225403 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902280 3.059719 0.000000 15 C 1.507547 2.889619 3.861742 2.489914 0.000000 16 C 3.167172 3.064995 1.393648 3.840445 4.494157 17 C 3.548718 3.660778 1.395492 3.583431 4.888813 18 C 3.670999 4.425476 5.880540 4.269914 2.216366 19 C 4.441282 4.372692 2.449614 4.853854 5.829516 20 C 4.723226 4.816234 2.436807 4.643022 6.145021 21 C 4.797944 2.527923 3.431220 6.002939 5.394138 22 C 3.914102 4.506442 6.162368 4.777037 2.434717 23 C 5.056884 5.074132 2.788933 5.161721 6.512796 24 C 4.940130 5.573202 7.019832 5.312452 3.585361 25 C 5.598251 3.473895 4.010418 6.515999 6.180261 26 C 6.159325 6.718520 8.317242 6.569413 4.720260 27 C 5.225438 5.825451 7.025058 5.364896 4.127873 28 C 7.354486 7.858181 9.422651 7.643701 5.971465 29 C 6.588830 7.107213 8.299317 6.631955 5.513516 30 C 7.537654 8.026542 9.413857 7.669609 6.301486 31 C 8.921574 9.364538 10.722447 8.981620 7.721616 32 H 1.094993 2.806394 2.643626 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189931 2.642573 34 H 2.721693 1.089874 2.897556 4.203641 3.033762 35 H 2.160618 4.172496 3.509767 1.090490 2.738067 36 H 2.170086 4.239838 2.690928 1.092345 3.443601 37 H 2.162228 4.697341 4.010087 1.092016 2.722378 38 H 3.227568 2.450112 2.685727 3.766526 3.750323 39 H 3.735342 3.917148 2.133604 3.577863 4.908522 40 H 5.159346 5.044443 3.426075 5.645424 6.479977 41 H 5.604227 5.735569 3.423561 5.339523 6.999167 42 H 4.942092 2.860789 3.752270 6.229879 5.529008 43 H 4.948850 5.364148 7.159066 5.825738 3.494277 44 H 6.457703 4.456992 4.797622 7.243178 7.037814 45 H 6.334157 6.888476 8.583719 6.863460 4.839117 46 H 4.581202 5.216528 6.173969 4.623387 3.728223 47 H 8.291626 8.766129 10.410433 8.612447 6.866410 48 H 7.060608 7.544426 8.550624 6.972589 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.634539 6.767546 0.000000 19 C 1.383902 2.789585 7.991871 0.000000 20 C 2.756200 1.392122 8.106971 2.428094 0.000000 21 C 3.402390 4.185159 6.870431 4.129434 4.804945 22 C 6.652432 7.247174 1.368381 8.008069 8.521570 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911128 7.745849 1.475048 9.258355 9.117010 25 C 4.534505 4.153236 7.384862 5.130994 4.785597 26 C 9.126014 9.106647 2.508039 10.487477 10.473725 27 C 8.099618 7.516361 2.484433 9.395695 8.888647 28 C 10.322048 10.101093 3.778904 11.674908 11.479518 29 C 9.423132 8.687916 3.763851 10.700845 10.047487 30 C 10.454439 9.913575 4.266656 11.771161 11.286237 31 C 11.808443 11.139285 5.704570 13.109707 12.500563 32 H 2.766008 3.846947 4.314983 3.986048 4.811888 33 H 4.123139 4.470988 3.660338 5.449164 5.722580 34 H 2.941982 4.210033 4.681515 4.229804 5.209822 35 H 4.551024 3.774236 4.071747 5.567100 4.933157 36 H 3.380610 2.959056 5.335423 4.155672 3.803340 37 H 4.574060 4.589825 4.289940 5.531766 5.540669 38 H 3.962578 2.851107 4.918168 5.012428 4.165153 39 H 3.355098 1.083637 6.547206 3.873186 2.148312 40 H 2.153584 3.872220 8.656681 1.082682 3.413417 41 H 3.839241 2.167384 8.869604 3.400585 1.083204 42 H 3.335896 4.693666 7.095629 3.997857 5.204917 43 H 7.568016 8.282265 2.213721 8.915156 9.545094 44 H 5.408739 4.672500 8.125402 5.877647 5.188114 45 H 9.249402 9.498274 2.735432 10.614246 10.840258 46 H 7.331021 6.551337 2.673530 8.582154 7.912606 47 H 11.258025 11.134469 4.655150 12.619836 12.511589 48 H 9.762342 8.771824 4.633909 10.984353 10.096454 21 22 23 24 25 21 C 0.000000 22 C 6.838211 0.000000 23 C 4.756546 8.826314 0.000000 24 C 7.935133 2.536641 9.768464 0.000000 25 C 2.091578 7.702566 5.217723 8.163397 0.000000 26 C 9.018904 3.022462 11.072259 1.401382 9.328772 27 C 8.101073 3.766792 9.714277 1.400870 7.981282 28 C 10.095339 4.404268 12.175061 2.421977 10.203069 29 C 9.281957 4.948105 10.949117 2.422059 8.982823 30 C 10.213263 5.202950 12.118641 2.791746 10.045039 31 C 11.475660 6.616684 13.395658 4.229676 11.164068 32 H 4.769726 4.230425 4.838887 5.697233 5.924837 33 H 3.245639 3.817516 6.102004 4.693223 3.888716 34 H 2.642696 4.445438 5.187965 5.972800 4.134718 35 H 6.321421 4.870226 5.693636 4.863818 6.510960 36 H 5.984444 5.798427 4.302207 6.375514 6.461844 37 H 6.875115 4.677665 5.930533 5.330761 7.535820 38 H 3.770819 5.622432 5.056705 5.623471 3.250884 39 H 4.680298 7.217233 3.372224 7.354276 4.237640 40 H 4.581691 8.524803 2.163075 9.987056 5.829762 41 H 5.641639 9.388895 2.141564 9.781146 5.299689 42 H 1.081186 6.862483 4.882342 8.274393 3.152496 43 H 7.558016 1.079927 9.796965 2.941672 8.488650 44 H 3.135930 8.551846 5.751162 8.775379 1.080509 45 H 9.163338 2.726810 11.317337 2.162018 9.695107 46 H 7.455810 4.031225 8.803521 2.146726 7.219641 47 H 10.969715 5.068015 13.169678 3.406306 11.139769 48 H 9.611220 5.890361 11.100885 3.406728 9.087123 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805465 6.152687 8.075679 7.531709 8.391819 33 H 5.793242 4.972650 6.892808 6.217004 7.073892 34 H 7.003583 6.440564 8.236038 7.761869 8.569044 35 H 6.184226 4.662874 7.124716 5.846254 6.978737 36 H 7.651228 6.349746 8.708958 7.585333 8.679119 37 H 6.461409 5.534650 7.555070 6.775411 7.690720 38 H 6.962337 5.267842 7.825242 6.357866 7.561293 39 H 8.745075 6.945667 9.631592 8.025294 9.311032 40 H 11.157967 10.231102 12.393762 11.563087 12.578288 41 H 11.162409 9.422353 12.094490 10.502143 11.793616 42 H 9.288404 8.601664 10.444440 9.837224 10.692657 43 H 2.915978 4.304281 4.246651 5.302433 5.276816 44 H 9.947477 8.449273 10.720967 9.341878 10.443013 45 H 1.084498 3.404067 2.133929 3.875383 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399549 3.328951 0.000000 34 H 9.947752 2.561964 1.782522 0.000000 35 H 8.227319 3.061646 4.270091 4.699874 0.000000 36 H 9.963713 2.502277 4.748153 4.521666 1.777465 37 H 9.003322 2.488039 4.909272 4.831443 1.774748 38 H 8.741807 4.038728 2.568326 3.507205 3.450930 39 H 10.468025 4.301434 4.513826 4.670692 3.444683 40 H 13.943328 4.520770 6.127507 4.696193 6.453169 41 H 12.943817 5.786124 6.577156 6.217231 5.484398 42 H 12.001742 4.678438 3.636325 2.534590 6.707276 43 H 6.618865 5.166483 4.632381 5.207278 5.932825 44 H 11.473944 6.864980 4.778358 5.186517 7.124885 45 H 4.587330 6.825708 5.997489 7.007464 6.639635 46 H 4.600625 5.592883 4.469260 5.940790 3.822511 47 H 2.674411 8.950986 7.787387 9.076024 8.139430 48 H 2.673186 8.068174 6.702770 8.301794 6.074624 36 37 38 39 40 36 H 0.000000 37 H 1.773948 0.000000 38 H 3.964108 4.801381 0.000000 39 H 3.096260 4.633110 2.389497 0.000000 40 H 4.974747 6.200487 5.988225 4.955803 0.000000 41 H 4.460767 6.230379 4.724361 2.501724 4.297704 42 H 6.205093 6.991464 4.582152 5.346138 4.212894 43 H 6.842649 5.654771 6.600776 8.272192 9.365767 44 H 7.148666 8.296923 3.767901 4.598437 6.605079 45 H 7.950906 6.661136 7.482280 9.248864 11.196924 46 H 5.533758 4.945400 4.346687 5.923834 9.469185 47 H 9.689200 8.460573 8.859452 10.691174 13.301571 48 H 7.840873 7.199152 6.450470 8.003940 11.903142 41 42 43 44 45 41 H 0.000000 42 H 6.127780 0.000000 43 H 10.431290 7.513772 0.000000 44 H 5.502457 4.168940 9.341243 0.000000 45 H 11.600572 9.311098 2.266880 10.393119 0.000000 46 H 8.400508 8.023733 4.774191 7.656004 4.295453 47 H 13.147608 11.272028 4.702547 11.668173 2.461196 48 H 10.446515 10.256971 6.322318 9.331693 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894075 0.0617346 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301230776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3386 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000931 -0.000002988 -0.000001883 2 9 0.000000592 -0.000002428 -0.000000159 3 9 -0.000000372 0.000001265 0.000000626 4 8 -0.000000138 0.000001377 0.000000711 5 7 0.000000349 -0.000001203 0.000003506 6 7 -0.000000038 0.000000013 -0.000001676 7 7 -0.000000432 0.000000484 0.000004311 8 7 -0.000000165 -0.000001384 0.000005368 9 7 -0.000000594 0.000002716 -0.000001109 10 6 -0.000000410 0.000000089 0.000000150 11 6 0.000000286 -0.000000473 -0.000001591 12 6 0.000000180 -0.000001561 0.000001524 13 6 -0.000000060 0.000000246 0.000000542 14 6 -0.000000054 0.000001176 -0.000002628 15 6 0.000000301 -0.000001305 -0.000001759 16 6 0.000000229 -0.000000778 -0.000000092 17 6 -0.000000297 0.000001858 0.000000825 18 6 0.000000597 -0.000001194 -0.000001477 19 6 0.000000184 -0.000000624 0.000000358 20 6 -0.000000482 0.000002289 0.000000670 21 6 -0.000000011 -0.000001994 0.000003597 22 6 0.000000508 -0.000002836 -0.000002087 23 6 -0.000000300 0.000000964 0.000000733 24 6 0.000000105 -0.000000277 -0.000001609 25 6 -0.000000246 0.000000153 0.000004909 26 6 0.000000337 -0.000001125 -0.000002012 27 6 -0.000000101 0.000001325 -0.000001091 28 6 0.000000239 -0.000000336 -0.000001983 29 6 -0.000000477 0.000002130 -0.000001090 30 6 -0.000000328 0.000001211 -0.000001220 31 6 -0.000000145 0.000002149 -0.000001349 32 1 0.000000375 -0.000001411 -0.000001866 33 1 0.000000241 -0.000001469 0.000001561 34 1 0.000000524 -0.000002523 0.000001059 35 1 -0.000000282 0.000001966 -0.000002434 36 1 -0.000000153 0.000001482 -0.000002693 37 1 0.000000108 0.000000624 -0.000004024 38 1 -0.000000459 0.000001508 0.000001852 39 1 -0.000000743 0.000002923 0.000000794 40 1 0.000000297 -0.000001597 0.000000076 41 1 -0.000000795 0.000003492 0.000000977 42 1 0.000000509 -0.000003171 0.000003449 43 1 0.000000855 -0.000003774 -0.000002065 44 1 -0.000000631 0.000001071 0.000006261 45 1 0.000000672 -0.000002381 -0.000002417 46 1 -0.000000365 0.000001958 -0.000000797 47 1 0.000000325 -0.000000999 -0.000002198 48 1 -0.000000666 0.000003363 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001718 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 0.000000081 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -9.55D-12 DEPred=-2.35D-11 R= 4.07D-01 Trust test= 4.07D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27952 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.23835723D-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= 2.06676511D-03 Quartic linear search produced a step of -0.35415. Iteration 1 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 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1.87575 0.00000 0.00000 -0.00000 0.00000 1.87575 A3 2.09782 0.00000 -0.00000 0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 -0.00000 0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 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0.00000 0.00000 1.92124 A58 2.10960 -0.00000 -0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 -0.00000 -0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 -0.00000 0.00000 0.00000 2.11788 A64 2.08544 -0.00000 -0.00000 0.00000 0.00000 2.08544 A65 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 -0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 -0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 -0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 -0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 -0.00000 -0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 0.00000 -0.00000 0.00000 0.00000 2.08681 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0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 -0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 -0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 -0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 0.00000 0.00000 -0.00000 -0.00000 -3.12063 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 -0.00000 0.00000 0.00000 3.13816 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 -0.00000 -0.00000 0.00000 0.00000 3.12441 D112 -0.01065 -0.00000 -0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.480644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758153 -1.550242 2.613098 2 9 0 -3.555631 -0.925036 1.740165 3 9 0 -6.938580 -0.986897 -1.491842 4 8 0 -0.783431 0.307260 -1.221425 5 7 0 -2.204341 2.004698 0.784760 6 7 0 1.569339 -1.036726 0.238602 7 7 0 -1.995106 2.742720 -0.324978 8 7 0 -3.830379 3.466206 0.764859 9 7 0 8.697221 0.779605 -1.731477 10 6 0 -1.506736 -0.179301 -0.116417 11 6 0 -0.867496 -1.537591 0.291249 12 6 0 -1.388208 0.834168 1.047324 13 6 0 -2.976249 -0.397458 -0.489809 14 6 0 -0.783598 -2.491047 -0.903366 15 6 0 0.498878 -1.349185 0.899708 16 6 0 -3.934663 -0.764734 0.452956 17 6 0 -3.420164 -0.237155 -1.803065 18 6 0 2.669318 -0.932472 1.066499 19 6 0 -5.270035 -0.968928 0.152509 20 6 0 -4.751870 -0.433006 -2.158321 21 6 0 -3.307258 2.438497 1.413073 22 6 0 2.416512 -1.173461 2.389556 23 6 0 -5.651673 -0.795629 -1.169304 24 6 0 3.974127 -0.574149 0.479264 25 6 0 -2.994006 3.608054 -0.292420 26 6 0 5.158271 -0.666265 1.223030 27 6 0 4.034623 -0.132285 -0.848717 28 6 0 6.375580 -0.316941 0.660471 29 6 0 5.247471 0.218049 -1.422679 30 6 0 6.421302 0.127380 -0.666613 31 6 0 7.681992 0.488644 -1.256354 32 1 0 -1.519277 -1.969140 1.058032 33 1 0 -0.343957 1.144535 1.132513 34 1 0 -1.719477 0.407368 1.993859 35 1 0 -0.125526 -2.073293 -1.665988 36 1 0 -1.773748 -2.651113 -1.336033 37 1 0 -0.383489 -3.455193 -0.582689 38 1 0 -1.026880 1.242000 -1.341435 39 1 0 -2.694963 0.040069 -2.559040 40 1 0 -5.980306 -1.249768 0.919871 41 1 0 -5.093334 -0.309582 -3.178860 42 1 0 -3.675368 1.985415 2.323113 43 1 0 3.095848 -1.143165 3.228499 44 1 0 -3.115506 4.364834 -1.054013 45 1 0 5.135484 -1.024527 2.246390 46 1 0 3.117835 -0.065137 -1.422341 47 1 0 7.289721 -0.391428 1.238455 48 1 0 5.291180 0.562168 -2.449892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445405 0.000000 3 F 8.741143 4.679107 0.000000 4 O 4.531044 4.239654 6.295540 0.000000 5 N 4.975619 3.364837 6.045294 2.987483 0.000000 6 N 2.561240 5.341581 8.682259 3.077907 4.877418 7 N 5.885766 4.489152 6.301551 2.864130 1.349064 8 N 7.045237 4.506630 5.880793 4.817484 2.186414 9 N 9.345176 12.848754 15.737097 9.506105 11.255059 10 C 3.802559 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114587 6.351436 2.387201 3.818182 12 C 3.569863 2.876204 6.369479 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826786 14 C 3.953179 4.138214 6.363377 2.816324 5.007993 15 C 1.744520 4.162368 7.820904 2.981163 4.309191 16 C 5.225491 1.351396 3.585403 3.725988 3.282356 17 C 6.219728 3.611926 3.610847 2.754461 3.633314 18 C 2.534987 6.261299 9.942825 4.323541 5.697270 19 C 6.536932 2.337041 2.342702 4.862712 4.317485 20 C 7.373941 4.107466 2.352166 4.144186 4.592824 21 C 5.820452 3.388515 5.775670 4.225216 1.341412 22 C 1.715252 6.012480 10.130044 5.046915 5.833382 23 C 7.480767 3.588196 1.340427 4.991879 4.852247 24 C 3.981017 7.642660 11.096972 5.128702 6.702033 25 C 7.009190 4.999574 6.173480 4.079820 2.086778 26 C 4.698377 8.733069 12.401901 6.498226 7.844372 27 C 4.972928 8.058704 11.025205 4.852397 6.794086 28 C 6.073654 10.008221 13.503635 7.428500 8.889347 29 C 6.290336 9.423632 12.245673 6.034919 7.974610 30 C 6.755900 10.316945 13.431644 7.228303 8.946090 31 C 8.189583 11.715878 14.696727 8.467438 10.208043 32 H 2.789335 2.387927 6.069226 3.304451 4.041705 33 H 3.266282 3.868748 7.410755 2.536768 2.078903 34 H 3.217816 2.282788 6.429084 3.350262 2.061183 35 H 4.400573 4.968500 6.901325 2.509483 5.192075 36 H 4.818513 3.951892 5.428571 3.121832 5.134175 37 H 3.891688 4.675450 7.063162 3.837185 5.915727 38 H 5.159582 4.537278 6.319716 0.973349 2.547318 39 H 6.419042 4.489470 4.494647 2.348309 3.909153 40 H 6.954432 2.580191 2.608400 5.832409 4.986755 41 H 8.326218 5.190388 2.590311 4.773605 5.423326 42 H 5.678122 2.970671 5.834130 4.872705 2.128573 43 H 2.451378 6.819450 11.090347 6.079010 6.631207 44 H 7.964989 5.998655 6.591555 4.683001 3.127547 45 H 4.424012 8.706414 12.639573 6.988058 8.073760 46 H 4.904937 7.434785 10.098810 3.924147 6.122179 47 H 6.774502 10.870056 14.500126 8.468469 9.802268 48 H 7.116493 9.901233 12.364646 6.202822 8.290156 6 7 8 9 10 6 N 0.000000 7 N 5.225620 0.000000 8 N 7.050553 2.253753 0.000000 9 N 7.614917 10.961657 13.053363 0.000000 10 C 3.213014 2.969883 4.411993 10.375387 0.000000 11 C 2.488334 4.469038 5.834464 10.047121 1.555562 12 C 3.591847 2.427778 3.601612 10.461386 1.547727 13 C 4.647754 3.294014 4.151100 11.798183 1.531823 14 C 2.992567 5.403203 6.895992 10.063243 2.546839 15 C 1.296372 4.946059 6.476777 8.869482 2.534488 16 C 5.514886 4.082805 4.243703 12.912057 2.561590 17 C 5.450034 3.618727 4.525195 12.160179 2.551340 18 C 1.380664 6.099188 7.854006 6.862615 4.405223 19 C 6.840253 4.972875 4.702977 14.201796 3.854640 20 C 6.787298 4.587606 4.959635 13.510391 3.842477 21 C 6.102275 2.198889 1.322885 12.519889 3.526200 22 C 2.315815 6.493654 7.949201 7.761745 4.760266 23 C 7.360934 5.157837 5.022084 14.446043 4.320756 24 C 2.460670 6.876058 8.792972 5.387731 5.527260 25 C 6.533000 1.321992 1.355537 12.114280 4.072715 26 C 3.739889 8.073929 9.903690 4.831544 6.815687 27 C 2.842164 6.700566 8.798353 4.832249 5.589735 28 C 4.878116 8.966662 10.885068 3.509108 7.921706 29 C 4.226460 7.748151 9.886517 3.508771 6.890829 30 C 5.071105 8.820014 10.876298 2.595985 7.953023 31 C 6.475042 9.979707 12.061753 1.158054 9.283229 32 H 3.328726 4.933635 5.913555 10.941380 2.140798 33 H 3.036063 2.721171 4.204815 9.490970 2.159728 34 H 3.997830 3.302551 3.914440 11.069069 2.200614 35 H 2.752181 5.337379 7.093729 9.272765 2.810003 36 H 4.032611 5.492237 6.787125 11.025760 2.769226 37 H 3.215127 6.409200 7.848739 10.085263 3.494362 38 H 3.798614 2.054947 4.152490 9.742899 1.936757 39 H 5.212539 3.575633 4.906719 11.446118 2.725144 40 H 7.583315 5.776801 5.185232 15.052501 4.715148 41 H 7.523231 5.201943 5.603976 13.909014 4.717967 42 H 6.401990 3.226326 2.155210 13.075727 3.916665 43 H 3.358726 7.324283 8.676892 7.724880 5.770727 44 H 7.266050 2.101914 2.151016 12.363387 4.910843 45 H 4.092523 8.464597 10.136485 5.635981 7.100448 46 H 2.469931 5.935524 8.095179 5.651433 4.806780 47 H 5.842849 9.923469 11.779740 3.488964 8.902715 48 H 4.861744 7.896837 10.098064 3.487767 7.225410 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059716 0.000000 15 C 1.507547 2.889621 3.861741 2.489914 0.000000 16 C 3.167170 3.064994 1.393648 3.840439 4.494158 17 C 3.548718 3.660777 1.395492 3.583429 4.888812 18 C 3.670999 4.425483 5.880541 4.269913 2.216366 19 C 4.441281 4.372691 2.449614 4.853847 5.829516 20 C 4.723226 4.816234 2.436807 4.643019 6.145020 21 C 4.797937 2.527923 3.431205 6.002929 5.394140 22 C 3.914101 4.506446 6.162369 4.777036 2.434717 23 C 5.056884 5.074131 2.788933 5.161716 6.512796 24 C 4.940130 5.573212 7.019832 5.312449 3.585361 25 C 5.598248 3.473895 4.010412 6.515995 6.180261 26 C 6.159326 6.718524 8.317241 6.569414 4.720261 27 C 5.225436 5.825470 7.025059 5.364886 4.127872 28 C 7.354486 7.858188 9.422650 7.643701 5.971465 29 C 6.588827 7.107233 8.299317 6.631944 5.513514 30 C 7.537653 8.026555 9.413856 7.669603 6.301486 31 C 8.921572 9.364553 10.722447 8.981613 7.721616 32 H 1.094993 2.806391 2.643627 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189933 2.642575 34 H 2.721693 1.089874 2.897555 4.203640 3.033766 35 H 2.160619 4.172499 3.509763 1.090490 2.738066 36 H 2.170086 4.239836 2.690923 1.092345 3.443600 37 H 2.162228 4.697341 4.010084 1.092016 2.722378 38 H 3.227567 2.450113 2.685727 3.766528 3.750320 39 H 3.735344 3.917149 2.133604 3.577865 4.908521 40 H 5.159344 5.044442 3.426075 5.645417 6.479978 41 H 5.604228 5.735569 3.423561 5.339521 6.999166 42 H 4.942083 2.860788 3.752250 6.229864 5.529011 43 H 4.948849 5.364153 7.159068 5.825736 3.494276 44 H 6.457700 4.456992 4.797618 7.243175 7.037812 45 H 6.334160 6.888474 8.583718 6.863467 4.839119 46 H 4.581199 5.216553 6.173971 4.623371 3.728221 47 H 8.291627 8.766132 10.410431 8.612449 6.866411 48 H 7.060604 7.544450 8.550625 6.972574 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634541 6.767544 0.000000 19 C 1.383902 2.789585 7.991873 0.000000 20 C 2.756200 1.392122 8.106970 2.428094 0.000000 21 C 3.402375 4.185141 6.870444 4.129415 4.804924 22 C 6.652436 7.247174 1.368381 8.008072 8.521570 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911130 7.745846 1.475048 9.258356 9.117006 25 C 4.534501 4.153227 7.384868 5.130988 4.785587 26 C 9.126016 9.106643 2.508039 10.487479 10.473722 27 C 8.099621 7.516357 2.484433 9.395695 8.888642 28 C 10.322049 10.101089 3.778905 11.674908 11.479513 29 C 9.423134 8.687912 3.763852 10.700845 10.047481 30 C 10.454440 9.913570 4.266656 11.771161 11.286231 31 C 11.808445 11.139280 5.704570 13.109707 12.500557 32 H 2.766008 3.846950 4.314984 3.986049 4.811891 33 H 4.123139 4.470988 3.660347 5.449163 5.722580 34 H 2.941981 4.210033 4.681526 4.229802 5.209821 35 H 4.551019 3.774233 4.071745 5.567093 4.933152 36 H 3.380601 2.959054 5.335421 4.155663 3.803336 37 H 4.574053 4.589823 4.289939 5.531759 5.540666 38 H 3.962578 2.851108 4.918166 5.012429 4.165154 39 H 3.355098 1.083637 6.547203 3.873186 2.148312 40 H 2.153584 3.872220 8.656684 1.082682 3.413417 41 H 3.839241 2.167384 8.869601 3.400585 1.083204 42 H 3.335872 4.693644 7.095645 3.997828 5.204889 43 H 7.568021 8.282265 2.213721 8.915160 9.545095 44 H 5.408737 4.672493 8.125405 5.877644 5.188107 45 H 9.249403 9.498271 2.735433 10.614248 10.840256 46 H 7.331024 6.551334 2.673530 8.582154 7.912601 47 H 11.258026 11.134464 4.655150 12.619836 12.511584 48 H 9.762344 8.771819 4.633909 10.984353 10.096447 21 22 23 24 25 21 C 0.000000 22 C 6.838224 0.000000 23 C 4.756525 8.826316 0.000000 24 C 7.935150 2.536642 9.768462 0.000000 25 C 2.091578 7.702570 5.217715 8.163406 0.000000 26 C 9.018916 3.022462 11.072258 1.401382 9.328774 27 C 8.101100 3.766794 9.714274 1.400870 7.981305 28 C 10.095355 4.404269 12.175058 2.421977 10.203075 29 C 9.281986 4.948107 10.949113 2.422059 8.982848 30 C 10.213287 5.202951 12.118638 2.791746 10.045055 31 C 11.475686 6.616686 13.395654 4.229676 11.164086 32 H 4.769717 4.230425 4.838890 5.697233 5.924833 33 H 3.245644 3.817519 6.102003 4.693235 3.888717 34 H 2.642697 4.445447 5.187964 5.972813 4.134718 35 H 6.321414 4.870224 5.693630 4.863814 6.510957 36 H 5.984427 5.798426 4.302200 6.375511 6.461836 37 H 6.875105 4.677665 5.930527 5.330758 7.535815 38 H 3.770815 5.622428 5.056706 5.623470 3.250881 39 H 4.680283 7.217231 3.372224 7.354272 4.237630 40 H 4.581675 8.524808 2.163075 9.987058 5.829758 41 H 5.641619 9.388894 2.141564 9.781141 5.299678 42 H 1.081186 6.862500 4.882312 8.274413 3.152496 43 H 7.558032 1.079927 9.796968 2.941673 8.488656 44 H 3.135930 8.551848 5.751157 8.775385 1.080509 45 H 9.163342 2.726809 11.317337 2.162018 9.695100 46 H 7.455842 4.031227 8.803518 2.146726 7.219672 47 H 10.969728 5.068015 13.169676 3.406306 11.139770 48 H 9.611255 5.890363 11.100880 3.406729 9.087156 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805466 6.152685 8.075679 7.531707 8.391818 33 H 5.793247 4.972676 6.892817 6.217029 7.073909 34 H 7.003591 6.440584 8.236049 7.761890 8.569060 35 H 6.184227 4.662862 7.124715 5.846242 6.978730 36 H 7.651230 6.349735 8.708957 7.585322 8.679112 37 H 6.461413 5.534637 7.555071 6.775397 7.690713 38 H 6.962331 5.267849 7.825237 6.357873 7.561295 39 H 8.745070 6.945663 9.631586 8.025288 9.311025 40 H 11.157970 10.231103 12.393764 11.563088 12.578289 41 H 11.162405 9.422346 12.094483 10.502134 11.793608 42 H 9.288421 8.601692 10.444462 9.837255 10.692685 43 H 2.915978 4.304284 4.246652 5.302437 5.276819 44 H 9.947476 8.449294 10.720970 9.341902 10.443027 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399568 3.328948 0.000000 34 H 9.947769 2.561960 1.782522 0.000000 35 H 8.227311 3.061646 4.270097 4.699876 0.000000 36 H 9.963706 2.502277 4.748154 4.521662 1.777465 37 H 9.003314 2.488038 4.909274 4.831442 1.774748 38 H 8.741809 4.038728 2.568327 3.507206 3.450933 39 H 10.468018 4.301438 4.513827 4.670692 3.444684 40 H 13.943329 4.520770 6.127506 4.696192 6.453163 41 H 12.943808 5.786127 6.577156 6.217230 5.484394 42 H 12.001772 4.678425 3.636331 2.534591 6.707265 43 H 6.618868 5.166483 4.632385 5.207288 5.932823 44 H 11.473960 6.864977 4.778358 5.186517 7.124883 45 H 4.587330 6.825712 5.997485 7.007466 6.639641 46 H 4.600625 5.592879 4.469295 5.940814 3.822492 47 H 2.674411 8.950988 7.787390 9.076032 8.139431 48 H 2.673186 8.068171 6.702801 8.301818 6.074608 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964111 4.801382 0.000000 39 H 3.096263 4.633112 2.389498 0.000000 40 H 4.974737 6.200479 5.988226 4.955803 0.000000 41 H 4.460766 6.230378 4.724361 2.501723 4.297704 42 H 6.205071 6.991449 4.582147 5.346119 4.212866 43 H 6.842648 5.654770 6.600773 8.272191 9.365773 44 H 7.148661 8.296920 3.767899 4.598429 6.605078 45 H 7.950913 6.661148 7.482270 9.248860 11.196927 46 H 5.533742 4.945378 4.346702 5.923831 9.469186 47 H 9.689202 8.460578 8.859445 10.691168 13.301574 48 H 7.840858 7.199132 6.450482 8.003935 11.903143 41 42 43 44 45 41 H 0.000000 42 H 6.127752 0.000000 43 H 10.431290 7.513794 0.000000 44 H 5.502449 4.168940 9.341246 0.000000 45 H 11.600569 9.311109 2.266876 10.393109 0.000000 46 H 8.400501 8.023765 4.774195 7.656034 4.295454 47 H 13.147602 11.272047 4.702547 11.668170 2.461195 48 H 10.446505 10.257006 6.322322 9.331726 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617345 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6303761488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000779 -0.000003247 -0.000001970 2 9 0.000000518 -0.000002411 -0.000000054 3 9 -0.000000265 0.000001287 0.000000682 4 8 -0.000000322 0.000001384 0.000000717 5 7 0.000000296 -0.000000945 0.000003286 6 7 0.000000110 -0.000000284 -0.000001514 7 7 -0.000000501 0.000000144 0.000003839 8 7 -0.000000125 -0.000001320 0.000005335 9 7 -0.000000559 0.000002739 -0.000001131 10 6 -0.000000039 0.000000027 0.000000239 11 6 0.000000225 -0.000000454 -0.000001562 12 6 0.000000104 -0.000001496 0.000001432 13 6 -0.000000014 0.000000348 0.000000378 14 6 -0.000000039 0.000001040 -0.000002715 15 6 0.000000368 -0.000001034 -0.000001716 16 6 0.000000110 -0.000000912 0.000000146 17 6 -0.000000501 0.000001934 0.000000624 18 6 0.000000401 -0.000001138 -0.000001758 19 6 0.000000084 -0.000000593 0.000000254 20 6 -0.000000517 0.000002251 0.000000803 21 6 0.000000009 -0.000002010 0.000003857 22 6 0.000000673 -0.000002682 -0.000001978 23 6 -0.000000258 0.000000993 0.000000540 24 6 0.000000184 -0.000000321 -0.000001591 25 6 -0.000000107 0.000000181 0.000005311 26 6 0.000000273 -0.000001160 -0.000002060 27 6 -0.000000217 0.000001327 -0.000001033 28 6 0.000000173 -0.000000426 -0.000001786 29 6 -0.000000546 0.000002146 -0.000001028 30 6 -0.000000291 0.000001242 -0.000001322 31 6 -0.000000064 0.000002179 -0.000001367 32 1 0.000000422 -0.000001422 -0.000001890 33 1 0.000000187 -0.000001433 0.000001515 34 1 0.000000520 -0.000002559 0.000001090 35 1 -0.000000285 0.000002008 -0.000002399 36 1 -0.000000155 0.000001464 -0.000002684 37 1 0.000000115 0.000000661 -0.000004024 38 1 -0.000000454 0.000001535 0.000001900 39 1 -0.000000654 0.000002895 0.000000835 40 1 0.000000326 -0.000001588 0.000000101 41 1 -0.000000776 0.000003472 0.000001035 42 1 0.000000478 -0.000003116 0.000003512 43 1 0.000000910 -0.000003722 -0.000002057 44 1 -0.000000623 0.000001034 0.000006234 45 1 0.000000663 -0.000002400 -0.000002469 46 1 -0.000000343 0.000001976 -0.000000758 47 1 0.000000381 -0.000001007 -0.000002230 48 1 -0.000000651 0.000003411 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000052 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -1.09D-11 DEPred=-2.48D-11 R= 4.40D-01 Trust test= 4.40D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27952 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.09780210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 -0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 -0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 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2.09389 A78 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13846 -0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00611 0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 -0.00000 0.00000 -0.00001 -0.00001 3.12662 D5 -2.90049 -0.00000 0.00000 -0.00000 -0.00000 -2.90049 D6 -0.82162 -0.00000 0.00000 -0.00000 -0.00000 -0.82162 D7 1.30042 0.00000 0.00000 -0.00000 -0.00000 1.30042 D8 3.02898 0.00000 0.00000 0.00001 0.00001 3.02898 D9 0.01399 0.00000 0.00000 0.00000 0.00000 0.01399 D10 -1.01982 0.00000 0.00000 0.00001 0.00001 -1.01981 D11 1.05759 0.00000 0.00000 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0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00001 0.00001 -3.12062 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D106 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 0.00000 0.00000 -0.00001 -0.00001 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.283961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758152 -1.550248 2.613103 2 9 0 -3.555630 -0.925011 1.740176 3 9 0 -6.938586 -0.986899 -1.491824 4 8 0 -0.783433 0.307236 -1.221438 5 7 0 -2.204327 2.004701 0.784735 6 7 0 1.569337 -1.036735 0.238605 7 7 0 -1.995099 2.742707 -0.325015 8 7 0 -3.830356 3.466221 0.764830 9 7 0 8.697210 0.779645 -1.731461 10 6 0 -1.506736 -0.179310 -0.116422 11 6 0 -0.867499 -1.537599 0.291257 12 6 0 -1.388199 0.834170 1.047307 13 6 0 -2.976250 -0.397466 -0.489807 14 6 0 -0.783605 -2.491066 -0.903351 15 6 0 0.498875 -1.349192 0.899713 16 6 0 -3.934664 -0.764725 0.452965 17 6 0 -3.420168 -0.237179 -1.803064 18 6 0 2.669315 -0.932477 1.066502 19 6 0 -5.270038 -0.968916 0.152523 20 6 0 -4.751875 -0.433029 -2.158315 21 6 0 -3.307234 2.438517 1.413053 22 6 0 2.416511 -1.173463 2.389559 23 6 0 -5.651678 -0.795633 -1.169291 24 6 0 3.974123 -0.574149 0.479268 25 6 0 -2.993988 3.608053 -0.292457 26 6 0 5.158277 -0.666345 1.223007 27 6 0 4.034606 -0.132196 -0.848684 28 6 0 6.375585 -0.317010 0.660452 29 6 0 5.247452 0.218150 -1.422642 30 6 0 6.421294 0.127402 -0.666602 31 6 0 7.681983 0.488676 -1.256340 32 1 0 -1.519281 -1.969140 1.058044 33 1 0 -0.343946 1.144534 1.132488 34 1 0 -1.719464 0.407382 1.993849 35 1 0 -0.125531 -2.073320 -1.665976 36 1 0 -1.773755 -2.651133 -1.336016 37 1 0 -0.383498 -3.455210 -0.582665 38 1 0 -1.026879 1.241975 -1.341458 39 1 0 -2.694966 0.040031 -2.559044 40 1 0 -5.980309 -1.249743 0.919890 41 1 0 -5.093341 -0.309617 -3.178855 42 1 0 -3.675339 1.985449 2.323102 43 1 0 3.095848 -1.143156 3.228501 44 1 0 -3.115491 4.364823 -1.054058 45 1 0 5.135498 -1.024683 2.246340 46 1 0 3.117810 -0.064987 -1.422288 47 1 0 7.289734 -0.391561 1.238414 48 1 0 5.291152 0.562340 -2.449832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445407 0.000000 3 F 8.741142 4.679107 0.000000 4 O 4.531052 4.239654 6.295539 0.000000 5 N 4.975629 3.364833 6.045296 2.987483 0.000000 6 N 2.561240 5.341580 8.682259 3.077906 4.877410 7 N 5.885779 4.489146 6.301545 2.864128 1.349064 8 N 7.045245 4.506627 5.880805 4.817487 2.186413 9 N 9.345174 12.848744 15.737097 9.506097 11.255022 10 C 3.802564 2.863738 5.661177 1.407464 2.463458 11 C 2.834409 3.114591 6.351436 2.387201 3.818183 12 C 3.569873 2.876203 6.369480 2.406367 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826788 14 C 3.953175 4.138223 6.363381 2.816322 5.007994 15 C 1.744520 4.162370 7.820904 2.981165 4.309191 16 C 5.225492 1.351396 3.585403 3.725987 3.282355 17 C 6.219730 3.611927 3.610847 2.754460 3.633318 18 C 2.534987 6.261296 9.942824 4.323543 5.697262 19 C 6.536932 2.337041 2.342702 4.862711 4.317485 20 C 7.373941 4.107466 2.352166 4.144185 4.592828 21 C 5.820459 3.388515 5.775682 4.225219 1.341412 22 C 1.715253 6.012478 10.130043 5.046920 5.833381 23 C 7.480767 3.588196 1.340426 4.991878 4.852249 24 C 3.981016 7.642655 11.096971 5.128701 6.702016 25 C 7.009201 4.999570 6.173485 4.079823 2.086778 26 C 4.698377 8.733072 12.401902 6.498237 7.844394 27 C 4.972925 8.058687 11.025202 4.852374 6.794017 28 C 6.073654 10.008222 13.503636 7.428507 8.889358 29 C 6.290332 9.423614 12.245671 6.034898 7.974540 30 C 6.755897 10.316936 13.431644 7.228297 8.946059 31 C 8.189580 11.715868 14.696728 8.467432 10.208009 32 H 2.789334 2.387934 6.069224 3.304451 4.041708 33 H 3.266296 3.868749 7.410756 2.536766 2.078903 34 H 3.217822 2.282789 6.429088 3.350261 2.061183 35 H 4.400570 4.968507 6.901330 2.509481 5.192074 36 H 4.818510 3.951903 5.428576 3.121829 5.134177 37 H 3.891681 4.675459 7.063165 3.837184 5.915728 38 H 5.159593 4.537276 6.319713 0.973349 2.547318 39 H 6.419044 4.489470 4.494648 2.348308 3.909158 40 H 6.954432 2.580191 2.608400 5.832408 4.986753 41 H 8.326218 5.190388 2.590311 4.773604 5.423330 42 H 5.678125 2.970675 5.834149 4.872708 2.128573 43 H 2.451379 6.819447 11.090345 6.079014 6.631203 44 H 7.965001 5.998650 6.591557 4.683004 3.127547 45 H 4.424013 8.706426 12.639573 6.988078 8.073815 46 H 4.904932 7.434757 10.098804 3.924103 6.122067 47 H 6.774503 10.870063 14.500128 8.468483 9.802301 48 H 7.116489 9.901208 12.364643 6.202790 8.290056 6 7 8 9 10 6 N 0.000000 7 N 5.225615 0.000000 8 N 7.050546 2.253753 0.000000 9 N 7.614918 10.961623 13.053316 0.000000 10 C 3.213011 2.969882 4.411996 10.375377 0.000000 11 C 2.488334 4.469037 5.834467 10.047123 1.555562 12 C 3.591838 2.427778 3.601612 10.461357 1.547727 13 C 4.647753 3.294010 4.151106 11.798177 1.531823 14 C 2.992570 5.403200 6.895997 10.063258 2.546839 15 C 1.296372 4.946060 6.476776 8.869483 2.534488 16 C 5.514885 4.082799 4.243706 12.912050 2.561591 17 C 5.450033 3.618725 4.525207 12.160177 2.551339 18 C 1.380664 6.099185 7.853997 6.862615 4.405220 19 C 6.840253 4.972868 4.702983 14.201792 3.854641 20 C 6.787297 4.587603 4.959649 13.510391 3.842477 21 C 6.102266 2.198889 1.322885 12.519845 3.526204 22 C 2.315815 6.493658 7.949198 7.761741 4.760267 23 C 7.360934 5.157832 5.022095 14.446042 4.320756 24 C 2.460671 6.876046 8.792952 5.387730 5.527255 25 C 6.532994 1.321992 1.355537 12.114237 4.072717 26 C 3.739884 8.073958 9.903714 4.831544 6.815693 27 C 2.842172 6.700495 8.798275 4.832249 5.589713 28 C 4.878112 8.966681 10.885079 3.509109 7.921709 29 C 4.226466 7.748078 9.886435 3.508771 6.890808 30 C 5.071105 8.819987 10.876260 2.595985 7.953014 31 C 6.475043 9.979676 12.061709 1.158054 9.283220 32 H 3.328726 4.933635 5.913559 10.941383 2.140798 33 H 3.036051 2.721172 4.204813 9.490935 2.159727 34 H 3.997820 3.302552 3.914440 11.069039 2.200615 35 H 2.752184 5.337376 7.093733 9.272781 2.810003 36 H 4.032614 5.492234 6.787134 11.025775 2.769227 37 H 3.215132 6.409198 7.848744 10.085286 3.494362 38 H 3.798612 2.054946 4.152493 9.742883 1.936757 39 H 5.212537 3.575634 4.906733 11.446117 2.725143 40 H 7.583315 5.776794 5.185234 15.052496 4.715148 41 H 7.523231 5.201941 5.603993 13.909016 4.717967 42 H 6.401980 3.226326 2.155210 13.075681 3.916670 43 H 3.358726 7.324285 8.676885 7.724872 5.770727 44 H 7.266045 2.101913 2.151016 12.363344 4.910845 45 H 4.092512 8.464662 10.136549 5.635983 7.100463 46 H 2.469945 5.935401 8.095055 5.651434 4.806743 47 H 5.842843 9.923511 11.779777 3.488965 8.902725 48 H 4.861753 7.896726 10.097944 3.487766 7.225380 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902281 3.059718 0.000000 15 C 1.507547 2.889620 3.861741 2.489914 0.000000 16 C 3.167173 3.064995 1.393648 3.840445 4.494158 17 C 3.548717 3.660779 1.395492 3.583428 4.888812 18 C 3.670999 4.425475 5.880539 4.269914 2.216366 19 C 4.441283 4.372692 2.449614 4.853853 5.829517 20 C 4.723225 4.816235 2.436807 4.643019 6.145020 21 C 4.797941 2.527923 3.431214 6.002935 5.394138 22 C 3.914102 4.506445 6.162369 4.777036 2.434717 23 C 5.056884 5.074132 2.788933 5.161720 6.512796 24 C 4.940130 5.573197 7.019829 5.312454 3.585360 25 C 5.598251 3.473895 4.010416 6.515998 6.180262 26 C 6.159320 6.718539 8.317245 6.569396 4.720257 27 C 5.225443 5.825414 7.025045 5.364924 4.127876 28 C 7.354483 7.858194 9.422653 7.643690 5.971462 29 C 6.588834 7.107179 8.299304 6.631980 5.513518 30 C 7.537655 8.026530 9.413851 7.669615 6.301486 31 C 8.921575 9.364526 10.722441 8.981628 7.721616 32 H 1.094993 2.806394 2.643626 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189931 2.642574 34 H 2.721694 1.089874 2.897557 4.203641 3.033762 35 H 2.160618 4.172497 3.509766 1.090490 2.738066 36 H 2.170086 4.239837 2.690926 1.092345 3.443600 37 H 2.162228 4.697342 4.010086 1.092016 2.722378 38 H 3.227568 2.450113 2.685726 3.766526 3.750323 39 H 3.735340 3.917150 2.133604 3.577859 4.908520 40 H 5.159347 5.044443 3.426075 5.645425 6.479978 41 H 5.604226 5.735570 3.423561 5.339519 6.999165 42 H 4.942088 2.860788 3.752262 6.229872 5.529008 43 H 4.948850 5.364150 7.159068 5.825737 3.494277 44 H 6.457703 4.456992 4.797620 7.243177 7.037814 45 H 6.334147 6.888515 8.583727 6.863425 4.839109 46 H 4.581213 5.216464 6.173947 4.623439 3.728229 47 H 8.291621 8.766154 10.410438 8.612426 6.866407 48 H 7.060616 7.544375 8.550606 6.972629 6.151367 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634539 6.767544 0.000000 19 C 1.383902 2.789585 7.991871 0.000000 20 C 2.756200 1.392122 8.106969 2.428094 0.000000 21 C 3.402381 4.185154 6.870433 4.129423 4.804938 22 C 6.652434 7.247174 1.368380 8.008071 8.521570 23 C 2.362373 2.386038 8.617216 1.386676 1.385386 24 C 7.911126 7.745845 1.475048 9.258353 9.117006 25 C 4.534502 4.153236 7.384862 5.130990 4.785596 26 C 9.126019 9.106647 2.508038 10.487480 10.473724 27 C 8.099607 7.516349 2.484433 9.395686 8.888637 28 C 10.322051 10.101092 3.778904 11.674909 11.479515 29 C 9.423120 8.687904 3.763851 10.700835 10.047477 30 C 10.454434 9.913569 4.266655 11.771157 11.286231 31 C 11.808438 11.139278 5.704569 13.109703 12.500557 32 H 2.766010 3.846946 4.314983 3.986049 4.811887 33 H 4.123139 4.470988 3.660337 5.449164 5.722580 34 H 2.941983 4.210035 4.681515 4.229805 5.209824 35 H 4.551024 3.774233 4.071747 5.567099 4.933154 36 H 3.380609 2.959052 5.335423 4.155671 3.803336 37 H 4.574059 4.589822 4.289942 5.531766 5.540665 38 H 3.962576 2.851106 4.918167 5.012426 4.165152 39 H 3.355098 1.083637 6.547203 3.873186 2.148312 40 H 2.153584 3.872220 8.656682 1.082682 3.413417 41 H 3.839241 2.167384 8.869601 3.400585 1.083204 42 H 3.335883 4.693659 7.095631 3.997843 5.204908 43 H 7.568019 8.282265 2.213720 8.915158 9.545094 44 H 5.408735 4.672500 8.125401 5.877643 5.188113 45 H 9.249411 9.498277 2.735431 10.614253 10.840258 46 H 7.331002 6.551320 2.673530 8.582139 7.912593 47 H 11.258032 11.134470 4.655150 12.619841 12.511588 48 H 9.762326 8.771808 4.633909 10.984340 10.096441 21 22 23 24 25 21 C 0.000000 22 C 6.838218 0.000000 23 C 4.756538 8.826315 0.000000 24 C 7.935129 2.536640 9.768461 0.000000 25 C 2.091578 7.702571 5.217720 8.163390 0.000000 26 C 9.018934 3.022465 11.072260 1.401382 9.328802 27 C 8.101027 3.766787 9.714269 1.400870 7.981227 28 C 10.095362 4.404270 12.175060 2.421976 10.203091 29 C 9.281910 4.948100 10.949108 2.422059 8.982767 30 C 10.213251 5.202947 12.118636 2.791745 10.045022 31 C 11.475645 6.616682 13.395653 4.229676 11.164047 32 H 4.769722 4.230425 4.838888 5.697233 5.924837 33 H 3.245641 3.817520 6.102004 4.693217 3.888717 34 H 2.642697 4.445441 5.187967 5.972796 4.134718 35 H 6.321418 4.870224 5.693634 4.863820 6.510960 36 H 5.984437 5.798426 4.302205 6.375516 6.461841 37 H 6.875111 4.677664 5.930531 5.330767 7.535819 38 H 3.770817 5.622434 5.056704 5.623466 3.250884 39 H 4.680296 7.217232 3.372224 7.354271 4.237642 40 H 4.581681 8.524806 2.163075 9.987055 5.829757 41 H 5.641634 9.388894 2.141564 9.781141 5.299690 42 H 1.081186 6.862490 4.882330 8.274390 3.152496 43 H 7.558022 1.079927 9.796967 2.941670 8.488653 44 H 3.135930 8.551850 5.751159 8.775372 1.080509 45 H 9.163398 2.726818 11.317339 2.162017 9.695168 46 H 7.455728 4.031218 8.803508 2.146726 7.219544 47 H 10.969758 5.068018 13.169680 3.406306 11.139812 48 H 9.611148 5.890355 11.100873 3.406729 9.087033 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805459 6.152693 8.075675 7.531714 8.391819 33 H 5.793267 4.972604 6.892824 6.216961 7.073879 34 H 7.003600 6.440532 8.236050 7.761839 8.569034 35 H 6.184208 4.662903 7.124704 5.846281 6.978743 36 H 7.651212 6.349771 8.708947 7.585357 8.679124 37 H 6.461385 5.534694 7.555054 6.775451 7.690732 38 H 6.962351 5.267808 7.825251 6.357833 7.561283 39 H 8.745074 6.945655 9.631590 8.025281 9.311024 40 H 11.157971 10.231093 12.393765 11.563078 12.578285 41 H 11.162406 9.422345 12.094486 10.502134 11.793609 42 H 9.288434 8.601622 10.444463 9.837182 10.692646 43 H 2.915985 4.304271 4.246654 5.302423 5.276812 44 H 9.947508 8.449215 10.720990 9.341818 10.442994 45 H 1.084498 3.404067 2.133930 3.875384 3.386120 46 H 3.394514 1.083537 3.874845 2.148382 3.394273 47 H 2.149152 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801045 0.000000 33 H 8.399534 3.328952 0.000000 34 H 9.947740 2.561964 1.782522 0.000000 35 H 8.227327 3.061646 4.270092 4.699875 0.000000 36 H 9.963720 2.502277 4.748153 4.521666 1.777465 37 H 9.003336 2.488038 4.909273 4.831444 1.774748 38 H 8.741795 4.038729 2.568326 3.507205 3.450931 39 H 10.468017 4.301433 4.513827 4.670694 3.444680 40 H 13.943324 4.520772 6.127507 4.696195 6.453170 41 H 12.943811 5.786123 6.577156 6.217233 5.484394 42 H 12.001729 4.678433 3.636328 2.534591 6.707271 43 H 6.618860 5.166484 4.632384 5.207280 5.932824 44 H 11.473921 6.864979 4.778358 5.186517 7.124885 45 H 4.587331 6.825697 5.997539 7.007501 6.639600 46 H 4.600626 5.592893 4.469180 5.940736 3.822571 47 H 2.674411 8.950980 7.787418 9.076048 8.139408 48 H 2.673186 8.068183 6.702708 8.301749 6.074668 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964107 4.801381 0.000000 39 H 3.096255 4.633106 2.389498 0.000000 40 H 4.974747 6.200488 5.988223 4.955803 0.000000 41 H 4.460763 6.230375 4.724360 2.501724 4.297704 42 H 6.205084 6.991457 4.582150 5.346133 4.212879 43 H 6.842649 5.654771 6.600777 8.272191 9.365771 44 H 7.148664 8.296922 3.767900 4.598440 6.605074 45 H 7.950873 6.661085 7.482308 9.248865 11.196932 46 H 5.533805 4.945476 4.346623 5.923817 9.469171 47 H 9.689179 8.460542 8.859472 10.691174 13.301578 48 H 7.840912 7.199213 6.450419 8.003924 11.903129 41 42 43 44 45 41 H 0.000000 42 H 6.127772 0.000000 43 H 10.431290 7.513780 0.000000 44 H 5.502458 4.168940 9.341246 0.000000 45 H 11.600569 9.311157 2.266903 10.393181 0.000000 46 H 8.400498 8.023659 4.774178 7.655902 4.295453 47 H 13.147605 11.272070 4.702555 11.668218 2.461197 48 H 10.446505 10.256905 6.322305 9.331597 4.959527 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894075 0.0617347 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6305943222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 0.000002 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3372 2981. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000746 -0.000002841 -0.000001968 2 9 0.000000604 -0.000002427 -0.000000139 3 9 -0.000000347 0.000001264 0.000000647 4 8 -0.000000224 0.000001437 0.000000620 5 7 0.000000127 -0.000001172 0.000003213 6 7 -0.000000002 0.000000078 -0.000001510 7 7 0.000000113 0.000000840 0.000004457 8 7 0.000000328 -0.000000803 0.000005795 9 7 -0.000000554 0.000002771 -0.000001091 10 6 -0.000000135 -0.000000003 0.000000238 11 6 0.000000241 -0.000000385 -0.000001542 12 6 0.000000196 -0.000001577 0.000001505 13 6 -0.000000074 0.000000301 0.000000449 14 6 -0.000000068 0.000001055 -0.000002700 15 6 0.000000400 -0.000001360 -0.000001740 16 6 0.000000189 -0.000000842 0.000000134 17 6 -0.000000407 0.000001887 0.000000681 18 6 0.000000420 -0.000001059 -0.000001640 19 6 0.000000082 -0.000000617 0.000000243 20 6 -0.000000550 0.000002262 0.000000739 21 6 -0.000000189 -0.000002234 0.000003547 22 6 0.000000664 -0.000003022 -0.000002027 23 6 -0.000000200 0.000001000 0.000000641 24 6 0.000000122 -0.000000286 -0.000001592 25 6 -0.000000861 -0.000000647 0.000004606 26 6 0.000000401 -0.000001091 -0.000002061 27 6 -0.000000118 0.000001316 -0.000001134 28 6 0.000000154 -0.000000312 -0.000001985 29 6 -0.000000314 0.000002089 -0.000000963 30 6 -0.000000222 0.000001305 -0.000001322 31 6 -0.000000396 0.000001999 -0.000001317 32 1 0.000000341 -0.000001412 -0.000001850 33 1 0.000000229 -0.000001466 0.000001560 34 1 0.000000484 -0.000002569 0.000001085 35 1 -0.000000278 0.000001992 -0.000002420 36 1 -0.000000159 0.000001468 -0.000002698 37 1 0.000000108 0.000000652 -0.000004029 38 1 -0.000000427 0.000001528 0.000001864 39 1 -0.000000695 0.000002922 0.000000828 40 1 0.000000330 -0.000001601 0.000000103 41 1 -0.000000777 0.000003491 0.000001015 42 1 0.000000452 -0.000003149 0.000003467 43 1 0.000000896 -0.000003800 -0.000002051 44 1 -0.000000591 0.000001079 0.000006290 45 1 0.000000668 -0.000002366 -0.000002400 46 1 -0.000000352 0.000001942 -0.000000796 47 1 0.000000320 -0.000000986 -0.000002199 48 1 -0.000000676 0.000003349 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006290 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000079 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 4.46D-11 DEPred=-3.28D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27952 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.48594444D-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: 0.41682 0.58318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 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-0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.255860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758154 -1.550246 2.613102 2 9 0 -3.555630 -0.925023 1.740172 3 9 0 -6.938582 -0.986892 -1.491833 4 8 0 -0.783429 0.307248 -1.221428 5 7 0 -2.204331 2.004701 0.784749 6 7 0 1.569338 -1.036730 0.238605 7 7 0 -1.995093 2.742718 -0.324991 8 7 0 -3.830377 3.466201 0.764829 9 7 0 8.697214 0.779629 -1.731471 10 6 0 -1.506735 -0.179305 -0.116417 11 6 0 -0.867498 -1.537595 0.291257 12 6 0 -1.388202 0.834170 1.047318 13 6 0 -2.976248 -0.397460 -0.489806 14 6 0 -0.783604 -2.491058 -0.903354 15 6 0 0.498877 -1.349189 0.899713 16 6 0 -3.934662 -0.764728 0.452961 17 6 0 -3.420164 -0.237163 -1.803063 18 6 0 2.669317 -0.932476 1.066501 19 6 0 -5.270036 -0.968919 0.152517 20 6 0 -4.751871 -0.433013 -2.158316 21 6 0 -3.307256 2.438497 1.413051 22 6 0 2.416513 -1.173464 2.389558 23 6 0 -5.651674 -0.795626 -1.169297 24 6 0 3.974125 -0.574150 0.479266 25 6 0 -2.993996 3.608049 -0.292445 26 6 0 5.158276 -0.666310 1.223016 27 6 0 4.034612 -0.132235 -0.848699 28 6 0 6.375583 -0.316979 0.660458 29 6 0 5.247459 0.218105 -1.422660 30 6 0 6.421297 0.127393 -0.666609 31 6 0 7.681986 0.488662 -1.256349 32 1 0 -1.519279 -1.969138 1.058043 33 1 0 -0.343950 1.144535 1.132502 34 1 0 -1.719468 0.407376 1.993857 35 1 0 -0.125533 -2.073308 -1.665980 36 1 0 -1.773754 -2.651126 -1.336017 37 1 0 -0.383495 -3.455202 -0.582672 38 1 0 -1.026874 1.241988 -1.341443 39 1 0 -2.694962 0.040054 -2.559040 40 1 0 -5.980307 -1.249753 0.919881 41 1 0 -5.093335 -0.309593 -3.178856 42 1 0 -3.675370 1.985417 2.323091 43 1 0 3.095851 -1.143163 3.228500 44 1 0 -3.115494 4.364825 -1.054041 45 1 0 5.135494 -1.024614 2.246361 46 1 0 3.117820 -0.065054 -1.422311 47 1 0 7.289729 -0.391502 1.238430 48 1 0 5.291162 0.562265 -2.449860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445407 0.000000 3 F 8.741144 4.679107 0.000000 4 O 4.531047 4.239653 6.295540 0.000000 5 N 4.975625 3.364836 6.045294 2.987483 0.000000 6 N 2.561240 5.341580 8.682258 3.077903 4.877413 7 N 5.885772 4.489154 6.301555 2.864131 1.349064 8 N 7.045245 4.506620 5.880773 4.817478 2.186414 9 N 9.345175 12.848747 15.737093 9.506097 11.255036 10 C 3.802562 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114587 6.351436 2.387201 3.818183 12 C 3.569869 2.876204 6.369479 2.406367 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826787 14 C 3.953177 4.138214 6.363378 2.816324 5.007994 15 C 1.744520 4.162369 7.820904 2.981163 4.309191 16 C 5.225493 1.351396 3.585403 3.725987 3.282356 17 C 6.219730 3.611926 3.610847 2.754461 3.633314 18 C 2.534987 6.261298 9.942824 4.323539 5.697266 19 C 6.536933 2.337042 2.342702 4.862712 4.317485 20 C 7.373942 4.107466 2.352166 4.144186 4.592825 21 C 5.820460 3.388505 5.775653 4.225211 1.341412 22 C 1.715252 6.012480 10.130045 5.046916 5.833382 23 C 7.480768 3.588196 1.340426 4.991879 4.852247 24 C 3.981016 7.642657 11.096970 5.128698 6.702023 25 C 7.009197 4.999570 6.173473 4.079817 2.086778 26 C 4.698377 8.733071 12.401900 6.498229 7.844384 27 C 4.972927 8.058693 11.025201 4.852381 6.794046 28 C 6.073654 10.008221 13.503634 7.428500 8.889352 29 C 6.290334 9.423620 12.245668 6.034903 7.974569 30 C 6.755898 10.316940 13.431641 7.228295 8.946071 31 C 8.189581 11.715872 14.696724 8.467431 10.208022 32 H 2.789334 2.387928 6.069227 3.304451 4.041705 33 H 3.266290 3.868749 7.410755 2.536766 2.078903 34 H 3.217820 2.282791 6.429087 3.350262 2.061184 35 H 4.400573 4.968499 6.901323 2.509482 5.192074 36 H 4.818510 3.951892 5.428572 3.121834 5.134176 37 H 3.891683 4.675452 7.063165 3.837184 5.915727 38 H 5.159586 4.537278 6.319716 0.973349 2.547318 39 H 6.419044 4.489470 4.494647 2.348310 3.909154 40 H 6.954434 2.580191 2.608400 5.832409 4.986754 41 H 8.326219 5.190388 2.590311 4.773605 5.423326 42 H 5.678130 2.970655 5.834108 4.872699 2.128573 43 H 2.451378 6.819450 11.090347 6.079010 6.631206 44 H 7.964995 5.998653 6.591550 4.682999 3.127547 45 H 4.424013 8.706422 12.639573 6.988066 8.073790 46 H 4.904934 7.434768 10.098803 3.924118 6.122115 47 H 6.774502 10.870060 14.500126 8.468473 9.802285 48 H 7.116491 9.901218 12.364640 6.202800 8.290099 6 7 8 9 10 6 N 0.000000 7 N 5.225614 0.000000 8 N 7.050548 2.253753 0.000000 9 N 7.614918 10.961630 13.053341 0.000000 10 C 3.213011 2.969885 4.411986 10.375380 0.000000 11 C 2.488334 4.469040 5.834458 10.047122 1.555562 12 C 3.591841 2.427778 3.601612 10.461369 1.547727 13 C 4.647752 3.294017 4.151087 11.798177 1.531822 14 C 2.992570 5.403205 6.895984 10.063253 2.546839 15 C 1.296372 4.946058 6.476775 8.869482 2.534488 16 C 5.514885 4.082808 4.243689 12.912051 2.561590 17 C 5.450032 3.618731 4.525179 12.160174 2.551340 18 C 1.380664 6.099182 7.854004 6.862615 4.405221 19 C 6.840252 4.972878 4.702960 14.201792 3.854640 20 C 6.787296 4.587611 4.959616 13.510387 3.842477 21 C 6.102270 2.198889 1.322884 12.519870 3.526193 22 C 2.315815 6.493653 7.949206 7.761743 4.760267 23 C 7.360933 5.157841 5.022065 14.446039 4.320756 24 C 2.460670 6.876046 8.792965 5.387731 5.527256 25 C 6.532993 1.321992 1.355537 12.114253 4.072712 26 C 3.739886 8.073939 9.903709 4.831544 6.815689 27 C 2.842168 6.700521 8.798311 4.832249 5.589721 28 C 4.878114 8.966665 10.885080 3.509109 7.921706 29 C 4.226463 7.748104 9.886473 3.508772 6.890816 30 C 5.071105 8.819992 10.876281 2.595985 7.953016 31 C 6.475043 9.979682 12.061733 1.158054 9.283222 32 H 3.328726 4.933637 5.913549 10.941382 2.140798 33 H 3.036056 2.721168 4.204818 9.490950 2.159727 34 H 3.997824 3.302552 3.914442 11.069052 2.200615 35 H 2.752186 5.337379 7.093720 9.272777 2.810002 36 H 4.032614 5.492242 6.787116 11.025771 2.769228 37 H 3.215130 6.409202 7.848731 10.085276 3.494362 38 H 3.798608 2.054949 4.152485 9.742883 1.936757 39 H 5.212537 3.575638 4.906705 11.446113 2.725144 40 H 7.583314 5.776804 5.185216 15.052497 4.715148 41 H 7.523230 5.201947 5.603957 13.909010 4.717967 42 H 6.401986 3.226326 2.155210 13.075711 3.916657 43 H 3.358726 7.324281 8.676897 7.724876 5.770727 44 H 7.266043 2.101914 2.151016 12.363357 4.910841 45 H 4.092517 8.464627 10.136528 5.635982 7.100455 46 H 2.469938 5.935451 8.095109 5.651434 4.806758 47 H 5.842846 9.923485 11.779768 3.488964 8.902720 48 H 4.861749 7.896769 10.097997 3.487767 7.225391 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059716 0.000000 15 C 1.507546 2.889621 3.861741 2.489914 0.000000 16 C 3.167171 3.064995 1.393648 3.840439 4.494158 17 C 3.548718 3.660778 1.395492 3.583429 4.888812 18 C 3.670999 4.425479 5.880539 4.269914 2.216366 19 C 4.441282 4.372692 2.449614 4.853848 5.829517 20 C 4.723226 4.816234 2.436807 4.643019 6.145020 21 C 4.797932 2.527923 3.431193 6.002921 5.394139 22 C 3.914101 4.506446 6.162369 4.777036 2.434717 23 C 5.056884 5.074132 2.788933 5.161717 6.512796 24 C 4.940130 5.573203 7.019829 5.312453 3.585360 25 C 5.598246 3.473894 4.010408 6.515991 6.180259 26 C 6.159323 6.718532 8.317242 6.569405 4.720259 27 C 5.225440 5.825438 7.025049 5.364908 4.127874 28 C 7.354484 7.858191 9.422650 7.643696 5.971464 29 C 6.588831 7.107202 8.299307 6.631965 5.513516 30 C 7.537654 8.026541 9.413851 7.669611 6.301485 31 C 8.921573 9.364537 10.722441 8.981623 7.721616 32 H 1.094993 2.806391 2.643628 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189933 2.642575 34 H 2.721694 1.089874 2.897558 4.203640 3.033765 35 H 2.160619 4.172498 3.509761 1.090490 2.738068 36 H 2.170086 4.239837 2.690924 1.092345 3.443600 37 H 2.162228 4.697341 4.010085 1.092016 2.722377 38 H 3.227567 2.450113 2.685728 3.766528 3.750319 39 H 3.735344 3.917149 2.133605 3.577865 4.908521 40 H 5.159345 5.044443 3.426075 5.645418 6.479978 41 H 5.604228 5.735569 3.423560 5.339521 6.999166 42 H 4.942076 2.860788 3.752235 6.229854 5.529009 43 H 4.948849 5.364152 7.159068 5.825736 3.494277 44 H 6.457699 4.456991 4.797615 7.243172 7.037811 45 H 6.334153 6.888497 8.583722 6.863445 4.839114 46 H 4.581206 5.216503 6.173955 4.623410 3.728225 47 H 8.291623 8.766144 10.410433 8.612437 6.866409 48 H 7.060610 7.544407 8.550611 6.972606 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634540 6.767543 0.000000 19 C 1.383902 2.789585 7.991872 0.000000 20 C 2.756200 1.392122 8.106969 2.428094 0.000000 21 C 3.402361 4.185128 6.870442 4.129400 4.804909 22 C 6.652436 7.247174 1.368380 8.008073 8.521570 23 C 2.362373 2.386038 8.617216 1.386676 1.385386 24 C 7.911127 7.745844 1.475048 9.258354 9.117004 25 C 4.534497 4.153221 7.384863 5.130983 4.785581 26 C 9.126017 9.106643 2.508038 10.487479 10.473721 27 C 8.099612 7.516350 2.484433 9.395688 8.888636 28 C 10.322049 10.101088 3.778904 11.674908 11.479512 29 C 9.423124 8.687904 3.763851 10.700837 10.047475 30 C 10.454435 9.913566 4.266655 11.771157 11.286227 31 C 11.808440 11.139275 5.704570 13.109703 12.500553 32 H 2.766009 3.846950 4.314983 3.986049 4.811891 33 H 4.123139 4.470987 3.660342 5.449164 5.722579 34 H 2.941984 4.210035 4.681520 4.229805 5.209823 35 H 4.551017 3.774230 4.071749 5.567092 4.933150 36 H 3.380601 2.959056 5.335423 4.155663 3.803338 37 H 4.574055 4.589824 4.289940 5.531762 5.540667 38 H 3.962579 2.851109 4.918162 5.012430 4.165155 39 H 3.355098 1.083637 6.547202 3.873186 2.148312 40 H 2.153584 3.872220 8.656683 1.082682 3.413417 41 H 3.839240 2.167384 8.869600 3.400585 1.083204 42 H 3.335853 4.693627 7.095645 3.997806 5.204870 43 H 7.568021 8.282265 2.213721 8.915161 9.545095 44 H 5.408734 4.672489 8.125400 5.877641 5.188101 45 H 9.249408 9.498273 2.735432 10.614251 10.840256 46 H 7.331009 6.551323 2.673530 8.582143 7.912593 47 H 11.258029 11.134465 4.655150 12.619838 12.511584 48 H 9.762331 8.771809 4.633909 10.984343 10.096439 21 22 23 24 25 21 C 0.000000 22 C 6.838228 0.000000 23 C 4.756509 8.826316 0.000000 24 C 7.935143 2.536641 9.768460 0.000000 25 C 2.091578 7.702572 5.217709 8.163395 0.000000 26 C 9.018934 3.022464 11.072258 1.401382 9.328788 27 C 8.101062 3.766790 9.714269 1.400870 7.981258 28 C 10.095366 4.404269 12.175058 2.421977 10.203082 29 C 9.281947 4.948103 10.949107 2.422059 8.982799 30 C 10.213272 5.202949 12.118634 2.791745 10.045034 31 C 11.475669 6.616684 13.395651 4.229676 11.164061 32 H 4.769711 4.230425 4.838890 5.697233 5.924831 33 H 3.245648 3.817520 6.102003 4.693225 3.888717 34 H 2.642699 4.445445 5.187967 5.972804 4.134719 35 H 6.321406 4.870226 5.693628 4.863821 6.510952 36 H 5.984419 5.798426 4.302201 6.375516 6.461834 37 H 6.875099 4.677663 5.930530 5.330762 7.535812 38 H 3.770811 5.622427 5.056707 5.623462 3.250878 39 H 4.680272 7.217232 3.372224 7.354269 4.237625 40 H 4.581660 8.524809 2.163075 9.987056 5.829754 41 H 5.641604 9.388894 2.141564 9.781139 5.299671 42 H 1.081186 6.862506 4.882290 8.274409 3.152496 43 H 7.558037 1.079927 9.796968 2.941672 8.488657 44 H 3.135930 8.551849 5.751152 8.775374 1.080509 45 H 9.163382 2.726815 11.317338 2.162018 9.695138 46 H 7.455779 4.031222 8.803509 2.146726 7.219596 47 H 10.969753 5.068017 13.169677 3.406306 11.139792 48 H 9.611197 5.890359 11.100872 3.406729 9.087083 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805462 6.152690 8.075677 7.531711 8.391819 33 H 5.793258 4.972636 6.892820 6.216991 7.073892 34 H 7.003596 6.440555 8.236049 7.761861 8.569045 35 H 6.184220 4.662888 7.124712 5.846266 6.978740 36 H 7.651221 6.349757 8.708953 7.585344 8.679121 37 H 6.461397 5.534668 7.555061 6.775427 7.690723 38 H 6.962336 5.267820 7.825239 6.357844 7.561281 39 H 8.745070 6.945655 9.631586 8.025280 9.311021 40 H 11.157971 10.231096 12.393764 11.563081 12.578285 41 H 11.162403 9.422341 12.094482 10.502129 11.793604 42 H 9.288440 8.601659 10.444474 9.837221 10.692673 43 H 2.915982 4.304277 4.246654 5.302430 5.276816 44 H 9.947490 8.449245 10.720977 9.341849 10.443003 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801045 0.000000 33 H 8.399549 3.328949 0.000000 34 H 9.947753 2.561962 1.782522 0.000000 35 H 8.227323 3.061646 4.270096 4.699875 0.000000 36 H 9.963716 2.502276 4.748154 4.521664 1.777465 37 H 9.003326 2.488039 4.909273 4.831443 1.774748 38 H 8.741795 4.038728 2.568324 3.507205 3.450932 39 H 10.468014 4.301438 4.513826 4.670694 3.444680 40 H 13.943325 4.520771 6.127507 4.696195 6.453161 41 H 12.943805 5.786128 6.577154 6.217232 5.484391 42 H 12.001758 4.678417 3.636337 2.534592 6.707255 43 H 6.618864 5.166483 4.632385 5.207285 5.932825 44 H 11.473933 6.864975 4.778357 5.186518 7.124878 45 H 4.587331 6.825704 5.997515 7.007486 6.639621 46 H 4.600626 5.592887 4.469231 5.940771 3.822538 47 H 2.674411 8.950984 7.787405 9.076041 8.139422 48 H 2.673186 8.068178 6.702749 8.301780 6.074644 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964114 4.801382 0.000000 39 H 3.096265 4.633112 2.389500 0.000000 40 H 4.974737 6.200482 5.988227 4.955803 0.000000 41 H 4.460768 6.230379 4.724362 2.501723 4.297704 42 H 6.205058 6.991441 4.582142 5.346105 4.212844 43 H 6.842647 5.654768 6.600771 8.272191 9.365774 44 H 7.148660 8.296917 3.767896 4.598425 6.605074 45 H 7.950892 6.661113 7.482286 9.248862 11.196931 46 H 5.533779 4.945432 4.346652 5.923819 9.469176 47 H 9.689191 8.460558 8.859454 10.691168 13.301576 48 H 7.840891 7.199177 6.450441 8.003924 11.903133 41 42 43 44 45 41 H 0.000000 42 H 6.127733 0.000000 43 H 10.431290 7.513801 0.000000 44 H 5.502443 4.168940 9.341247 0.000000 45 H 11.600568 9.311149 2.266891 10.393147 0.000000 46 H 8.400495 8.023709 4.774186 7.655955 4.295453 47 H 13.147601 11.272073 4.702552 11.668193 2.461196 48 H 10.446500 10.256955 6.322314 9.331647 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617346 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6310806043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3029 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000735 -0.000003155 -0.000002032 2 9 0.000000506 -0.000002423 -0.000000111 3 9 -0.000000316 0.000001274 0.000000662 4 8 -0.000000346 0.000001434 0.000000635 5 7 -0.000000031 -0.000001168 0.000003172 6 7 0.000000227 -0.000000180 -0.000001516 7 7 -0.000000168 0.000000197 0.000003969 8 7 -0.000000036 -0.000001279 0.000005284 9 7 -0.000000508 0.000002744 -0.000001153 10 6 0.000000023 -0.000000027 0.000000303 11 6 0.000000153 -0.000000420 -0.000001549 12 6 0.000000203 -0.000001360 0.000001459 13 6 -0.000000135 0.000000345 0.000000321 14 6 -0.000000057 0.000000967 -0.000002754 15 6 0.000000299 -0.000001090 -0.000001615 16 6 0.000000198 -0.000000875 0.000000184 17 6 -0.000000433 0.000001926 0.000000700 18 6 0.000000306 -0.000001101 -0.000001695 19 6 0.000000098 -0.000000606 0.000000260 20 6 -0.000000526 0.000002254 0.000000779 21 6 0.000000241 -0.000001987 0.000003867 22 6 0.000000743 -0.000002770 -0.000001978 23 6 -0.000000234 0.000000995 0.000000556 24 6 0.000000163 -0.000000329 -0.000001597 25 6 -0.000000489 0.000000151 0.000005370 26 6 0.000000369 -0.000001096 -0.000002063 27 6 -0.000000201 0.000001321 -0.000001104 28 6 0.000000134 -0.000000391 -0.000001814 29 6 -0.000000430 0.000002095 -0.000000952 30 6 -0.000000205 0.000001277 -0.000001390 31 6 -0.000000293 0.000002114 -0.000001292 32 1 0.000000421 -0.000001422 -0.000001907 33 1 0.000000205 -0.000001439 0.000001596 34 1 0.000000466 -0.000002590 0.000001045 35 1 -0.000000265 0.000002019 -0.000002396 36 1 -0.000000145 0.000001479 -0.000002685 37 1 0.000000108 0.000000666 -0.000004024 38 1 -0.000000439 0.000001546 0.000001887 39 1 -0.000000642 0.000002910 0.000000855 40 1 0.000000333 -0.000001599 0.000000111 41 1 -0.000000791 0.000003481 0.000001025 42 1 0.000000428 -0.000003125 0.000003451 43 1 0.000000914 -0.000003744 -0.000002091 44 1 -0.000000586 0.000001025 0.000006234 45 1 0.000000651 -0.000002390 -0.000002441 46 1 -0.000000340 0.000001961 -0.000000765 47 1 0.000000353 -0.000000996 -0.000002233 48 1 -0.000000663 0.000003383 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000020 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -1.82D-11 DEPred=-4.26D-11 R= 4.27D-01 Trust test= 4.27D-01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.31622914D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 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R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87575 -0.00000 0.00000 0.00000 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-3.13350 D102 0.02103 -0.00000 0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 -0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.692001D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550241 2.613105 2 9 0 -3.555632 -0.925025 1.740171 3 9 0 -6.938578 -0.986897 -1.491839 4 8 0 -0.783428 0.307252 -1.221424 5 7 0 -2.204336 2.004702 0.784752 6 7 0 1.569339 -1.036727 0.238607 7 7 0 -1.995094 2.742723 -0.324986 8 7 0 -3.830387 3.466197 0.764825 9 7 0 8.697216 0.779618 -1.731478 10 6 0 -1.506735 -0.179302 -0.116414 11 6 0 -0.867497 -1.537592 0.291260 12 6 0 -1.388205 0.834172 1.047321 13 6 0 -2.976247 -0.397459 -0.489806 14 6 0 -0.783603 -2.491055 -0.903350 15 6 0 0.498878 -1.349184 0.899715 16 6 0 -3.934662 -0.764730 0.452960 17 6 0 -3.420162 -0.237162 -1.803063 18 6 0 2.669319 -0.932473 1.066502 19 6 0 -5.270035 -0.968923 0.152513 20 6 0 -4.751868 -0.433013 -2.158319 21 6 0 -3.307265 2.438494 1.413049 22 6 0 2.416516 -1.173460 2.389559 23 6 0 -5.651672 -0.795629 -1.169301 24 6 0 3.974126 -0.574149 0.479265 25 6 0 -2.994000 3.608050 -0.292443 26 6 0 5.158278 -0.666313 1.223014 27 6 0 4.034613 -0.132233 -0.848699 28 6 0 6.375586 -0.316985 0.660455 29 6 0 5.247460 0.218105 -1.422661 30 6 0 6.421299 0.127388 -0.666612 31 6 0 7.681988 0.488655 -1.256354 32 1 0 -1.519278 -1.969135 1.058046 33 1 0 -0.343954 1.144538 1.132508 34 1 0 -1.719473 0.407378 1.993860 35 1 0 -0.125534 -2.073305 -1.665977 36 1 0 -1.773754 -2.651124 -1.336012 37 1 0 -0.383492 -3.455199 -0.582669 38 1 0 -1.026874 1.241992 -1.341438 39 1 0 -2.694959 0.040057 -2.559039 40 1 0 -5.980307 -1.249758 0.919876 41 1 0 -5.093331 -0.309593 -3.178859 42 1 0 -3.675383 1.985410 2.323085 43 1 0 3.095854 -1.143160 3.228501 44 1 0 -3.115497 4.364827 -1.054038 45 1 0 5.135497 -1.024619 2.246358 46 1 0 3.117820 -0.065049 -1.422310 47 1 0 7.289732 -0.391511 1.238425 48 1 0 5.291162 0.562265 -2.449861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445411 0.000000 3 F 8.741147 4.679107 0.000000 4 O 4.531045 4.239653 6.295540 0.000000 5 N 4.975626 3.364837 6.045294 2.987483 0.000000 6 N 2.561240 5.341582 8.682257 3.077902 4.877416 7 N 5.885771 4.489156 6.301559 2.864132 1.349064 8 N 7.045247 4.506619 5.880768 4.817476 2.186414 9 N 9.345175 12.848752 15.737092 9.506098 11.255046 10 C 3.802562 2.863737 5.661177 1.407464 2.463458 11 C 2.834409 3.114586 6.351436 2.387201 3.818183 12 C 3.569870 2.876204 6.369479 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826787 14 C 3.953177 4.138211 6.363375 2.816326 5.007994 15 C 1.744520 4.162370 7.820905 2.981162 4.309192 16 C 5.225495 1.351396 3.585403 3.725987 3.282357 17 C 6.219731 3.611926 3.610847 2.754461 3.633314 18 C 2.534987 6.261301 9.942825 4.323538 5.697270 19 C 6.536936 2.337042 2.342702 4.862712 4.317486 20 C 7.373944 4.107466 2.352166 4.144186 4.592825 21 C 5.820463 3.388503 5.775648 4.225209 1.341412 22 C 1.715252 6.012484 10.130047 5.046915 5.833386 23 C 7.480771 3.588196 1.340426 4.991879 4.852247 24 C 3.981016 7.642660 11.096970 5.128698 6.702029 25 C 7.009197 4.999572 6.173474 4.079816 2.086778 26 C 4.698377 8.733075 12.401901 6.498229 7.844391 27 C 4.972927 8.058696 11.025199 4.852381 6.794052 28 C 6.073654 10.008226 13.503634 7.428501 8.889361 29 C 6.290334 9.423623 12.245667 6.034904 7.974576 30 C 6.755898 10.316944 13.431640 7.228296 8.946080 31 C 8.189582 11.715876 14.696723 8.467432 10.208032 32 H 2.789334 2.387927 6.069228 3.304451 4.041705 33 H 3.266290 3.868749 7.410755 2.536766 2.078903 34 H 3.217823 2.282791 6.429087 3.350262 2.061184 35 H 4.400573 4.968497 6.901318 2.509483 5.192074 36 H 4.818510 3.951887 5.428568 3.121837 5.134176 37 H 3.891682 4.675450 7.063162 3.837185 5.915727 38 H 5.159584 4.537279 6.319717 0.973349 2.547318 39 H 6.419044 4.489470 4.494647 2.348309 3.909153 40 H 6.954438 2.580191 2.608400 5.832409 4.986755 41 H 8.326220 5.190388 2.590311 4.773605 5.423326 42 H 5.678135 2.970651 5.834098 4.872696 2.128573 43 H 2.451378 6.819455 11.090350 6.079009 6.631211 44 H 7.964995 5.998655 6.591553 4.682998 3.127547 45 H 4.424013 8.706426 12.639574 6.988066 8.073798 46 H 4.904934 7.434770 10.098802 3.924118 6.122119 47 H 6.774502 10.870065 14.500126 8.468474 9.802295 48 H 7.116491 9.901220 12.364638 6.202801 8.290105 6 7 8 9 10 6 N 0.000000 7 N 5.225615 0.000000 8 N 7.050550 2.253753 0.000000 9 N 7.614918 10.961637 13.053354 0.000000 10 C 3.213012 2.969887 4.411984 10.375383 0.000000 11 C 2.488334 4.469041 5.834456 10.047122 1.555562 12 C 3.591845 2.427778 3.601612 10.461378 1.547727 13 C 4.647752 3.294020 4.151083 11.798178 1.531822 14 C 2.992569 5.403207 6.895980 10.063251 2.546839 15 C 1.296372 4.946059 6.476776 8.869482 2.534488 16 C 5.514885 4.082811 4.243686 12.912054 2.561590 17 C 5.450031 3.618735 4.525174 12.160173 2.551340 18 C 1.380664 6.099184 7.854010 6.862615 4.405222 19 C 6.840252 4.972882 4.702957 14.201793 3.854640 20 C 6.787295 4.587615 4.959610 13.510385 3.842477 21 C 6.102273 2.198889 1.322884 12.519884 3.526191 22 C 2.315815 6.493654 7.949212 7.761743 4.760268 23 C 7.360933 5.157845 5.022060 14.446038 4.320756 24 C 2.460670 6.876049 8.792972 5.387731 5.527258 25 C 6.532995 1.321992 1.355537 12.114263 4.072712 26 C 3.739886 8.073943 9.903720 4.831544 6.815691 27 C 2.842168 6.700524 8.798317 4.832249 5.589723 28 C 4.878114 8.966671 10.885092 3.509109 7.921708 29 C 4.226463 7.748108 9.886481 3.508772 6.890818 30 C 5.071105 8.819998 10.876292 2.595985 7.953018 31 C 6.475042 9.979689 12.061745 1.158054 9.283225 32 H 3.328726 4.933638 5.913547 10.941381 2.140798 33 H 3.036061 2.721166 4.204819 9.490960 2.159727 34 H 3.997829 3.302552 3.914442 11.069061 2.200615 35 H 2.752186 5.337381 7.093717 9.272776 2.810001 36 H 4.032614 5.492245 6.787111 11.025769 2.769228 37 H 3.215128 6.409204 7.848728 10.085271 3.494362 38 H 3.798608 2.054950 4.152483 9.742886 1.936758 39 H 5.212535 3.575640 4.906699 11.446111 2.725144 40 H 7.583315 5.776808 5.185213 15.052499 4.715148 41 H 7.523228 5.201951 5.603950 13.909007 4.717967 42 H 6.401990 3.226325 2.155210 13.075726 3.916654 43 H 3.358726 7.324282 8.676905 7.724877 5.770728 44 H 7.266044 2.101914 2.151016 12.363366 4.910841 45 H 4.092517 8.464632 10.136539 5.635982 7.100457 46 H 2.469939 5.935452 8.095112 5.651434 4.806759 47 H 5.842845 9.923491 11.779782 3.488964 8.902722 48 H 4.861749 7.896773 10.098004 3.487767 7.225393 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059714 0.000000 15 C 1.507546 2.889622 3.861741 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840436 4.494159 17 C 3.548719 3.660778 1.395492 3.583428 4.888812 18 C 3.670999 4.425483 5.880540 4.269914 2.216366 19 C 4.441281 4.372692 2.449614 4.853845 5.829517 20 C 4.723226 4.816234 2.436807 4.643017 6.145020 21 C 4.797930 2.527923 3.431189 6.002918 5.394140 22 C 3.914101 4.506450 6.162371 4.777035 2.434717 23 C 5.056884 5.074132 2.788933 5.161714 6.512796 24 C 4.940130 5.573209 7.019830 5.312452 3.585360 25 C 5.598245 3.473894 4.010408 6.515991 6.180260 26 C 6.159323 6.718539 8.317243 6.569403 4.720259 27 C 5.225440 5.825444 7.025049 5.364907 4.127874 28 C 7.354484 7.858199 9.422651 7.643693 5.971463 29 C 6.588831 7.107208 8.299307 6.631964 5.513516 30 C 7.537654 8.026548 9.413852 7.669609 6.301485 31 C 8.921573 9.364545 10.722442 8.981621 7.721616 32 H 1.094993 2.806390 2.643628 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189934 2.642576 34 H 2.721694 1.089874 2.897558 4.203640 3.033768 35 H 2.160619 4.172499 3.509759 1.090490 2.738068 36 H 2.170086 4.239837 2.690922 1.092345 3.443600 37 H 2.162228 4.697341 4.010084 1.092016 2.722377 38 H 3.227567 2.450112 2.685728 3.766529 3.750318 39 H 3.735344 3.917149 2.133605 3.577865 4.908520 40 H 5.159344 5.044443 3.426075 5.645414 6.479979 41 H 5.604228 5.735569 3.423560 5.339519 6.999165 42 H 4.942073 2.860788 3.752228 6.229849 5.529011 43 H 4.948849 5.364156 7.159070 5.825735 3.494277 44 H 6.457699 4.456991 4.797616 7.243172 7.037811 45 H 6.334152 6.888504 8.583724 6.863442 4.839114 46 H 4.581207 5.216507 6.173955 4.623411 3.728225 47 H 8.291623 8.766152 10.410435 8.612434 6.866408 48 H 7.060611 7.544413 8.550611 6.972606 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634541 6.767543 0.000000 19 C 1.383902 2.789585 7.991874 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402357 4.185123 6.870449 4.129395 4.804903 22 C 6.652439 7.247174 1.368380 8.008076 8.521571 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911129 7.745843 1.475048 9.258355 9.117003 25 C 4.534498 4.153220 7.384867 5.130985 4.785580 26 C 9.126020 9.106643 2.508038 10.487481 10.473721 27 C 8.099613 7.516348 2.484433 9.395688 8.888634 28 C 10.322052 10.101087 3.778904 11.674910 11.479511 29 C 9.423126 8.687902 3.763851 10.700837 10.047472 30 C 10.454437 9.913565 4.266655 11.771158 11.286226 31 C 11.808442 11.139274 5.704570 13.109704 12.500551 32 H 2.766009 3.846952 4.314983 3.986050 4.811893 33 H 4.123139 4.470987 3.660347 5.449164 5.722579 34 H 2.941984 4.210035 4.681526 4.229805 5.209823 35 H 4.551014 3.774227 4.071749 5.567087 4.933146 36 H 3.380597 2.959056 5.335422 4.155658 3.803337 37 H 4.574053 4.589824 4.289938 5.531759 5.540666 38 H 3.962579 2.851109 4.918161 5.012430 4.165155 39 H 3.355098 1.083637 6.547201 3.873186 2.148312 40 H 2.153584 3.872220 8.656685 1.082682 3.413417 41 H 3.839240 2.167384 8.869599 3.400585 1.083204 42 H 3.335845 4.693620 7.095653 3.997797 5.204861 43 H 7.568024 8.282266 2.213721 8.915164 9.545096 44 H 5.408736 4.672489 8.125402 5.877643 5.188103 45 H 9.249411 9.498273 2.735432 10.614254 10.840256 46 H 7.331010 6.551321 2.673530 8.582143 7.912591 47 H 11.258032 11.134465 4.655150 12.619840 12.511583 48 H 9.762332 8.771807 4.633909 10.984343 10.096436 21 22 23 24 25 21 C 0.000000 22 C 6.838235 0.000000 23 C 4.756503 8.826318 0.000000 24 C 7.935152 2.536641 9.768460 0.000000 25 C 2.091578 7.702574 5.217709 8.163400 0.000000 26 C 9.018945 3.022464 11.072258 1.401382 9.328795 27 C 8.101069 3.766790 9.714268 1.400870 7.981262 28 C 10.095379 4.404269 12.175058 2.421976 10.203090 29 C 9.281956 4.948103 10.949106 2.422059 8.982805 30 C 10.213284 5.202949 12.118634 2.791745 10.045042 31 C 11.475682 6.616684 13.395650 4.229676 11.164070 32 H 4.769708 4.230425 4.838892 5.697233 5.924830 33 H 3.245649 3.817524 6.102003 4.693232 3.888717 34 H 2.642699 4.445451 5.187967 5.972811 4.134719 35 H 6.321404 4.870226 5.693623 4.863820 6.510951 36 H 5.984414 5.798425 4.302197 6.375515 6.461834 37 H 6.875096 4.677661 5.930528 5.330759 7.535812 38 H 3.770809 5.622427 5.056708 5.623463 3.250878 39 H 4.680266 7.217231 3.372224 7.354267 4.237623 40 H 4.581656 8.524812 2.163075 9.987058 5.829755 41 H 5.641597 9.388894 2.141564 9.781137 5.299671 42 H 1.081186 6.862515 4.882280 8.274419 3.152496 43 H 7.558045 1.079927 9.796971 2.941672 8.488661 44 H 3.135929 8.551851 5.751154 8.775378 1.080509 45 H 9.163394 2.726815 11.317339 2.162018 9.695145 46 H 7.455784 4.031222 8.803508 2.146726 7.219598 47 H 10.969767 5.068017 13.169677 3.406306 11.139802 48 H 9.611205 5.890358 11.100871 3.406729 9.087088 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805462 6.152690 8.075676 7.531711 8.391818 33 H 5.793266 4.972643 6.892830 6.216999 7.073901 34 H 7.003605 6.440561 8.236058 7.761868 8.569053 35 H 6.184218 4.662888 7.124710 5.846266 6.978739 36 H 7.651219 6.349757 8.708951 7.585343 8.679120 37 H 6.461392 5.534666 7.555056 6.775424 7.690719 38 H 6.962338 5.267821 7.825241 6.357846 7.561284 39 H 8.745068 6.945653 9.631584 8.025278 9.311019 40 H 11.157974 10.231097 12.393767 11.563082 12.578287 41 H 11.162402 9.422339 12.094479 10.502126 11.793601 42 H 9.288453 8.601667 10.444489 9.837231 10.692686 43 H 2.915983 4.304277 4.246654 5.302430 5.276816 44 H 9.947496 8.449248 10.720984 9.341854 10.443010 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399559 3.328947 0.000000 34 H 9.947762 2.561960 1.782522 0.000000 35 H 8.227322 3.061646 4.270098 4.699876 0.000000 36 H 9.963715 2.502276 4.748155 4.521662 1.777465 37 H 9.003322 2.488039 4.909274 4.831443 1.774748 38 H 8.741798 4.038728 2.568324 3.507205 3.450933 39 H 10.468011 4.301440 4.513826 4.670694 3.444679 40 H 13.943327 4.520772 6.127507 4.696195 6.453157 41 H 12.943801 5.786130 6.577154 6.217232 5.484387 42 H 12.001773 4.678412 3.636339 2.534593 6.707251 43 H 6.618865 5.166483 4.632389 5.207291 5.932825 44 H 11.473941 6.864975 4.778357 5.186518 7.124878 45 H 4.587331 6.825703 5.997523 7.007495 6.639620 46 H 4.600626 5.592887 4.469237 5.940775 3.822540 47 H 2.674411 8.950983 7.787415 9.076050 8.139419 48 H 2.673186 8.068178 6.702756 8.301786 6.074644 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964116 4.801383 0.000000 39 H 3.096268 4.633113 2.389500 0.000000 40 H 4.974731 6.200479 5.988227 4.955803 0.000000 41 H 4.460767 6.230378 4.724363 2.501723 4.297704 42 H 6.205050 6.991436 4.582140 5.346098 4.212836 43 H 6.842647 5.654766 6.600771 8.272190 9.365778 44 H 7.148661 8.296917 3.767896 4.598424 6.605077 45 H 7.950889 6.661107 7.482287 9.248860 11.196934 46 H 5.533781 4.945433 4.346652 5.923817 9.469176 47 H 9.689188 8.460552 8.859456 10.691167 13.301579 48 H 7.840891 7.199175 6.450442 8.003921 11.903133 41 42 43 44 45 41 H 0.000000 42 H 6.127724 0.000000 43 H 10.431291 7.513813 0.000000 44 H 5.502444 4.168940 9.341249 0.000000 45 H 11.600567 9.311164 2.266892 10.393153 0.000000 46 H 8.400492 8.023714 4.774186 7.655956 4.295453 47 H 13.147599 11.272090 4.702552 11.668202 2.461196 48 H 10.446496 10.256964 6.322313 9.331651 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617346 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6309122587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1537 403. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000769 -0.000003167 -0.000002021 2 9 0.000000494 -0.000002412 -0.000000151 3 9 -0.000000333 0.000001288 0.000000662 4 8 -0.000000357 0.000001436 0.000000672 5 7 -0.000000042 -0.000001148 0.000003033 6 7 0.000000104 -0.000000225 -0.000001566 7 7 -0.000000220 0.000000184 0.000003967 8 7 -0.000000076 -0.000001202 0.000005312 9 7 -0.000000493 0.000002763 -0.000001156 10 6 -0.000000009 -0.000000019 0.000000319 11 6 0.000000159 -0.000000385 -0.000001541 12 6 0.000000200 -0.000001375 0.000001478 13 6 -0.000000166 0.000000356 0.000000353 14 6 -0.000000041 0.000000994 -0.000002757 15 6 0.000000359 -0.000001081 -0.000001668 16 6 0.000000218 -0.000000863 0.000000190 17 6 -0.000000421 0.000001926 0.000000723 18 6 0.000000284 -0.000001111 -0.000001719 19 6 0.000000113 -0.000000600 0.000000250 20 6 -0.000000516 0.000002261 0.000000777 21 6 0.000000284 -0.000002041 0.000003996 22 6 0.000000718 -0.000002790 -0.000001871 23 6 -0.000000221 0.000000973 0.000000588 24 6 0.000000167 -0.000000312 -0.000001625 25 6 -0.000000384 0.000000077 0.000005302 26 6 0.000000426 -0.000001119 -0.000002006 27 6 -0.000000209 0.000001322 -0.000001142 28 6 0.000000184 -0.000000304 -0.000001985 29 6 -0.000000264 0.000002087 -0.000000893 30 6 -0.000000103 0.000001310 -0.000001422 31 6 -0.000000523 0.000002032 -0.000001180 32 1 0.000000419 -0.000001429 -0.000001917 33 1 0.000000193 -0.000001427 0.000001597 34 1 0.000000477 -0.000002591 0.000001015 35 1 -0.000000268 0.000002009 -0.000002393 36 1 -0.000000131 0.000001476 -0.000002680 37 1 0.000000113 0.000000664 -0.000004026 38 1 -0.000000424 0.000001543 0.000001885 39 1 -0.000000651 0.000002903 0.000000846 40 1 0.000000329 -0.000001596 0.000000105 41 1 -0.000000796 0.000003485 0.000001016 42 1 0.000000411 -0.000003135 0.000003470 43 1 0.000000913 -0.000003729 -0.000002084 44 1 -0.000000596 0.000001032 0.000006226 45 1 0.000000635 -0.000002367 -0.000002437 46 1 -0.000000369 0.000001930 -0.000000770 47 1 0.000000324 -0.000000970 -0.000002222 48 1 -0.000000680 0.000003350 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000031 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 Trust test= 0.00D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.04431512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87575 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92744 0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 -0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 -0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09389 A78 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00612 -0.00000 0.00000 0.00000 0.00000 -0.00611 D4 3.12663 -0.00000 0.00000 0.00000 0.00000 3.12663 D5 -2.90048 0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82162 -0.00000 0.00000 0.00000 0.00000 -0.82162 D7 1.30042 -0.00000 0.00000 0.00000 0.00000 1.30042 D8 3.02897 -0.00000 0.00000 0.00000 0.00000 3.02897 D9 0.01399 -0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01982 0.00000 0.00000 0.00000 0.00000 -1.01982 D11 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0.02103 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 0.00000 -0.00000 -0.00000 -3.12063 D105 3.13521 -0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.039747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758153 -1.550252 2.613097 2 9 0 -3.555629 -0.925033 1.740168 3 9 0 -6.938582 -0.986883 -1.491835 4 8 0 -0.783429 0.307254 -1.221426 5 7 0 -2.204332 2.004698 0.784758 6 7 0 1.569338 -1.036730 0.238603 7 7 0 -1.995093 2.742721 -0.324978 8 7 0 -3.830379 3.466197 0.764843 9 7 0 8.697215 0.779624 -1.731473 10 6 0 -1.506735 -0.179304 -0.116417 11 6 0 -0.867497 -1.537595 0.291251 12 6 0 -1.388203 0.834166 1.047322 13 6 0 -2.976248 -0.397457 -0.489808 14 6 0 -0.783603 -2.491053 -0.903363 15 6 0 0.498877 -1.349191 0.899708 16 6 0 -3.934662 -0.764731 0.452959 17 6 0 -3.420165 -0.237153 -1.803063 18 6 0 2.669317 -0.932477 1.066499 19 6 0 -5.270036 -0.968920 0.152514 20 6 0 -4.751872 -0.433000 -2.158317 21 6 0 -3.307258 2.438490 1.413061 22 6 0 2.416512 -1.173470 2.389555 23 6 0 -5.651675 -0.795620 -1.169299 24 6 0 3.974125 -0.574151 0.479264 25 6 0 -2.993997 3.608049 -0.292429 26 6 0 5.158270 -0.666266 1.223029 27 6 0 4.034620 -0.132282 -0.848715 28 6 0 6.375578 -0.316937 0.660471 29 6 0 5.247467 0.218057 -1.422676 30 6 0 6.421299 0.127388 -0.666611 31 6 0 7.681988 0.488657 -1.256351 32 1 0 -1.519279 -1.969142 1.058035 33 1 0 -0.343951 1.144531 1.132508 34 1 0 -1.719469 0.407368 1.993859 35 1 0 -0.125533 -2.073300 -1.665988 36 1 0 -1.773753 -2.651120 -1.336028 37 1 0 -0.383493 -3.455198 -0.582686 38 1 0 -1.026873 1.241995 -1.341436 39 1 0 -2.694963 0.040069 -2.559039 40 1 0 -5.980306 -1.249758 0.919876 41 1 0 -5.093337 -0.309575 -3.178855 42 1 0 -3.675374 1.985405 2.323098 43 1 0 3.095849 -1.143175 3.228498 44 1 0 -3.115495 4.364829 -1.054022 45 1 0 5.135484 -1.024531 2.246388 46 1 0 3.117832 -0.065134 -1.422339 47 1 0 7.289719 -0.391425 1.238455 48 1 0 5.291174 0.562180 -2.449888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445404 0.000000 3 F 8.741144 4.679107 0.000000 4 O 4.531046 4.239653 6.295540 0.000000 5 N 4.975621 3.364837 6.045292 2.987483 0.000000 6 N 2.561240 5.341579 8.682259 3.077904 4.877413 7 N 5.885768 4.489156 6.301555 2.864131 1.349064 8 N 7.045241 4.506622 5.880769 4.817477 2.186414 9 N 9.345176 12.848748 15.737095 9.506099 11.255042 10 C 3.802560 2.863736 5.661177 1.407464 2.463457 11 C 2.834408 3.114586 6.351437 2.387201 3.818182 12 C 3.569866 2.876204 6.369478 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138213 6.363380 2.816325 5.007993 15 C 1.744520 4.162367 7.820905 2.981163 4.309190 16 C 5.225491 1.351396 3.585403 3.725988 3.282357 17 C 6.219730 3.611926 3.610847 2.754461 3.633313 18 C 2.534987 6.261297 9.942825 4.323540 5.697265 19 C 6.536932 2.337042 2.342702 4.862712 4.317485 20 C 7.373942 4.107466 2.352166 4.144186 4.592822 21 C 5.820457 3.388506 5.775648 4.225210 1.341412 22 C 1.715252 6.012478 10.130045 5.046916 5.833380 23 C 7.480768 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642656 11.096971 5.128699 6.702024 25 C 7.009193 4.999571 6.173470 4.079816 2.086778 26 C 4.698377 8.733065 12.401900 6.498223 7.844364 27 C 4.972928 8.058700 11.025204 4.852392 6.794074 28 C 6.073654 10.008217 13.503634 7.428496 8.889337 29 C 6.290336 9.423626 12.245671 6.034913 7.974595 30 C 6.755900 10.316940 13.431643 7.228297 8.946076 31 C 8.189583 11.715872 14.696726 8.467432 10.208028 32 H 2.789334 2.387926 6.069227 3.304451 4.041705 33 H 3.266287 3.868749 7.410754 2.536766 2.078903 34 H 3.217817 2.282791 6.429086 3.350262 2.061184 35 H 4.400573 4.968498 6.901325 2.509482 5.192073 36 H 4.818511 3.951890 5.428575 3.121835 5.134176 37 H 3.891685 4.675450 7.063168 3.837185 5.915727 38 H 5.159583 4.537279 6.319717 0.973349 2.547318 39 H 6.419044 4.489470 4.494647 2.348309 3.909151 40 H 6.954432 2.580191 2.608400 5.832409 4.986754 41 H 8.326219 5.190388 2.590312 4.773605 5.423323 42 H 5.678127 2.970655 5.834101 4.872698 2.128573 43 H 2.451378 6.819448 11.090347 6.079011 6.631206 44 H 7.964992 5.998654 6.591547 4.682998 3.127547 45 H 4.424012 8.706412 12.639574 6.988056 8.073754 46 H 4.904937 7.434780 10.098808 3.924141 6.122166 47 H 6.774502 10.870052 14.500125 8.468465 9.802258 48 H 7.116493 9.901227 12.364644 6.202815 8.290140 6 7 8 9 10 6 N 0.000000 7 N 5.225614 0.000000 8 N 7.050548 2.253753 0.000000 9 N 7.614917 10.961635 13.053348 0.000000 10 C 3.213012 2.969886 4.411985 10.375382 0.000000 11 C 2.488334 4.469040 5.834457 10.047121 1.555562 12 C 3.591842 2.427778 3.601612 10.461373 1.547727 13 C 4.647753 3.294019 4.151085 11.798178 1.531823 14 C 2.992570 5.403205 6.895983 10.063250 2.546839 15 C 1.296372 4.946058 6.476774 8.869482 2.534487 16 C 5.514885 4.082810 4.243689 12.912053 2.561590 17 C 5.450033 3.618731 4.525176 12.160176 2.551340 18 C 1.380664 6.099181 7.854004 6.862616 4.405221 19 C 6.840252 4.972880 4.702959 14.201793 3.854640 20 C 6.787298 4.587611 4.959612 13.510389 3.842477 21 C 6.102270 2.198889 1.322884 12.519877 3.526192 22 C 2.315815 6.493651 7.949204 7.761744 4.760266 23 C 7.360934 5.157841 5.022061 14.446040 4.320756 24 C 2.460670 6.876046 8.792966 5.387731 5.527257 25 C 6.532994 1.321992 1.355537 12.114260 4.072711 26 C 3.739889 8.073916 9.903686 4.831544 6.815684 27 C 2.842164 6.700550 8.798342 4.832249 5.589730 28 C 4.878116 8.966647 10.885061 3.509108 7.921702 29 C 4.226460 7.748132 9.886503 3.508771 6.890824 30 C 5.071105 8.819996 10.876286 2.595985 7.953018 31 C 6.475042 9.979686 12.061739 1.158054 9.283224 32 H 3.328726 4.933637 5.913548 10.941381 2.140798 33 H 3.036057 2.721167 4.204818 9.490955 2.159727 34 H 3.997824 3.302552 3.914442 11.069056 2.200615 35 H 2.752186 5.337380 7.093719 9.272774 2.810001 36 H 4.032614 5.492243 6.787115 11.025768 2.769228 37 H 3.215129 6.409202 7.848730 10.085271 3.494362 38 H 3.798609 2.054949 4.152485 9.742885 1.936758 39 H 5.212539 3.575637 4.906700 11.446115 2.725144 40 H 7.583314 5.776805 5.185215 15.052498 4.715148 41 H 7.523232 5.201946 5.603951 13.909012 4.717967 42 H 6.401986 3.226326 2.155210 13.075719 3.916656 43 H 3.358726 7.324279 8.676897 7.724880 5.770727 44 H 7.266043 2.101914 2.151016 12.363364 4.910840 45 H 4.092523 8.464587 10.136485 5.635981 7.100446 46 H 2.469931 5.935508 8.095165 5.651433 4.806775 47 H 5.842849 9.923453 11.779734 3.488964 8.902712 48 H 4.861745 7.896815 10.098047 3.487767 7.225404 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902280 3.059716 0.000000 15 C 1.507547 2.889620 3.861741 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840439 4.494157 17 C 3.548719 3.660777 1.395492 3.583432 4.888813 18 C 3.670999 4.425479 5.880539 4.269915 2.216366 19 C 4.441281 4.372691 2.449614 4.853848 5.829516 20 C 4.723227 4.816233 2.436807 4.643022 6.145022 21 C 4.797931 2.527923 3.431191 6.002920 5.394138 22 C 3.914101 4.506445 6.162369 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161719 6.512797 24 C 4.940130 5.573204 7.019830 5.312452 3.585361 25 C 5.598244 3.473894 4.010406 6.515990 6.180258 26 C 6.159327 6.718517 8.317239 6.569418 4.720261 27 C 5.225436 5.825460 7.025055 5.364891 4.127872 28 C 7.354487 7.858180 9.422647 7.643705 5.971465 29 C 6.588828 7.107221 8.299313 6.631950 5.513514 30 C 7.537653 8.026544 9.413852 7.669608 6.301486 31 C 8.921573 9.364541 10.722443 8.981620 7.721616 32 H 1.094993 2.806391 2.643628 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189933 2.642575 34 H 2.721693 1.089874 2.897557 4.203640 3.033764 35 H 2.160619 4.172498 3.509761 1.090490 2.738068 36 H 2.170086 4.239837 2.690925 1.092345 3.443600 37 H 2.162228 4.697341 4.010086 1.092016 2.722377 38 H 3.227567 2.450112 2.685729 3.766528 3.750319 39 H 3.735345 3.917148 2.133604 3.577868 4.908522 40 H 5.159344 5.044442 3.426075 5.645418 6.479978 41 H 5.604230 5.735568 3.423560 5.339524 6.999167 42 H 4.942074 2.860788 3.752232 6.229853 5.529009 43 H 4.948849 5.364152 7.159068 5.825736 3.494276 44 H 6.457698 4.456991 4.797614 7.243171 7.037810 45 H 6.334160 6.888469 8.583717 6.863469 4.839119 46 H 4.581199 5.216542 6.173967 4.623376 3.728221 47 H 8.291628 8.766124 10.410428 8.612453 6.866411 48 H 7.060605 7.544437 8.550620 6.972581 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634539 6.767544 0.000000 19 C 1.383902 2.789585 7.991872 0.000000 20 C 2.756200 1.392122 8.106970 2.428094 0.000000 21 C 3.402360 4.185124 6.870442 4.129397 4.804904 22 C 6.652435 7.247174 1.368381 8.008072 8.521571 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911127 7.745845 1.475048 9.258354 9.117005 25 C 4.534496 4.153217 7.384863 5.130982 4.785576 26 C 9.126014 9.106642 2.508039 10.487477 10.473721 27 C 8.099617 7.516355 2.484433 9.395692 8.888640 28 C 10.322046 10.101087 3.778905 11.674906 11.479512 29 C 9.423130 8.687908 3.763852 10.700841 10.047478 30 C 10.454436 9.913568 4.266656 11.771158 11.286229 31 C 11.808441 11.139277 5.704570 13.109704 12.500554 32 H 2.766008 3.846951 4.314983 3.986049 4.811892 33 H 4.123139 4.470987 3.660342 5.449163 5.722578 34 H 2.941984 4.210034 4.681520 4.229804 5.209822 35 H 4.551017 3.774232 4.071749 5.567092 4.933152 36 H 3.380601 2.959059 5.335423 4.155664 3.803342 37 H 4.574055 4.589827 4.289940 5.531763 5.540671 38 H 3.962580 2.851109 4.918161 5.012431 4.165155 39 H 3.355098 1.083637 6.547204 3.873186 2.148312 40 H 2.153584 3.872220 8.656682 1.082682 3.413417 41 H 3.839241 2.167384 8.869602 3.400585 1.083204 42 H 3.335850 4.693623 7.095645 3.997802 5.204864 43 H 7.568020 8.282265 2.213722 8.915160 9.545095 44 H 5.408734 4.672486 8.125399 5.877640 5.188098 45 H 9.249402 9.498271 2.735433 10.614247 10.840256 46 H 7.331020 6.551332 2.673530 8.582151 7.912599 47 H 11.258024 11.134462 4.655150 12.619834 12.511583 48 H 9.762339 8.771816 4.633909 10.984349 10.096444 21 22 23 24 25 21 C 0.000000 22 C 6.838227 0.000000 23 C 4.756504 8.826316 0.000000 24 C 7.935145 2.536642 9.768461 0.000000 25 C 2.091578 7.702570 5.217705 8.163397 0.000000 26 C 9.018913 3.022462 11.072257 1.401382 9.328765 27 C 8.101091 3.766794 9.714272 1.400870 7.981290 28 C 10.095350 4.404269 12.175057 2.421977 10.203063 29 C 9.281975 4.948107 10.949111 2.422059 8.982831 30 C 10.213278 5.202951 12.118635 2.791746 10.045039 31 C 11.475676 6.616685 13.395652 4.229677 11.164068 32 H 4.769709 4.230425 4.838891 5.697233 5.924830 33 H 3.245648 3.817519 6.102003 4.693226 3.888717 34 H 2.642699 4.445444 5.187966 5.972805 4.134718 35 H 6.321405 4.870227 5.693629 4.863820 6.510951 36 H 5.984417 5.798426 4.302203 6.375515 6.461834 37 H 6.875098 4.677663 5.930532 5.330761 7.535811 38 H 3.770810 5.622426 5.056708 5.623462 3.250878 39 H 4.680267 7.217232 3.372224 7.354271 4.237620 40 H 4.581658 8.524807 2.163075 9.987056 5.829753 41 H 5.641598 9.388895 2.141564 9.781141 5.299666 42 H 1.081186 6.862506 4.882284 8.274411 3.152496 43 H 7.558037 1.079927 9.796968 2.941674 8.488657 44 H 3.135929 8.551847 5.751150 8.775375 1.080509 45 H 9.163343 2.726809 11.317337 2.162018 9.695095 46 H 7.455831 4.031227 8.803515 2.146726 7.219656 47 H 10.969724 5.068014 13.169675 3.406306 11.139759 48 H 9.611241 5.890363 11.100877 3.406729 9.087135 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805466 6.152686 8.075680 7.531707 8.391818 33 H 5.793239 4.972663 6.892806 6.217015 7.073896 34 H 7.003583 6.440574 8.236039 7.761878 8.569049 35 H 6.184233 4.662869 7.124722 5.846250 6.978738 36 H 7.651233 6.349741 8.708962 7.585329 8.679119 37 H 6.461415 5.534642 7.555075 6.775404 7.690719 38 H 6.962323 5.267839 7.825228 6.357861 7.561283 39 H 8.745069 6.945661 9.631585 8.025285 9.311023 40 H 11.157968 10.231100 12.393762 11.563085 12.578286 41 H 11.162404 9.422345 12.094482 10.502132 11.793606 42 H 9.288422 8.601686 10.444460 9.837247 10.692679 43 H 2.915978 4.304284 4.246652 5.302437 5.276819 44 H 9.947466 8.449278 10.720956 9.341882 10.443009 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399554 3.328949 0.000000 34 H 9.947757 2.561961 1.782522 0.000000 35 H 8.227320 3.061646 4.270096 4.699875 0.000000 36 H 9.963713 2.502276 4.748154 4.521663 1.777465 37 H 9.003321 2.488039 4.909273 4.831443 1.774748 38 H 8.741797 4.038728 2.568323 3.507205 3.450932 39 H 10.468015 4.301440 4.513825 4.670693 3.444683 40 H 13.943326 4.520771 6.127507 4.696194 6.453161 41 H 12.943806 5.786129 6.577154 6.217231 5.484394 42 H 12.001765 4.678415 3.636338 2.534593 6.707254 43 H 6.618868 5.166482 4.632385 5.207284 5.932826 44 H 11.473939 6.864974 4.778357 5.186517 7.124877 45 H 4.587330 6.825712 5.997480 7.007460 6.639646 46 H 4.600625 5.592879 4.469281 5.940804 3.822500 47 H 2.674411 8.950988 7.787381 9.076022 8.139438 48 H 2.673186 8.068171 6.702785 8.301806 6.074617 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964115 4.801382 0.000000 39 H 3.096269 4.633116 2.389500 0.000000 40 H 4.974737 6.200483 5.988228 4.955803 0.000000 41 H 4.460772 6.230383 4.724363 2.501723 4.297704 42 H 6.205056 6.991439 4.582142 5.346101 4.212840 43 H 6.842647 5.654768 6.600771 8.272192 9.365772 44 H 7.148660 8.296916 3.767896 4.598420 6.605074 45 H 7.950915 6.661149 7.482264 9.248860 11.196926 46 H 5.533749 4.945384 4.346690 5.923829 9.469183 47 H 9.689206 8.460582 8.859436 10.691166 13.301572 48 H 7.840866 7.199140 6.450468 8.003931 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127727 0.000000 43 H 10.431291 7.513802 0.000000 44 H 5.502438 4.168940 9.341246 0.000000 45 H 11.600569 9.311113 2.266876 10.393102 0.000000 46 H 8.400500 8.023756 4.774195 7.656017 4.295454 47 H 13.147601 11.272047 4.702547 11.668157 2.461195 48 H 10.446503 10.256995 6.322322 9.331703 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617346 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6311000570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1344 232. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000823 -0.000003295 -0.000001936 2 9 0.000000480 -0.000002418 -0.000000133 3 9 -0.000000309 0.000001269 0.000000654 4 8 -0.000000351 0.000001412 0.000000693 5 7 0.000000197 -0.000001077 0.000003074 6 7 0.000000271 -0.000000232 -0.000001594 7 7 -0.000000599 0.000000003 0.000003962 8 7 -0.000000475 -0.000001441 0.000004983 9 7 -0.000000486 0.000002707 -0.000001188 10 6 -0.000000053 0.000000031 0.000000262 11 6 0.000000167 -0.000000515 -0.000001584 12 6 0.000000153 -0.000001312 0.000001503 13 6 -0.000000084 0.000000326 0.000000365 14 6 -0.000000052 0.000001037 -0.000002730 15 6 0.000000211 -0.000000994 -0.000001637 16 6 0.000000198 -0.000000864 0.000000128 17 6 -0.000000412 0.000001934 0.000000736 18 6 0.000000442 -0.000001191 -0.000001674 19 6 0.000000139 -0.000000612 0.000000304 20 6 -0.000000488 0.000002265 0.000000770 21 6 0.000000376 -0.000002000 0.000004056 22 6 0.000000678 -0.000002598 -0.000002041 23 6 -0.000000274 0.000000979 0.000000593 24 6 0.000000161 -0.000000313 -0.000001619 25 6 0.000000078 0.000000481 0.000005514 26 6 0.000000209 -0.000001148 -0.000002054 27 6 -0.000000240 0.000001300 -0.000000937 28 6 0.000000216 -0.000000442 -0.000001711 29 6 -0.000000620 0.000002143 -0.000001078 30 6 -0.000000247 0.000001218 -0.000001340 31 6 -0.000000114 0.000002231 -0.000001323 32 1 0.000000448 -0.000001429 -0.000001938 33 1 0.000000192 -0.000001444 0.000001593 34 1 0.000000491 -0.000002579 0.000001043 35 1 -0.000000268 0.000002007 -0.000002397 36 1 -0.000000145 0.000001486 -0.000002681 37 1 0.000000111 0.000000655 -0.000004013 38 1 -0.000000444 0.000001520 0.000001890 39 1 -0.000000663 0.000002905 0.000000835 40 1 0.000000318 -0.000001599 0.000000090 41 1 -0.000000798 0.000003476 0.000001015 42 1 0.000000423 -0.000003153 0.000003494 43 1 0.000000891 -0.000003728 -0.000002102 44 1 -0.000000622 0.000001032 0.000006221 45 1 0.000000661 -0.000002405 -0.000002483 46 1 -0.000000332 0.000001979 -0.000000760 47 1 0.000000379 -0.000001009 -0.000002248 48 1 -0.000000638 0.000003402 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000067 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -3.55D-11 DEPred=-1.04D-11 R= 3.41D+00 Trust test= 3.41D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-8.42996777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 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D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.106345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550232 2.613111 2 9 0 -3.555636 -0.925023 1.740171 3 9 0 -6.938573 -0.986906 -1.491848 4 8 0 -0.783426 0.307254 -1.221417 5 7 0 -2.204342 2.004706 0.784751 6 7 0 1.569340 -1.036724 0.238611 7 7 0 -1.995095 2.742727 -0.324986 8 7 0 -3.830401 3.466191 0.764810 9 7 0 8.697217 0.779608 -1.731487 10 6 0 -1.506735 -0.179299 -0.116409 11 6 0 -0.867496 -1.537587 0.291269 12 6 0 -1.388211 0.834177 1.047325 13 6 0 -2.976246 -0.397460 -0.489804 14 6 0 -0.783602 -2.491054 -0.903339 15 6 0 0.498880 -1.349178 0.899722 16 6 0 -3.934663 -0.764730 0.452959 17 6 0 -3.420157 -0.237165 -1.803063 18 6 0 2.669321 -0.932469 1.066504 19 6 0 -5.270035 -0.968927 0.152509 20 6 0 -4.751861 -0.433019 -2.158322 21 6 0 -3.307279 2.438492 1.413039 22 6 0 2.416520 -1.173451 2.389562 23 6 0 -5.651668 -0.795636 -1.169307 24 6 0 3.974129 -0.574148 0.479265 25 6 0 -2.994004 3.608051 -0.292449 26 6 0 5.158284 -0.666342 1.223002 27 6 0 4.034610 -0.132206 -0.848691 28 6 0 6.375592 -0.317017 0.660441 29 6 0 5.247457 0.218130 -1.422655 30 6 0 6.421300 0.127384 -0.666616 31 6 0 7.681989 0.488648 -1.256360 32 1 0 -1.519276 -1.969129 1.058057 33 1 0 -0.343960 1.144545 1.132515 34 1 0 -1.719481 0.407385 1.993863 35 1 0 -0.125535 -2.073306 -1.665967 36 1 0 -1.773754 -2.651126 -1.335999 37 1 0 -0.383490 -3.455196 -0.582655 38 1 0 -1.026872 1.241994 -1.341434 39 1 0 -2.694953 0.040055 -2.559037 40 1 0 -5.980308 -1.249763 0.919870 41 1 0 -5.093322 -0.309601 -3.178863 42 1 0 -3.675402 1.985407 2.323072 43 1 0 3.095860 -1.143148 3.228503 44 1 0 -3.115498 4.364827 -1.054046 45 1 0 5.135507 -1.024671 2.246339 46 1 0 3.117814 -0.064999 -1.422294 47 1 0 7.289743 -0.391566 1.238403 48 1 0 5.291155 0.562311 -2.449848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741152 4.679107 0.000000 4 O 4.531044 4.239653 6.295539 0.000000 5 N 4.975631 3.364838 6.045295 2.987483 0.000000 6 N 2.561240 5.341586 8.682255 3.077900 4.877421 7 N 5.885773 4.489159 6.301563 2.864133 1.349064 8 N 7.045255 4.506616 5.880758 4.817472 2.186414 9 N 9.345175 12.848758 15.737088 9.506097 11.255057 10 C 3.802564 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114587 6.351436 2.387201 3.818183 12 C 3.569874 2.876205 6.369480 2.406368 1.450914 13 C 4.990267 2.363643 4.129355 2.416679 2.826787 14 C 3.953176 4.138208 6.363369 2.816328 5.007994 15 C 1.744520 4.162374 7.820905 2.981159 4.309195 16 C 5.225502 1.351396 3.585403 3.725987 3.282358 17 C 6.219733 3.611926 3.610847 2.754460 3.633314 18 C 2.534987 6.261308 9.942825 4.323536 5.697278 19 C 6.536943 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144185 4.592824 21 C 5.820472 3.388500 5.775640 4.225206 1.341412 22 C 1.715253 6.012493 10.130050 5.046912 5.833392 23 C 7.480776 3.588196 1.340426 4.991879 4.852248 24 C 3.981016 7.642666 11.096969 5.128696 6.702038 25 C 7.009201 4.999574 6.173477 4.079815 2.086778 26 C 4.698377 8.733086 12.401901 6.498231 7.844414 27 C 4.972925 8.058697 11.025195 4.852374 6.794045 28 C 6.073654 10.008236 13.503633 7.428503 8.889382 29 C 6.290333 9.423625 12.245661 6.034898 7.974572 30 C 6.755898 10.316949 13.431637 7.228295 8.946089 31 C 8.189581 11.715882 14.696719 8.467431 10.208042 32 H 2.789335 2.387928 6.069231 3.304451 4.041704 33 H 3.266291 3.868750 7.410755 2.536766 2.078903 34 H 3.217831 2.282791 6.429087 3.350262 2.061184 35 H 4.400573 4.968493 6.901310 2.509484 5.192074 36 H 4.818510 3.951880 5.428561 3.121841 5.134175 37 H 3.891681 4.675447 7.063158 3.837187 5.915727 38 H 5.159583 4.537279 6.319717 0.973349 2.547317 39 H 6.419044 4.489470 4.494647 2.348309 3.909152 40 H 6.954446 2.580191 2.608400 5.832409 4.986756 41 H 8.326223 5.190388 2.590311 4.773605 5.423326 42 H 5.678146 2.970643 5.834085 4.872692 2.128573 43 H 2.451379 6.819465 11.090354 6.079006 6.631217 44 H 7.964998 5.998657 6.591557 4.682998 3.127547 45 H 4.424013 8.706440 12.639575 6.988070 8.073830 46 H 4.904933 7.434766 10.098795 3.924105 6.122096 47 H 6.774503 10.870077 14.500126 8.468478 9.802324 48 H 7.116490 9.901219 12.364631 6.202793 8.290091 6 7 8 9 10 6 N 0.000000 7 N 5.225618 0.000000 8 N 7.050556 2.253753 0.000000 9 N 7.614918 10.961643 13.053369 0.000000 10 C 3.213013 2.969888 4.411981 10.375385 0.000000 11 C 2.488334 4.469042 5.834453 10.047122 1.555562 12 C 3.591851 2.427778 3.601612 10.461387 1.547728 13 C 4.647752 3.294023 4.151077 11.798178 1.531822 14 C 2.992568 5.403208 6.895975 10.063249 2.546839 15 C 1.296372 4.946059 6.476778 8.869482 2.534488 16 C 5.514887 4.082815 4.243680 12.912055 2.561590 17 C 5.450028 3.618738 4.525165 12.160168 2.551339 18 C 1.380664 6.099188 7.854020 6.862615 4.405224 19 C 6.840253 4.972886 4.702949 14.201793 3.854640 20 C 6.787292 4.587618 4.959600 13.510380 3.842477 21 C 6.102280 2.198889 1.322885 12.519898 3.526188 22 C 2.315815 6.493656 7.949222 7.761742 4.760269 23 C 7.360931 5.157849 5.022050 14.446035 4.320756 24 C 2.460670 6.876054 8.792984 5.387731 5.527260 25 C 6.532998 1.321992 1.355537 12.114271 4.072712 26 C 3.739884 8.073962 9.903749 4.831544 6.815697 27 C 2.842171 6.700512 8.798310 4.832249 5.589719 28 C 4.878112 8.966689 10.885121 3.509109 7.921714 29 C 4.226465 7.748098 9.886476 3.508772 6.890815 30 C 5.071105 8.820003 10.876304 2.595985 7.953020 31 C 6.475043 9.979694 12.061759 1.158054 9.283227 32 H 3.328726 4.933639 5.913544 10.941381 2.140798 33 H 3.036069 2.721165 4.204821 9.490972 2.159727 34 H 3.997837 3.302551 3.914442 11.069073 2.200615 35 H 2.752185 5.337383 7.093711 9.272775 2.810001 36 H 4.032613 5.492248 6.787103 11.025768 2.769228 37 H 3.215126 6.409205 7.848723 10.085268 3.494362 38 H 3.798607 2.054950 4.152480 9.742887 1.936758 39 H 5.212531 3.575643 4.906691 11.446104 2.725144 40 H 7.583316 5.776812 5.185206 15.052500 4.715148 41 H 7.523224 5.201954 5.603940 13.908998 4.717967 42 H 6.401998 3.226325 2.155210 13.075745 3.916649 43 H 3.358726 7.324283 8.676916 7.724875 5.770729 44 H 7.266046 2.101914 2.151016 12.363372 4.910842 45 H 4.092513 8.464661 10.136581 5.635983 7.100465 46 H 2.469944 5.935423 8.095086 5.651434 4.806750 47 H 5.842843 9.923517 11.779820 3.488965 8.902729 48 H 4.861752 7.896752 10.097986 3.487767 7.225388 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889626 3.861742 2.489914 0.000000 16 C 3.167170 3.064996 1.393648 3.840432 4.494161 17 C 3.548718 3.660778 1.395492 3.583426 4.888811 18 C 3.670999 4.425491 5.880541 4.269912 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829519 20 C 4.723226 4.816234 2.436807 4.643013 6.145020 21 C 4.797928 2.527923 3.431183 6.002913 5.394143 22 C 3.914102 4.506456 6.162373 4.777034 2.434717 23 C 5.056884 5.074132 2.788933 5.161709 6.512797 24 C 4.940130 5.573218 7.019830 5.312450 3.585360 25 C 5.598245 3.473894 4.010409 6.515991 6.180261 26 C 6.159320 6.718558 8.317246 6.569393 4.720257 27 C 5.225442 5.825441 7.025045 5.364916 4.127876 28 C 7.354482 7.858216 9.422654 7.643685 5.971462 29 C 6.588833 7.107207 8.299304 6.631971 5.513517 30 C 7.537654 8.026557 9.413851 7.669607 6.301485 31 C 8.921574 9.364555 10.722442 8.981619 7.721616 32 H 1.094993 2.806389 2.643630 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642580 34 H 2.721695 1.089874 2.897558 4.203640 3.033773 35 H 2.160619 4.172501 3.509754 1.090490 2.738068 36 H 2.170086 4.239837 2.690919 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722376 38 H 3.227567 2.450112 2.685729 3.766531 3.750317 39 H 3.735344 3.917149 2.133605 3.577864 4.908518 40 H 5.159344 5.044443 3.426075 5.645409 6.479982 41 H 5.604228 5.735569 3.423561 5.339516 6.999164 42 H 4.942069 2.860787 3.752219 6.229842 5.529015 43 H 4.948850 5.364162 7.159073 5.825735 3.494277 44 H 6.457699 4.456991 4.797617 7.243173 7.037811 45 H 6.334147 6.888529 8.583729 6.863425 4.839110 46 H 4.581212 5.216492 6.173947 4.623430 3.728228 47 H 8.291620 8.766175 10.410440 8.612421 6.866407 48 H 7.060614 7.544406 8.550605 6.972619 6.151367 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767541 0.000000 19 C 1.383902 2.789585 7.991876 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402352 4.185115 6.870460 4.129388 4.804895 22 C 6.652444 7.247174 1.368380 8.008081 8.521572 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911131 7.745840 1.475048 9.258357 9.117000 25 C 4.534500 4.153221 7.384872 5.130987 4.785581 26 C 9.126026 9.106642 2.508038 10.487485 10.473719 27 C 8.099611 7.516342 2.484433 9.395686 8.888628 28 C 10.322057 10.101086 3.778904 11.674914 11.479508 29 C 9.423124 8.687896 3.763851 10.700835 10.047466 30 C 10.454439 9.913561 4.266655 11.771159 11.286221 31 C 11.808444 11.139270 5.704569 13.109705 12.500546 32 H 2.766011 3.846954 4.314983 3.986052 4.811895 33 H 4.123140 4.470987 3.660356 5.449164 5.722579 34 H 2.941985 4.210035 4.681537 4.229805 5.209823 35 H 4.551008 3.774221 4.071747 5.567081 4.933138 36 H 3.380590 2.959054 5.335421 4.155650 3.803333 37 H 4.574050 4.589822 4.289934 5.531755 5.540663 38 H 3.962580 2.851109 4.918161 5.012431 4.165155 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335835 4.693609 7.095666 3.997785 5.204848 43 H 7.568031 8.282266 2.213721 8.915171 9.545098 44 H 5.408739 4.672491 8.125405 5.877647 5.188105 45 H 9.249419 9.498273 2.735431 10.614260 10.840255 46 H 7.331004 6.551312 2.673530 8.582137 7.912582 47 H 11.258040 11.134464 4.655150 12.619846 12.511582 48 H 9.762328 8.771799 4.633909 10.984338 10.096428 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756495 8.826321 0.000000 24 C 7.935164 2.536641 9.768459 0.000000 25 C 2.091578 7.702579 5.217711 8.163406 0.000000 26 C 9.018973 3.022465 11.072259 1.401382 9.328817 27 C 8.101064 3.766788 9.714263 1.400870 7.981249 28 C 10.095406 4.404270 12.175058 2.421976 10.203112 29 C 9.281954 4.948101 10.949101 2.422059 8.982795 30 C 10.213297 5.202948 12.118631 2.791745 10.045048 31 C 11.475696 6.616683 13.395647 4.229676 11.164078 32 H 4.769705 4.230425 4.838894 5.697233 5.924831 33 H 3.245651 3.817529 6.102004 4.693243 3.888716 34 H 2.642699 4.445461 5.187967 5.972822 4.134719 35 H 6.321400 4.870226 5.693616 4.863819 6.510951 36 H 5.984406 5.798424 4.302191 6.375513 6.461834 37 H 6.875092 4.677659 5.930524 5.330755 7.535812 38 H 3.770806 5.622425 5.056708 5.623462 3.250876 39 H 4.680260 7.217229 3.372224 7.354262 4.237623 40 H 4.581650 8.524819 2.163075 9.987061 5.829758 41 H 5.641589 9.388894 2.141564 9.781132 5.299672 42 H 1.081186 6.862530 4.882267 8.274435 3.152496 43 H 7.558057 1.079927 9.796975 2.941670 8.488664 44 H 3.135930 8.551853 5.751158 8.775382 1.080509 45 H 9.163433 2.726818 11.317342 2.162018 9.695179 46 H 7.455762 4.031219 8.803501 2.146726 7.219568 47 H 10.969803 5.068019 13.169679 3.406306 11.139833 48 H 9.611192 5.890356 11.100864 3.406729 9.087065 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428655 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805459 6.152692 8.075674 7.531713 8.391818 33 H 5.793289 4.972640 6.892851 6.216999 7.073912 34 H 7.003625 6.440562 8.236078 7.761870 8.569065 35 H 6.184209 4.662898 7.124702 5.846274 6.978738 36 H 7.651210 6.349765 8.708943 7.585350 8.679119 37 H 6.461375 5.534677 7.555042 6.775433 7.690716 38 H 6.962345 5.267811 7.825248 6.357838 7.561284 39 H 8.745065 6.945645 9.631580 8.025269 9.311013 40 H 11.157980 10.231096 12.393772 11.563081 12.578289 41 H 11.162398 9.422331 12.094474 10.502117 11.793594 42 H 9.288485 8.601666 10.444519 9.837233 10.692703 43 H 2.915985 4.304272 4.246655 5.302425 5.276813 44 H 9.947517 8.449232 10.721004 9.341840 10.443014 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874845 2.148381 3.394272 47 H 2.149152 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399570 3.328945 0.000000 34 H 9.947773 2.561958 1.782522 0.000000 35 H 8.227321 3.061646 4.270102 4.699878 0.000000 36 H 9.963714 2.502276 4.748156 4.521661 1.777465 37 H 9.003319 2.488039 4.909276 4.831444 1.774748 38 H 8.741798 4.038728 2.568324 3.507205 3.450934 39 H 10.468005 4.301442 4.513826 4.670694 3.444674 40 H 13.943329 4.520773 6.127508 4.696195 6.453150 41 H 12.943794 5.786132 6.577155 6.217232 5.484379 42 H 12.001790 4.678407 3.636342 2.534593 6.707246 43 H 6.618862 5.166484 4.632393 5.207301 5.932825 44 H 11.473946 6.864976 4.778356 5.186518 7.124878 45 H 4.587332 6.825697 5.997554 7.007523 6.639603 46 H 4.600626 5.592892 4.469219 5.940765 3.822562 47 H 2.674411 8.950979 7.787442 9.076075 8.139407 48 H 2.673187 8.068181 6.702748 8.301782 6.074658 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964120 4.801384 0.000000 39 H 3.096269 4.633112 2.389500 0.000000 40 H 4.974722 6.200475 5.988228 4.955803 0.000000 41 H 4.460764 6.230375 4.724363 2.501723 4.297704 42 H 6.205039 6.991430 4.582137 5.346089 4.212824 43 H 6.842646 5.654765 6.600768 8.272188 9.365787 44 H 7.148662 8.296917 3.767895 4.598425 6.605081 45 H 7.950873 6.661080 7.482299 9.248858 11.196942 46 H 5.533799 4.945458 4.346630 5.923806 9.469172 47 H 9.689175 8.460531 8.859467 10.691164 13.301587 48 H 7.840904 7.199193 6.450428 8.003911 11.903129 41 42 43 44 45 41 H 0.000000 42 H 6.127712 0.000000 43 H 10.431291 7.513830 0.000000 44 H 5.502446 4.168940 9.341251 0.000000 45 H 11.600564 9.311207 2.266901 10.393186 0.000000 46 H 8.400483 8.023697 4.774180 7.655922 4.295453 47 H 13.147594 11.272130 4.702555 11.668231 2.461197 48 H 10.446486 10.256955 6.322308 9.331624 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302026 0.000000 Symmetry turned off 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 0.0617346 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307232903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3029 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3441 3134. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000706 -0.000002932 -0.000002018 2 9 0.000000521 -0.000002412 -0.000000128 3 9 -0.000000305 0.000001288 0.000000669 4 8 -0.000000355 0.000001434 0.000000681 5 7 -0.000000244 -0.000001199 0.000003073 6 7 -0.000000094 -0.000000153 -0.000001519 7 7 0.000000323 0.000000641 0.000004096 8 7 0.000000509 -0.000000920 0.000005836 9 7 -0.000000562 0.000002782 -0.000001097 10 6 0.000000067 -0.000000048 0.000000291 11 6 0.000000177 -0.000000333 -0.000001512 12 6 0.000000281 -0.000001517 0.000001448 13 6 -0.000000153 0.000000410 0.000000391 14 6 -0.000000034 0.000000981 -0.000002787 15 6 0.000000573 -0.000001198 -0.000001757 16 6 0.000000175 -0.000000888 0.000000275 17 6 -0.000000489 0.000001937 0.000000630 18 6 0.000000117 -0.000001012 -0.000001823 19 6 0.000000077 -0.000000606 0.000000203 20 6 -0.000000555 0.000002259 0.000000807 21 6 -0.000000115 -0.000002121 0.000003770 22 6 0.000000734 -0.000003046 -0.000001730 23 6 -0.000000188 0.000000978 0.000000540 24 6 0.000000221 -0.000000281 -0.000001587 25 6 -0.000001032 -0.000000531 0.000004871 26 6 0.000000548 -0.000001123 -0.000001954 27 6 -0.000000215 0.000001342 -0.000001262 28 6 0.000000143 -0.000000260 -0.000002082 29 6 -0.000000082 0.000002079 -0.000000839 30 6 -0.000000144 0.000001342 -0.000001408 31 6 -0.000000525 0.000001947 -0.000001234 32 1 0.000000373 -0.000001434 -0.000001892 33 1 0.000000203 -0.000001415 0.000001592 34 1 0.000000451 -0.000002619 0.000001035 35 1 -0.000000275 0.000002008 -0.000002388 36 1 -0.000000129 0.000001461 -0.000002680 37 1 0.000000115 0.000000680 -0.000004028 38 1 -0.000000406 0.000001569 0.000001878 39 1 -0.000000640 0.000002906 0.000000849 40 1 0.000000338 -0.000001601 0.000000112 41 1 -0.000000778 0.000003489 0.000001043 42 1 0.000000436 -0.000003120 0.000003398 43 1 0.000000931 -0.000003750 -0.000002059 44 1 -0.000000553 0.000001042 0.000006257 45 1 0.000000628 -0.000002340 -0.000002447 46 1 -0.000000403 0.000001914 -0.000000771 47 1 0.000000320 -0.000000957 -0.000002214 48 1 -0.000000694 0.000003329 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000083 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 8.28D-11 DEPred=-3.11D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.34173704D-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: 0.41611 0.58389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 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3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 -0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 -0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12062 -0.00000 -0.00000 -0.00000 -0.00000 -3.12063 D105 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 -0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D111 3.12440 0.00000 0.00000 -0.00000 0.00000 3.12440 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.594107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550235 2.613107 2 9 0 -3.555634 -0.925033 1.740168 3 9 0 -6.938573 -0.986897 -1.491851 4 8 0 -0.783426 0.307261 -1.221415 5 7 0 -2.204343 2.004702 0.784761 6 7 0 1.569340 -1.036724 0.238608 7 7 0 -1.995094 2.742730 -0.324971 8 7 0 -3.830404 3.466186 0.764824 9 7 0 8.697219 0.779602 -1.731489 10 6 0 -1.506735 -0.179298 -0.116409 11 6 0 -0.867495 -1.537587 0.291263 12 6 0 -1.388211 0.834173 1.047330 13 6 0 -2.976246 -0.397456 -0.489805 14 6 0 -0.783601 -2.491048 -0.903349 15 6 0 0.498880 -1.349180 0.899718 16 6 0 -3.934662 -0.764733 0.452957 17 6 0 -3.420158 -0.237153 -1.803062 18 6 0 2.669321 -0.932470 1.066502 19 6 0 -5.270034 -0.968928 0.152506 20 6 0 -4.751862 -0.433005 -2.158322 21 6 0 -3.307282 2.438483 1.413048 22 6 0 2.416519 -1.173456 2.389560 23 6 0 -5.651668 -0.795629 -1.169309 24 6 0 3.974129 -0.574149 0.479264 25 6 0 -2.994006 3.608050 -0.292435 26 6 0 5.158279 -0.666298 1.223016 27 6 0 4.034617 -0.132252 -0.848707 28 6 0 6.375587 -0.316975 0.660454 29 6 0 5.247464 0.218082 -1.422672 30 6 0 6.421302 0.127379 -0.666619 31 6 0 7.681991 0.488642 -1.256363 32 1 0 -1.519275 -1.969132 1.058049 33 1 0 -0.343960 1.144541 1.132521 34 1 0 -1.719481 0.407376 1.993866 35 1 0 -0.125534 -2.073296 -1.665976 36 1 0 -1.773753 -2.651120 -1.336009 37 1 0 -0.383488 -3.455192 -0.582669 38 1 0 -1.026871 1.242002 -1.341426 39 1 0 -2.694954 0.040071 -2.559036 40 1 0 -5.980307 -1.249768 0.919865 41 1 0 -5.093323 -0.309581 -3.178862 42 1 0 -3.675407 1.985392 2.323078 43 1 0 3.095857 -1.143158 3.228501 44 1 0 -3.115500 4.364830 -1.054027 45 1 0 5.135497 -1.024588 2.246366 46 1 0 3.117825 -0.065079 -1.422321 47 1 0 7.289732 -0.391489 1.238428 48 1 0 5.291167 0.562227 -2.449876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531041 4.239653 6.295540 0.000000 5 N 4.975625 3.364839 6.045293 2.987483 0.000000 6 N 2.561240 5.341584 8.682256 3.077901 4.877421 7 N 5.885767 4.489161 6.301565 2.864133 1.349064 8 N 7.045249 4.506617 5.880752 4.817471 2.186414 9 N 9.345176 12.848758 15.737088 9.506098 11.255062 10 C 3.802561 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351436 2.387201 3.818182 12 C 3.569869 2.876205 6.369479 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138206 6.363371 2.816328 5.007993 15 C 1.744520 4.162372 7.820905 2.981159 4.309194 16 C 5.225499 1.351396 3.585403 3.725987 3.282358 17 C 6.219732 3.611926 3.610847 2.754461 3.633312 18 C 2.534987 6.261306 9.942825 4.323536 5.697276 19 C 6.536941 2.337042 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592822 21 C 5.820466 3.388499 5.775633 4.225204 1.341412 22 C 1.715252 6.012490 10.130049 5.046911 5.833389 23 C 7.480774 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642665 11.096969 5.128696 6.702038 25 C 7.009195 4.999574 6.173471 4.079813 2.086778 26 C 4.698377 8.733079 12.401900 6.498224 7.844394 27 C 4.972927 8.058703 11.025197 4.852383 6.794072 28 C 6.073654 10.008230 13.503632 7.428497 8.889366 29 C 6.290335 9.423630 12.245663 6.034906 7.974597 30 C 6.755899 10.316949 13.431637 7.228296 8.946093 31 C 8.189582 11.715882 14.696720 8.467432 10.208047 32 H 2.789335 2.387925 6.069231 3.304451 4.041703 33 H 3.266286 3.868750 7.410754 2.536766 2.078903 34 H 3.217825 2.282792 6.429086 3.350262 2.061184 35 H 4.400574 4.968491 6.901310 2.509484 5.192074 36 H 4.818510 3.951878 5.428563 3.121842 5.134175 37 H 3.891684 4.675445 7.063161 3.837186 5.915727 38 H 5.159579 4.537280 6.319719 0.973349 2.547317 39 H 6.419044 4.489470 4.494647 2.348310 3.909150 40 H 6.954443 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423323 42 H 5.678141 2.970641 5.834076 4.872690 2.128573 43 H 2.451378 6.819462 11.090353 6.079005 6.631215 44 H 7.964992 5.998658 6.591552 4.682996 3.127547 45 H 4.424013 8.706429 12.639575 6.988060 8.073793 46 H 4.904935 7.434778 10.098799 3.924126 6.122146 47 H 6.774502 10.870069 14.500125 8.468469 9.802296 48 H 7.116492 9.901228 12.364633 6.202807 8.290132 6 7 8 9 10 6 N 0.000000 7 N 5.225618 0.000000 8 N 7.050555 2.253753 0.000000 9 N 7.614917 10.961647 13.053376 0.000000 10 C 3.213014 2.969889 4.411979 10.375386 0.000000 11 C 2.488334 4.469042 5.834452 10.047121 1.555562 12 C 3.591851 2.427778 3.601611 10.461391 1.547727 13 C 4.647752 3.294025 4.151073 11.798178 1.531822 14 C 2.992568 5.403209 6.895973 10.063246 2.546839 15 C 1.296372 4.946058 6.476777 8.869482 2.534488 16 C 5.514886 4.082817 4.243678 12.912056 2.561590 17 C 5.450030 3.618738 4.525159 12.160169 2.551340 18 C 1.380664 6.099185 7.854018 6.862615 4.405223 19 C 6.840252 4.972889 4.702946 14.201793 3.854640 20 C 6.787294 4.587619 4.959593 13.510380 3.842477 21 C 6.102280 2.198889 1.322884 12.519906 3.526186 22 C 2.315815 6.493652 7.949219 7.761744 4.760268 23 C 7.360932 5.157850 5.022045 14.446035 4.320756 24 C 2.460670 6.876053 8.792985 5.387731 5.527260 25 C 6.532998 1.321992 1.355537 12.114278 4.072709 26 C 3.739887 8.073939 9.903726 4.831544 6.815691 27 C 2.842167 6.700540 8.798340 4.832249 5.589728 28 C 4.878114 8.966669 10.885102 3.509109 7.921709 29 C 4.226462 7.748125 9.886506 3.508772 6.890823 30 C 5.071104 8.820006 10.876310 2.595985 7.953021 31 C 6.475042 9.979698 12.061766 1.158054 9.283228 32 H 3.328726 4.933639 5.913542 10.941381 2.140798 33 H 3.036069 2.721164 4.204821 9.490977 2.159727 34 H 3.997837 3.302552 3.914442 11.069076 2.200615 35 H 2.752185 5.337383 7.093709 9.272771 2.810001 36 H 4.032613 5.492250 6.787101 11.025765 2.769229 37 H 3.215124 6.409206 7.848722 10.085261 3.494362 38 H 3.798607 2.054951 4.152479 9.742889 1.936758 39 H 5.212533 3.575642 4.906684 11.446106 2.725144 40 H 7.583316 5.776814 5.185204 15.052501 4.715148 41 H 7.523226 5.201954 5.603931 13.908999 4.717967 42 H 6.401998 3.226325 2.155210 13.075753 3.916647 43 H 3.358726 7.324279 8.676914 7.724879 5.770728 44 H 7.266045 2.101914 2.151016 12.363379 4.910840 45 H 4.092519 8.464620 10.136537 5.635982 7.100455 46 H 2.469936 5.935479 8.095142 5.651434 4.806767 47 H 5.842846 9.923485 11.779787 3.488964 8.902721 48 H 4.861747 7.896798 10.098036 3.487767 7.225400 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507546 2.889625 3.861742 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840432 4.494160 17 C 3.548719 3.660777 1.395492 3.583428 4.888812 18 C 3.670999 4.425490 5.880541 4.269912 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829518 20 C 4.723227 4.816233 2.436807 4.643016 6.145021 21 C 4.797926 2.527923 3.431179 6.002911 5.394142 22 C 3.914101 4.506453 6.162372 4.777035 2.434717 23 C 5.056884 5.074131 2.788933 5.161710 6.512797 24 C 4.940130 5.573218 7.019831 5.312449 3.585360 25 C 5.598243 3.473894 4.010405 6.515988 6.180259 26 C 6.159324 6.718542 8.317243 6.569405 4.720259 27 C 5.225438 5.825461 7.025051 5.364898 4.127873 28 C 7.354484 7.858204 9.422651 7.643694 5.971464 29 C 6.588830 7.107226 8.299309 6.631955 5.513515 30 C 7.537653 8.026560 9.413852 7.669604 6.301485 31 C 8.921573 9.364558 10.722443 8.981616 7.721616 32 H 1.094993 2.806388 2.643630 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897557 4.203640 3.033772 35 H 2.160619 4.172501 3.509754 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722376 38 H 3.227567 2.450112 2.685730 3.766531 3.750315 39 H 3.735346 3.917148 2.133605 3.577867 4.908520 40 H 5.159343 5.044443 3.426075 5.645408 6.479981 41 H 5.604229 5.735568 3.423561 5.339519 6.999165 42 H 4.942067 2.860788 3.752214 6.229839 5.529014 43 H 4.948849 5.364160 7.159072 5.825735 3.494276 44 H 6.457697 4.456991 4.797615 7.243171 7.037810 45 H 6.334155 6.888501 8.583723 6.863449 4.839116 46 H 4.581204 5.216531 6.173958 4.623396 3.728224 47 H 8.291624 8.766155 10.410434 8.612437 6.866409 48 H 7.060608 7.544435 8.550613 6.972593 6.151364 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634544 6.767541 0.000000 19 C 1.383902 2.789585 7.991876 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402348 4.185109 6.870459 4.129384 4.804887 22 C 6.652442 7.247174 1.368380 8.008079 8.521572 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911131 7.745841 1.475048 9.258357 9.117001 25 C 4.534498 4.153214 7.384870 5.130984 4.785574 26 C 9.126021 9.106640 2.508038 10.487483 10.473718 27 C 8.099616 7.516347 2.484433 9.395690 8.888631 28 C 10.322054 10.101084 3.778904 11.674911 11.479508 29 C 9.423129 8.687900 3.763851 10.700838 10.047469 30 C 10.454440 9.913562 4.266655 11.771159 11.286222 31 C 11.808444 11.139271 5.704570 13.109705 12.500547 32 H 2.766009 3.846955 4.314983 3.986052 4.811896 33 H 4.123140 4.470986 3.660355 5.449164 5.722578 34 H 2.941984 4.210034 4.681535 4.229805 5.209822 35 H 4.551008 3.774223 4.071749 5.567080 4.933140 36 H 3.380590 2.959058 5.335421 4.155651 3.803336 37 H 4.574050 4.589825 4.289934 5.531756 5.540667 38 H 3.962581 2.851110 4.918159 5.012432 4.165157 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656688 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335830 4.693602 7.095666 3.997778 5.204840 43 H 7.568029 8.282266 2.213721 8.915169 9.545097 44 H 5.408738 4.672485 8.125404 5.877645 5.188099 45 H 9.249413 9.498271 2.735432 10.614256 10.840255 46 H 7.331014 6.551320 2.673530 8.582145 7.912588 47 H 11.258033 11.134461 4.655150 12.619841 12.511580 48 H 9.762336 8.771805 4.633909 10.984344 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756489 8.826320 0.000000 24 C 7.935166 2.536641 9.768460 0.000000 25 C 2.091578 7.702576 5.217706 8.163407 0.000000 26 C 9.018953 3.022463 11.072258 1.401382 9.328794 27 C 8.101093 3.766792 9.714266 1.400870 7.981281 28 C 10.095390 4.404269 12.175057 2.421977 10.203092 29 C 9.281981 4.948105 10.949104 2.422059 8.982826 30 C 10.213303 5.202950 12.118632 2.791746 10.045054 31 C 11.475703 6.616685 13.395648 4.229677 11.164084 32 H 4.769703 4.230425 4.838894 5.697233 5.924829 33 H 3.245652 3.817526 6.102003 4.693243 3.888717 34 H 2.642699 4.445458 5.187966 5.972822 4.134719 35 H 6.321397 4.870227 5.693616 4.863819 6.510948 36 H 5.984404 5.798424 4.302193 6.375513 6.461832 37 H 6.875090 4.677659 5.930526 5.330753 7.535809 38 H 3.770805 5.622422 5.056709 5.623461 3.250875 39 H 4.680253 7.217229 3.372224 7.354264 4.237615 40 H 4.581647 8.524817 2.163075 9.987061 5.829756 41 H 5.641581 9.388894 2.141564 9.781133 5.299663 42 H 1.081186 6.862529 4.882259 8.274437 3.152496 43 H 7.558056 1.079927 9.796974 2.941673 8.488663 44 H 3.135929 8.551850 5.751154 8.775382 1.080509 45 H 9.163395 2.726813 11.317340 2.162018 9.695136 46 H 7.455813 4.031224 8.803506 2.146726 7.219626 47 H 10.969775 5.068017 13.169676 3.406306 11.139799 48 H 9.611236 5.890360 11.100868 3.406729 9.087117 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805463 6.152688 8.075677 7.531709 8.391818 33 H 5.793269 4.972666 6.892836 6.217022 7.073916 34 H 7.003611 6.440579 8.236067 7.761887 8.569067 35 H 6.184222 4.662879 7.124712 5.846257 6.978736 36 H 7.651221 6.349749 8.708952 7.585335 8.679116 37 H 6.461394 5.534651 7.555055 6.775409 7.690710 38 H 6.962331 5.267828 7.825236 6.357853 7.561285 39 H 8.745064 6.945650 9.631579 8.025274 9.311014 40 H 11.157976 10.231100 12.393769 11.563084 12.578290 41 H 11.162398 9.422334 12.094474 10.502120 11.793595 42 H 9.288467 8.601693 10.444506 9.837259 10.692709 43 H 2.915982 4.304280 4.246654 5.302433 5.276817 44 H 9.947492 8.449265 10.720983 9.341873 10.443020 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399575 3.328945 0.000000 34 H 9.947777 2.561957 1.782522 0.000000 35 H 8.227318 3.061646 4.270102 4.699877 0.000000 36 H 9.963711 2.502275 4.748157 4.521660 1.777465 37 H 9.003312 2.488040 4.909275 4.831443 1.774747 38 H 8.741800 4.038728 2.568323 3.507205 3.450934 39 H 10.468006 4.301444 4.513825 4.670693 3.444676 40 H 13.943329 4.520772 6.127507 4.696195 6.453149 41 H 12.943794 5.786134 6.577154 6.217231 5.484382 42 H 12.001798 4.678404 3.636344 2.534594 6.707243 43 H 6.618866 5.166483 4.632391 5.207298 5.932826 44 H 11.473952 6.864974 4.778356 5.186518 7.124875 45 H 4.587331 6.825706 5.997518 7.007496 6.639628 46 H 4.600626 5.592884 4.469268 5.940798 3.822523 47 H 2.674411 8.950984 7.787417 9.076056 8.139424 48 H 2.673186 8.068175 6.702785 8.301808 6.074631 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801384 0.000000 39 H 3.096274 4.633116 2.389500 0.000000 40 H 4.974722 6.200475 5.988229 4.955803 0.000000 41 H 4.460769 6.230380 4.724364 2.501723 4.297704 42 H 6.205035 6.991427 4.582136 5.346083 4.212818 43 H 6.842646 5.654765 6.600766 8.272189 9.365785 44 H 7.148661 8.296916 3.767894 4.598418 6.605080 45 H 7.950896 6.661116 7.482277 9.248856 11.196938 46 H 5.533768 4.945409 4.346667 5.923814 9.469178 47 H 9.689191 8.460554 8.859449 10.691162 13.301582 48 H 7.840879 7.199155 6.450454 8.003918 11.903135 41 42 43 44 45 41 H 0.000000 42 H 6.127703 0.000000 43 H 10.431291 7.513830 0.000000 44 H 5.502439 4.168940 9.341249 0.000000 45 H 11.600565 9.311171 2.266887 10.393141 0.000000 46 H 8.400487 8.023743 4.774189 7.655983 4.295454 47 H 13.147594 11.272103 4.702551 11.668195 2.461196 48 H 10.446488 10.256995 6.322317 9.331679 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6309059016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2631 2174. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000756 -0.000003166 -0.000002001 2 9 0.000000472 -0.000002407 -0.000000120 3 9 -0.000000327 0.000001280 0.000000661 4 8 -0.000000395 0.000001452 0.000000673 5 7 -0.000000003 -0.000001086 0.000002876 6 7 0.000000409 -0.000000205 -0.000001590 7 7 -0.000000321 0.000000072 0.000004079 8 7 -0.000000203 -0.000001131 0.000005224 9 7 -0.000000352 0.000002789 -0.000001234 10 6 0.000000004 -0.000000012 0.000000350 11 6 0.000000110 -0.000000416 -0.000001591 12 6 0.000000161 -0.000001272 0.000001482 13 6 -0.000000184 0.000000359 0.000000302 14 6 -0.000000053 0.000000970 -0.000002774 15 6 0.000000127 -0.000001117 -0.000001539 16 6 0.000000228 -0.000000867 0.000000155 17 6 -0.000000403 0.000001935 0.000000767 18 6 0.000000388 -0.000001103 -0.000001630 19 6 0.000000118 -0.000000601 0.000000271 20 6 -0.000000505 0.000002259 0.000000788 21 6 0.000000429 -0.000002149 0.000004046 22 6 0.000000760 -0.000002736 -0.000002059 23 6 -0.000000230 0.000000973 0.000000562 24 6 0.000000082 -0.000000321 -0.000001648 25 6 -0.000000266 0.000000113 0.000005329 26 6 0.000000308 -0.000001171 -0.000002067 27 6 -0.000000219 0.000001333 -0.000000990 28 6 0.000000246 -0.000000342 -0.000002033 29 6 -0.000000283 0.000002141 -0.000000853 30 6 0.000000059 0.000001344 -0.000001482 31 6 -0.000000824 0.000001962 -0.000001025 32 1 0.000000444 -0.000001434 -0.000001932 33 1 0.000000190 -0.000001434 0.000001608 34 1 0.000000479 -0.000002612 0.000001017 35 1 -0.000000256 0.000002022 -0.000002399 36 1 -0.000000126 0.000001478 -0.000002674 37 1 0.000000120 0.000000662 -0.000004017 38 1 -0.000000410 0.000001542 0.000001882 39 1 -0.000000650 0.000002892 0.000000852 40 1 0.000000326 -0.000001596 0.000000104 41 1 -0.000000798 0.000003477 0.000001019 42 1 0.000000381 -0.000003138 0.000003498 43 1 0.000000887 -0.000003723 -0.000002116 44 1 -0.000000608 0.000001037 0.000006226 45 1 0.000000651 -0.000002431 -0.000002466 46 1 -0.000000355 0.000001999 -0.000000751 47 1 0.000000322 -0.000001035 -0.000002253 48 1 -0.000000687 0.000003414 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000074 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -8.23D-11 DEPred=-3.59D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.21747264D-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: 0.44468 0.55532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 0.00000 2.09782 A4 1.91337 0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 -0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 -0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 -0.00000 0.00000 2.11380 A38 2.18060 0.00000 -0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A41 2.15989 0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 -0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 -0.00000 0.00000 -0.00000 0.00000 2.07644 A47 2.20326 0.00000 -0.00000 0.00000 -0.00000 2.20326 A48 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 -0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 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3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.599670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550234 2.613108 2 9 0 -3.555634 -0.925028 1.740170 3 9 0 -6.938575 -0.986902 -1.491846 4 8 0 -0.783427 0.307256 -1.221419 5 7 0 -2.204341 2.004704 0.784754 6 7 0 1.569340 -1.036723 0.238610 7 7 0 -1.995095 2.742727 -0.324982 8 7 0 -3.830398 3.466192 0.764818 9 7 0 8.697217 0.779607 -1.731485 10 6 0 -1.506735 -0.179299 -0.116410 11 6 0 -0.867496 -1.537588 0.291264 12 6 0 -1.388210 0.834175 1.047326 13 6 0 -2.976246 -0.397458 -0.489805 14 6 0 -0.783601 -2.491052 -0.903345 15 6 0 0.498879 -1.349179 0.899719 16 6 0 -3.934663 -0.764732 0.452959 17 6 0 -3.420159 -0.237160 -1.803062 18 6 0 2.669321 -0.932470 1.066503 19 6 0 -5.270034 -0.968927 0.152509 20 6 0 -4.751864 -0.433013 -2.158321 21 6 0 -3.307277 2.438490 1.413043 22 6 0 2.416518 -1.173455 2.389561 23 6 0 -5.651669 -0.795633 -1.169305 24 6 0 3.974128 -0.574148 0.479265 25 6 0 -2.994004 3.608049 -0.292445 26 6 0 5.158282 -0.666323 1.223009 27 6 0 4.034613 -0.132225 -0.848697 28 6 0 6.375590 -0.316998 0.660448 29 6 0 5.247460 0.218110 -1.422661 30 6 0 6.421301 0.127383 -0.666616 31 6 0 7.681989 0.488646 -1.256360 32 1 0 -1.519276 -1.969131 1.058051 33 1 0 -0.343959 1.144543 1.132515 34 1 0 -1.719479 0.407380 1.993863 35 1 0 -0.125534 -2.073301 -1.665973 36 1 0 -1.773752 -2.651124 -1.336006 37 1 0 -0.383488 -3.455194 -0.582663 38 1 0 -1.026872 1.241997 -1.341433 39 1 0 -2.694956 0.040061 -2.559037 40 1 0 -5.980307 -1.249765 0.919870 41 1 0 -5.093325 -0.309593 -3.178861 42 1 0 -3.675399 1.985404 2.323077 43 1 0 3.095857 -1.143154 3.228502 44 1 0 -3.115499 4.364827 -1.054040 45 1 0 5.135502 -1.024635 2.246351 46 1 0 3.117819 -0.065033 -1.422305 47 1 0 7.289737 -0.391532 1.238415 48 1 0 5.291161 0.562276 -2.449859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741150 4.679107 0.000000 4 O 4.531044 4.239653 6.295540 0.000000 5 N 4.975628 3.364839 6.045294 2.987482 0.000000 6 N 2.561240 5.341584 8.682256 3.077902 4.877420 7 N 5.885770 4.489160 6.301563 2.864132 1.349064 8 N 7.045251 4.506619 5.880760 4.817472 2.186414 9 N 9.345175 12.848756 15.737089 9.506098 11.255056 10 C 3.802562 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114586 6.351436 2.387201 3.818182 12 C 3.569871 2.876205 6.369479 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953177 4.138208 6.363372 2.816327 5.007993 15 C 1.744520 4.162372 7.820905 2.981160 4.309194 16 C 5.225499 1.351396 3.585403 3.725987 3.282358 17 C 6.219732 3.611926 3.610847 2.754461 3.633312 18 C 2.534987 6.261305 9.942825 4.323537 5.697276 19 C 6.536940 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592823 21 C 5.820468 3.388501 5.775640 4.225206 1.341412 22 C 1.715253 6.012489 10.130049 5.046913 5.833391 23 C 7.480774 3.588196 1.340426 4.991879 4.852247 24 C 3.981016 7.642664 11.096970 5.128697 6.702036 25 C 7.009198 4.999574 6.173474 4.079814 2.086778 26 C 4.698378 8.733081 12.401901 6.498230 7.844403 27 C 4.972926 8.058698 11.025197 4.852379 6.794055 28 C 6.073654 10.008232 13.503633 7.428502 8.889374 29 C 6.290334 9.423626 12.245664 6.034902 7.974581 30 C 6.755898 10.316948 13.431638 7.228296 8.946089 31 C 8.189581 11.715880 14.696721 8.467432 10.208041 32 H 2.789335 2.387926 6.069230 3.304451 4.041704 33 H 3.266289 3.868750 7.410755 2.536766 2.078903 34 H 3.217827 2.282791 6.429086 3.350262 2.061184 35 H 4.400573 4.968493 6.901312 2.509483 5.192073 36 H 4.818510 3.951882 5.428564 3.121841 5.134176 37 H 3.891682 4.675447 7.063161 3.837186 5.915727 38 H 5.159582 4.537280 6.319719 0.973349 2.547317 39 H 6.419044 4.489470 4.494647 2.348309 3.909150 40 H 6.954442 2.580191 2.608400 5.832409 4.986756 41 H 8.326222 5.190388 2.590311 4.773605 5.423324 42 H 5.678142 2.970646 5.834086 4.872692 2.128573 43 H 2.451378 6.819461 11.090353 6.079008 6.631216 44 H 7.964995 5.998657 6.591554 4.682996 3.127547 45 H 4.424013 8.706433 12.639575 6.988067 8.073813 46 H 4.904934 7.434770 10.098798 3.924114 6.122116 47 H 6.774503 10.870072 14.500126 8.468475 9.802310 48 H 7.116491 9.901222 12.364634 6.202799 8.290106 6 7 8 9 10 6 N 0.000000 7 N 5.225617 0.000000 8 N 7.050554 2.253753 0.000000 9 N 7.614917 10.961643 13.053368 0.000000 10 C 3.213013 2.969888 4.411981 10.375385 0.000000 11 C 2.488334 4.469041 5.834454 10.047121 1.555562 12 C 3.591850 2.427778 3.601611 10.461386 1.547727 13 C 4.647752 3.294023 4.151078 11.798178 1.531822 14 C 2.992568 5.403208 6.895976 10.063247 2.546839 15 C 1.296372 4.946058 6.476777 8.869482 2.534488 16 C 5.514886 4.082815 4.243682 12.912055 2.561590 17 C 5.450030 3.618737 4.525165 12.160170 2.551339 18 C 1.380664 6.099186 7.854017 6.862615 4.405223 19 C 6.840252 4.972887 4.702952 14.201793 3.854640 20 C 6.787294 4.587617 4.959601 13.510382 3.842477 21 C 6.102278 2.198889 1.322884 12.519897 3.526188 22 C 2.315815 6.493655 7.949219 7.761743 4.760269 23 C 7.360932 5.157849 5.022052 14.446036 4.320756 24 C 2.460670 6.876052 8.792981 5.387730 5.527260 25 C 6.532997 1.321992 1.355537 12.114272 4.072710 26 C 3.739885 8.073951 9.903735 4.831544 6.815694 27 C 2.842169 6.700523 8.798320 4.832249 5.589723 28 C 4.878113 8.966679 10.885109 3.509108 7.921712 29 C 4.226464 7.748109 9.886486 3.508771 6.890819 30 C 5.071104 8.820003 10.876303 2.595985 7.953020 31 C 6.475042 9.979694 12.061758 1.158054 9.283227 32 H 3.328726 4.933638 5.913544 10.941381 2.140798 33 H 3.036067 2.721165 4.204820 9.490971 2.159727 34 H 3.997835 3.302552 3.914442 11.069071 2.200615 35 H 2.752185 5.337381 7.093711 9.272773 2.810001 36 H 4.032613 5.492248 6.787106 11.025766 2.769229 37 H 3.215125 6.409204 7.848725 10.085264 3.494362 38 H 3.798607 2.054949 4.152480 9.742888 1.936758 39 H 5.212534 3.575641 4.906690 11.446107 2.725144 40 H 7.583315 5.776812 5.185210 15.052500 4.715148 41 H 7.523226 5.201953 5.603940 13.909001 4.717967 42 H 6.401996 3.226326 2.155210 13.075743 3.916649 43 H 3.358726 7.324282 8.676913 7.724876 5.770729 44 H 7.266045 2.101914 2.151016 12.363373 4.910840 45 H 4.092516 8.464642 10.136558 5.635982 7.100461 46 H 2.469940 5.935446 8.095108 5.651433 4.806757 47 H 5.842844 9.923502 11.779802 3.488964 8.902726 48 H 4.861750 7.896771 10.098005 3.487766 7.225393 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059713 0.000000 15 C 1.507547 2.889624 3.861742 2.489913 0.000000 16 C 3.167170 3.064995 1.393648 3.840433 4.494160 17 C 3.548719 3.660777 1.395492 3.583428 4.888811 18 C 3.670999 4.425489 5.880541 4.269912 2.216366 19 C 4.441281 4.372692 2.449614 4.853841 5.829518 20 C 4.723226 4.816233 2.436807 4.643016 6.145020 21 C 4.797928 2.527923 3.431183 6.002914 5.394142 22 C 3.914102 4.506454 6.162372 4.777034 2.434717 23 C 5.056884 5.074131 2.788933 5.161711 6.512797 24 C 4.940130 5.573216 7.019831 5.312449 3.585360 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159322 6.718550 8.317245 6.569398 4.720258 27 C 5.225441 5.825448 7.025048 5.364908 4.127875 28 C 7.354483 7.858209 9.422653 7.643688 5.971463 29 C 6.588832 7.107214 8.299307 6.631964 5.513516 30 C 7.537653 8.026556 9.413852 7.669606 6.301485 31 C 8.921573 9.364554 10.722443 8.981617 7.721616 32 H 1.094993 2.806389 2.643630 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189935 2.642578 34 H 2.721694 1.089874 2.897557 4.203640 3.033771 35 H 2.160619 4.172500 3.509755 1.090490 2.738068 36 H 2.170086 4.239837 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722376 38 H 3.227567 2.450112 2.685730 3.766531 3.750316 39 H 3.735345 3.917148 2.133605 3.577866 4.908520 40 H 5.159343 5.044443 3.426075 5.645410 6.479980 41 H 5.604229 5.735568 3.423561 5.339519 6.999165 42 H 4.942070 2.860788 3.752220 6.229843 5.529014 43 H 4.948849 5.364161 7.159072 5.825735 3.494277 44 H 6.457698 4.456991 4.797616 7.243171 7.037810 45 H 6.334151 6.888516 8.583727 6.863435 4.839113 46 H 4.581208 5.216507 6.173953 4.623415 3.728226 47 H 8.291622 8.766165 10.410437 8.612428 6.866408 48 H 7.060611 7.544416 8.550609 6.972607 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634543 6.767542 0.000000 19 C 1.383902 2.789585 7.991875 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402353 4.185114 6.870457 4.129389 4.804894 22 C 6.652442 7.247175 1.368380 8.008079 8.521572 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911131 7.745842 1.475048 9.258356 9.117002 25 C 4.534499 4.153217 7.384870 5.130986 4.785578 26 C 9.126023 9.106642 2.508038 10.487484 10.473720 27 C 8.099613 7.516346 2.484433 9.395688 8.888631 28 C 10.322055 10.101086 3.778904 11.674912 11.479509 29 C 9.423126 8.687899 3.763851 10.700837 10.047469 30 C 10.454439 9.913563 4.266655 11.771159 11.286223 31 C 11.808443 11.139272 5.704569 13.109705 12.500548 32 H 2.766009 3.846954 4.314983 3.986051 4.811895 33 H 4.123139 4.470987 3.660354 5.449164 5.722579 34 H 2.941984 4.210034 4.681534 4.229805 5.209822 35 H 4.551009 3.774223 4.071748 5.567082 4.933141 36 H 3.380592 2.959057 5.335421 4.155653 3.803336 37 H 4.574051 4.589825 4.289933 5.531757 5.540666 38 H 3.962581 2.851110 4.918160 5.012432 4.165157 39 H 3.355098 1.083637 6.547199 3.873186 2.148312 40 H 2.153584 3.872220 8.656687 1.082682 3.413417 41 H 3.839240 2.167384 8.869598 3.400585 1.083204 42 H 3.335836 4.693609 7.095663 3.997786 5.204848 43 H 7.568028 8.282266 2.213721 8.915169 9.545098 44 H 5.408738 4.672487 8.125404 5.877646 5.188102 45 H 9.249416 9.498273 2.735432 10.614257 10.840256 46 H 7.331008 6.551317 2.673530 8.582141 7.912587 47 H 11.258036 11.134464 4.655150 12.619843 12.511583 48 H 9.762331 8.771803 4.633909 10.984341 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756495 8.826320 0.000000 24 C 7.935162 2.536641 9.768460 0.000000 25 C 2.091578 7.702577 5.217709 8.163405 0.000000 26 C 9.018961 3.022465 11.072259 1.401382 9.328806 27 C 8.101074 3.766790 9.714266 1.400870 7.981262 28 C 10.095396 4.404270 12.175058 2.421976 10.203102 29 C 9.281963 4.948103 10.949104 2.422059 8.982807 30 C 10.213296 5.202949 12.118632 2.791745 10.045049 31 C 11.475695 6.616684 13.395648 4.229676 11.164079 32 H 4.769705 4.230425 4.838893 5.697233 5.924830 33 H 3.245651 3.817527 6.102003 4.693241 3.888716 34 H 2.642699 4.445458 5.187966 5.972820 4.134719 35 H 6.321399 4.870226 5.693618 4.863819 6.510948 36 H 5.984408 5.798424 4.302194 6.375513 6.461833 37 H 6.875093 4.677658 5.930527 5.330754 7.535810 38 H 3.770806 5.622425 5.056709 5.623462 3.250875 39 H 4.680258 7.217230 3.372224 7.354265 4.237618 40 H 4.581652 8.524816 2.163075 9.987060 5.829757 41 H 5.641588 9.388894 2.141564 9.781135 5.299667 42 H 1.081186 6.862527 4.882268 8.274432 3.152496 43 H 7.558055 1.079927 9.796974 2.941672 8.488664 44 H 3.135930 8.551852 5.751156 8.775381 1.080509 45 H 9.163413 2.726816 11.317341 2.162018 9.695159 46 H 7.455782 4.031221 8.803505 2.146726 7.219591 47 H 10.969787 5.068018 13.169678 3.406306 11.139817 48 H 9.611208 5.890358 11.100867 3.406729 9.087086 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455154 1.437931 32 H 6.805461 6.152690 8.075675 7.531711 8.391818 33 H 5.793278 4.972648 6.892843 6.217006 7.073912 34 H 7.003617 6.440567 8.236071 7.761875 8.569063 35 H 6.184215 4.662890 7.124706 5.846266 6.978737 36 H 7.651215 6.349758 8.708946 7.585344 8.679117 37 H 6.461383 5.534665 7.555047 6.775422 7.690712 38 H 6.962340 5.267818 7.825243 6.357845 7.561284 39 H 8.745066 6.945649 9.631582 8.025274 9.311016 40 H 11.157977 10.231097 12.393770 11.563082 12.578289 41 H 11.162400 9.422335 12.094477 10.502121 11.793597 42 H 9.288473 8.601674 10.444509 9.837241 10.692701 43 H 2.915984 4.304276 4.246655 5.302429 5.276816 44 H 9.947505 8.449246 10.720994 9.341853 10.443016 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399570 3.328946 0.000000 34 H 9.947772 2.561958 1.782522 0.000000 35 H 8.227319 3.061646 4.270101 4.699876 0.000000 36 H 9.963712 2.502275 4.748157 4.521661 1.777465 37 H 9.003314 2.488040 4.909275 4.831443 1.774748 38 H 8.741799 4.038729 2.568323 3.507205 3.450933 39 H 10.468008 4.301442 4.513825 4.670693 3.444676 40 H 13.943328 4.520772 6.127507 4.696194 6.453152 41 H 12.943797 5.786132 6.577154 6.217231 5.484383 42 H 12.001789 4.678408 3.636342 2.534593 6.707246 43 H 6.618864 5.166483 4.632392 5.207299 5.932825 44 H 11.473947 6.864975 4.778356 5.186518 7.124875 45 H 4.587331 6.825701 5.997537 7.007509 6.639614 46 H 4.600625 5.592889 4.469237 5.940777 3.822545 47 H 2.674411 8.950981 7.787430 9.076065 8.139414 48 H 2.673186 8.068179 6.702761 8.301791 6.074646 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964121 4.801383 0.000000 39 H 3.096272 4.633115 2.389500 0.000000 40 H 4.974725 6.200477 5.988229 4.955803 0.000000 41 H 4.460768 6.230379 4.724364 2.501723 4.297704 42 H 6.205041 6.991431 4.582137 5.346088 4.212826 43 H 6.842646 5.654764 6.600768 8.272189 9.365784 44 H 7.148661 8.296916 3.767894 4.598420 6.605081 45 H 7.950883 6.661095 7.482290 9.248859 11.196939 46 H 5.533785 4.945436 4.346646 5.923812 9.469174 47 H 9.689182 8.460540 8.859460 10.691165 13.301583 48 H 7.840893 7.199175 6.450439 8.003917 11.903132 41 42 43 44 45 41 H 0.000000 42 H 6.127711 0.000000 43 H 10.431291 7.513826 0.000000 44 H 5.502442 4.168940 9.341251 0.000000 45 H 11.600566 9.311187 2.266896 10.393166 0.000000 46 H 8.400487 8.023714 4.774184 7.655947 4.295453 47 H 13.147596 11.272113 4.702554 11.668215 2.461196 48 H 10.446490 10.256969 6.322312 9.331647 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6308468695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000769 -0.000003139 -0.000002018 2 9 0.000000501 -0.000002416 -0.000000134 3 9 -0.000000312 0.000001281 0.000000664 4 8 -0.000000341 0.000001390 0.000000675 5 7 -0.000000016 -0.000001175 0.000003204 6 7 0.000000015 -0.000000222 -0.000001550 7 7 -0.000000219 0.000000246 0.000003894 8 7 -0.000000050 -0.000001337 0.000005271 9 7 -0.000000527 0.000002740 -0.000001142 10 6 0.000000030 -0.000000027 0.000000274 11 6 0.000000189 -0.000000425 -0.000001525 12 6 0.000000242 -0.000001434 0.000001475 13 6 -0.000000109 0.000000360 0.000000355 14 6 -0.000000043 0.000001010 -0.000002751 15 6 0.000000443 -0.000001058 -0.000001703 16 6 0.000000164 -0.000000884 0.000000214 17 6 -0.000000444 0.000001937 0.000000677 18 6 0.000000229 -0.000001111 -0.000001767 19 6 0.000000109 -0.000000606 0.000000249 20 6 -0.000000537 0.000002258 0.000000789 21 6 0.000000171 -0.000001934 0.000003918 22 6 0.000000702 -0.000002809 -0.000001829 23 6 -0.000000224 0.000000985 0.000000572 24 6 0.000000199 -0.000000308 -0.000001601 25 6 -0.000000424 0.000000188 0.000005365 26 6 0.000000479 -0.000001109 -0.000001961 27 6 -0.000000219 0.000001334 -0.000001208 28 6 0.000000159 -0.000000313 -0.000001947 29 6 -0.000000301 0.000002079 -0.000000924 30 6 -0.000000174 0.000001280 -0.000001381 31 6 -0.000000362 0.000002091 -0.000001253 32 1 0.000000417 -0.000001428 -0.000001926 33 1 0.000000201 -0.000001426 0.000001598 34 1 0.000000468 -0.000002587 0.000001031 35 1 -0.000000273 0.000002005 -0.000002393 36 1 -0.000000142 0.000001474 -0.000002687 37 1 0.000000109 0.000000666 -0.000004029 38 1 -0.000000439 0.000001552 0.000001893 39 1 -0.000000647 0.000002911 0.000000845 40 1 0.000000330 -0.000001601 0.000000101 41 1 -0.000000787 0.000003487 0.000001023 42 1 0.000000440 -0.000003141 0.000003442 43 1 0.000000927 -0.000003738 -0.000002073 44 1 -0.000000587 0.000001020 0.000006239 45 1 0.000000623 -0.000002363 -0.000002439 46 1 -0.000000376 0.000001924 -0.000000763 47 1 0.000000325 -0.000000969 -0.000002213 48 1 -0.000000686 0.000003343 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001714 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 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 3.77D-11 DEPred=-2.60D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.70790420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64822 0.35178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 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-3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.569239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550231 2.613109 2 9 0 -3.555635 -0.925031 1.740169 3 9 0 -6.938573 -0.986902 -1.491851 4 8 0 -0.783426 0.307260 -1.221415 5 7 0 -2.204344 2.004704 0.784758 6 7 0 1.569341 -1.036722 0.238610 7 7 0 -1.995095 2.742729 -0.324975 8 7 0 -3.830404 3.466187 0.764819 9 7 0 8.697218 0.779600 -1.731489 10 6 0 -1.506735 -0.179298 -0.116409 11 6 0 -0.867495 -1.537586 0.291265 12 6 0 -1.388212 0.834175 1.047329 13 6 0 -2.976246 -0.397457 -0.489805 14 6 0 -0.783601 -2.491049 -0.903345 15 6 0 0.498880 -1.349178 0.899720 16 6 0 -3.934663 -0.764733 0.452957 17 6 0 -3.420157 -0.237157 -1.803062 18 6 0 2.669321 -0.932468 1.066503 19 6 0 -5.270034 -0.968929 0.152506 20 6 0 -4.751862 -0.433010 -2.158322 21 6 0 -3.307283 2.438485 1.413044 22 6 0 2.416519 -1.173454 2.389561 23 6 0 -5.651668 -0.795632 -1.169308 24 6 0 3.974129 -0.574148 0.479264 25 6 0 -2.994007 3.608050 -0.292440 26 6 0 5.158282 -0.666315 1.223011 27 6 0 4.034615 -0.132235 -0.848701 28 6 0 6.375590 -0.316992 0.660449 29 6 0 5.247462 0.218099 -1.422666 30 6 0 6.421302 0.127379 -0.666619 31 6 0 7.681991 0.488641 -1.256363 32 1 0 -1.519275 -1.969130 1.058052 33 1 0 -0.343961 1.144544 1.132520 34 1 0 -1.719482 0.407379 1.993865 35 1 0 -0.125534 -2.073298 -1.665973 36 1 0 -1.773752 -2.651122 -1.336005 37 1 0 -0.383486 -3.455192 -0.582664 38 1 0 -1.026871 1.242001 -1.341428 39 1 0 -2.694954 0.040067 -2.559036 40 1 0 -5.980307 -1.249768 0.919866 41 1 0 -5.093323 -0.309588 -3.178863 42 1 0 -3.675408 1.985396 2.323075 43 1 0 3.095859 -1.143153 3.228502 44 1 0 -3.115500 4.364829 -1.054034 45 1 0 5.135501 -1.024619 2.246356 46 1 0 3.117821 -0.065049 -1.422311 47 1 0 7.289737 -0.391519 1.238417 48 1 0 5.291163 0.562257 -2.449866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741152 4.679107 0.000000 4 O 4.531042 4.239653 6.295540 0.000000 5 N 4.975626 3.364839 6.045294 2.987483 0.000000 6 N 2.561240 5.341585 8.682256 3.077901 4.877422 7 N 5.885768 4.489162 6.301565 2.864133 1.349064 8 N 7.045250 4.506618 5.880755 4.817471 2.186414 9 N 9.345175 12.848759 15.737088 9.506099 11.255063 10 C 3.802562 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351436 2.387201 3.818182 12 C 3.569870 2.876205 6.369479 2.406368 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826786 14 C 3.953177 4.138206 6.363371 2.816328 5.007993 15 C 1.744520 4.162373 7.820905 2.981159 4.309194 16 C 5.225500 1.351396 3.585403 3.725987 3.282358 17 C 6.219732 3.611926 3.610847 2.754460 3.633312 18 C 2.534987 6.261307 9.942825 4.323536 5.697278 19 C 6.536941 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592822 21 C 5.820468 3.388500 5.775635 4.225204 1.341412 22 C 1.715252 6.012492 10.130050 5.046912 5.833391 23 C 7.480775 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642666 11.096969 5.128696 6.702039 25 C 7.009196 4.999575 6.173473 4.079813 2.086778 26 C 4.698378 8.733083 12.401901 6.498228 7.844403 27 C 4.972927 8.058702 11.025196 4.852381 6.794064 28 C 6.073654 10.008233 13.503633 7.428500 8.889375 29 C 6.290334 9.423629 12.245663 6.034904 7.974590 30 C 6.755899 10.316950 13.431638 7.228296 8.946094 31 C 8.189581 11.715883 14.696719 8.467432 10.208047 32 H 2.789335 2.387926 6.069231 3.304451 4.041703 33 H 3.266286 3.868750 7.410755 2.536767 2.078903 34 H 3.217827 2.282791 6.429086 3.350262 2.061184 35 H 4.400574 4.968492 6.901310 2.509484 5.192073 36 H 4.818510 3.951879 5.428563 3.121842 5.134176 37 H 3.891683 4.675446 7.063161 3.837186 5.915727 38 H 5.159579 4.537280 6.319719 0.973349 2.547317 39 H 6.419044 4.489470 4.494647 2.348309 3.909149 40 H 6.954444 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423323 42 H 5.678143 2.970642 5.834078 4.872691 2.128573 43 H 2.451378 6.819463 11.090354 6.079006 6.631216 44 H 7.964993 5.998659 6.591554 4.682996 3.127547 45 H 4.424013 8.706434 12.639576 6.988064 8.073809 46 H 4.904934 7.434774 10.098798 3.924118 6.122129 47 H 6.774503 10.870073 14.500126 8.468473 9.802309 48 H 7.116491 9.901225 12.364633 6.202802 8.290119 6 7 8 9 10 6 N 0.000000 7 N 5.225618 0.000000 8 N 7.050556 2.253753 0.000000 9 N 7.614917 10.961648 13.053376 0.000000 10 C 3.213014 2.969889 4.411979 10.375386 0.000000 11 C 2.488334 4.469042 5.834452 10.047121 1.555562 12 C 3.591852 2.427778 3.601611 10.461392 1.547727 13 C 4.647753 3.294025 4.151075 11.798178 1.531822 14 C 2.992567 5.403209 6.895974 10.063245 2.546839 15 C 1.296372 4.946058 6.476777 8.869482 2.534488 16 C 5.514887 4.082817 4.243680 12.912056 2.561590 17 C 5.450029 3.618738 4.525160 12.160169 2.551339 18 C 1.380664 6.099186 7.854019 6.862615 4.405224 19 C 6.840253 4.972889 4.702948 14.201793 3.854640 20 C 6.787293 4.587619 4.959595 13.510380 3.842477 21 C 6.102280 2.198889 1.322884 12.519906 3.526186 22 C 2.315815 6.493654 7.949221 7.761743 4.760269 23 C 7.360932 5.157851 5.022047 14.446035 4.320756 24 C 2.460670 6.876054 8.792986 5.387730 5.527260 25 C 6.532998 1.321992 1.355537 12.114278 4.072710 26 C 3.739886 8.073948 9.903736 4.831544 6.815694 27 C 2.842168 6.700531 8.798331 4.832249 5.589726 28 C 4.878114 8.966678 10.885111 3.509108 7.921712 29 C 4.226463 7.748117 9.886497 3.508771 6.890821 30 C 5.071104 8.820006 10.876311 2.595985 7.953022 31 C 6.475042 9.979699 12.061766 1.158054 9.283228 32 H 3.328726 4.933639 5.913542 10.941380 2.140798 33 H 3.036070 2.721164 4.204821 9.490978 2.159727 34 H 3.997838 3.302552 3.914442 11.069077 2.200615 35 H 2.752185 5.337383 7.093709 9.272771 2.810000 36 H 4.032613 5.492250 6.787103 11.025764 2.769229 37 H 3.215123 6.409206 7.848723 10.085260 3.494362 38 H 3.798607 2.054950 4.152479 9.742889 1.936758 39 H 5.212533 3.575642 4.906685 11.446105 2.725144 40 H 7.583316 5.776814 5.185206 15.052501 4.715148 41 H 7.523226 5.201954 5.603933 13.908999 4.717967 42 H 6.401999 3.226326 2.155210 13.075753 3.916647 43 H 3.358726 7.324281 8.676916 7.724877 5.770729 44 H 7.266046 2.101914 2.151016 12.363379 4.910841 45 H 4.092517 8.464636 10.136555 5.635981 7.100460 46 H 2.469939 5.935459 8.095122 5.651433 4.806761 47 H 5.842845 9.923498 11.779802 3.488964 8.902725 48 H 4.861749 7.896783 10.098020 3.487766 7.225396 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507547 2.889625 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840432 4.494160 17 C 3.548719 3.660777 1.395492 3.583428 4.888811 18 C 3.670999 4.425491 5.880541 4.269912 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829519 20 C 4.723227 4.816233 2.436807 4.643015 6.145020 21 C 4.797926 2.527923 3.431179 6.002911 5.394142 22 C 3.914102 4.506455 6.162373 4.777034 2.434717 23 C 5.056884 5.074131 2.788933 5.161710 6.512797 24 C 4.940130 5.573219 7.019831 5.312449 3.585360 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159322 6.718550 8.317245 6.569399 4.720259 27 C 5.225440 5.825455 7.025050 5.364904 4.127874 28 C 7.354483 7.858211 9.422653 7.643689 5.971463 29 C 6.588831 7.107221 8.299308 6.631960 5.513516 30 C 7.537653 8.026561 9.413853 7.669604 6.301485 31 C 8.921573 9.364559 10.722443 8.981615 7.721615 32 H 1.094993 2.806388 2.643630 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897557 4.203640 3.033773 35 H 2.160619 4.172500 3.509754 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766531 3.750315 39 H 3.735346 3.917148 2.133605 3.577867 4.908519 40 H 5.159343 5.044443 3.426075 5.645408 6.479981 41 H 5.604229 5.735568 3.423561 5.339519 6.999165 42 H 4.942068 2.860788 3.752215 6.229840 5.529015 43 H 4.948849 5.364161 7.159073 5.825735 3.494277 44 H 6.457698 4.456991 4.797616 7.243171 7.037810 45 H 6.334152 6.888513 8.583726 6.863439 4.839114 46 H 4.581207 5.216518 6.173955 4.623408 3.728225 47 H 8.291622 8.766164 10.410437 8.612430 6.866408 48 H 7.060610 7.544426 8.550611 6.972601 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634544 6.767541 0.000000 19 C 1.383902 2.789585 7.991876 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402349 4.185110 6.870460 4.129385 4.804889 22 C 6.652443 7.247175 1.368380 8.008080 8.521572 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911132 7.745841 1.475048 9.258357 9.117001 25 C 4.534499 4.153215 7.384871 5.130986 4.785576 26 C 9.126024 9.106641 2.508038 10.487484 10.473719 27 C 8.099615 7.516345 2.484433 9.395689 8.888630 28 C 10.322056 10.101085 3.778904 11.674912 11.479508 29 C 9.423128 8.687899 3.763851 10.700838 10.047468 30 C 10.454440 9.913562 4.266655 11.771159 11.286222 31 C 11.808444 11.139271 5.704569 13.109705 12.500546 32 H 2.766010 3.846955 4.314983 3.986052 4.811897 33 H 4.123140 4.470987 3.660357 5.449164 5.722579 34 H 2.941984 4.210034 4.681537 4.229804 5.209822 35 H 4.551007 3.774222 4.071748 5.567080 4.933139 36 H 3.380590 2.959058 5.335421 4.155651 3.803336 37 H 4.574050 4.589825 4.289932 5.531756 5.540667 38 H 3.962581 2.851110 4.918159 5.012432 4.165157 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839240 2.167384 8.869597 3.400585 1.083204 42 H 3.335831 4.693603 7.095668 3.997779 5.204841 43 H 7.568030 8.282266 2.213721 8.915170 9.545098 44 H 5.408739 4.672487 8.125405 5.877647 5.188101 45 H 9.249416 9.498272 2.735432 10.614258 10.840255 46 H 7.331011 6.551317 2.673530 8.582142 7.912586 47 H 11.258036 11.134463 4.655150 12.619844 12.511581 48 H 9.762333 8.771803 4.633909 10.984342 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838246 0.000000 23 C 4.756490 8.826321 0.000000 24 C 7.935167 2.536641 9.768460 0.000000 25 C 2.091578 7.702577 5.217708 8.163408 0.000000 26 C 9.018962 3.022464 11.072259 1.401382 9.328804 27 C 8.101084 3.766790 9.714266 1.400870 7.981271 28 C 10.095399 4.404270 12.175058 2.421976 10.203102 29 C 9.281974 4.948103 10.949104 2.422059 8.982816 30 C 10.213304 5.202949 12.118632 2.791745 10.045054 31 C 11.475703 6.616684 13.395648 4.229676 11.164084 32 H 4.769703 4.230425 4.838895 5.697233 5.924829 33 H 3.245652 3.817528 6.102003 4.693245 3.888716 34 H 2.642699 4.445460 5.187965 5.972824 4.134719 35 H 6.321397 4.870227 5.693616 4.863818 6.510948 36 H 5.984405 5.798424 4.302193 6.375512 6.461833 37 H 6.875091 4.677658 5.930527 5.330752 7.535810 38 H 3.770805 5.622423 5.056710 5.623462 3.250875 39 H 4.680254 7.217229 3.372224 7.354263 4.237616 40 H 4.581648 8.524818 2.163075 9.987061 5.829758 41 H 5.641583 9.388894 2.141564 9.781133 5.299665 42 H 1.081186 6.862531 4.882260 8.274438 3.152496 43 H 7.558058 1.079927 9.796975 2.941672 8.488664 44 H 3.135929 8.551851 5.751156 8.775383 1.080509 45 H 9.163411 2.726815 11.317341 2.162018 9.695154 46 H 7.455795 4.031222 8.803505 2.146726 7.219605 47 H 10.969788 5.068017 13.169677 3.406306 11.139814 48 H 9.611222 5.890359 11.100867 3.406729 9.087100 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437931 32 H 6.805461 6.152690 8.075676 7.531711 8.391818 33 H 5.793278 4.972658 6.892844 6.217016 7.073917 34 H 7.003618 6.440575 8.236073 7.761883 8.569069 35 H 6.184217 4.662885 7.124707 5.846262 6.978735 36 H 7.651216 6.349755 8.708947 7.585340 8.679116 37 H 6.461384 5.534658 7.555047 6.775415 7.690709 38 H 6.962337 5.267822 7.825241 6.357848 7.561285 39 H 8.745065 6.945648 9.631580 8.025272 9.311014 40 H 11.157978 10.231099 12.393771 11.563083 12.578290 41 H 11.162398 9.422333 12.094475 10.502119 11.793595 42 H 9.288476 8.601685 10.444514 9.837252 10.692710 43 H 2.915983 4.304277 4.246655 5.302430 5.276816 44 H 9.947503 8.449254 10.720993 9.341863 10.443020 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399576 3.328945 0.000000 34 H 9.947778 2.561957 1.782522 0.000000 35 H 8.227317 3.061646 4.270102 4.699877 0.000000 36 H 9.963710 2.502275 4.748157 4.521660 1.777465 37 H 9.003311 2.488040 4.909275 4.831443 1.774747 38 H 8.741800 4.038728 2.568323 3.507205 3.450934 39 H 10.468006 4.301444 4.513825 4.670693 3.444676 40 H 13.943329 4.520773 6.127507 4.696194 6.453149 41 H 12.943794 5.786134 6.577154 6.217231 5.484381 42 H 12.001798 4.678405 3.636343 2.534593 6.707243 43 H 6.618865 5.166483 4.632392 5.207301 5.932826 44 H 11.473952 6.864975 4.778356 5.186518 7.124875 45 H 4.587331 6.825703 5.997533 7.007508 6.639618 46 H 4.600625 5.592887 4.469252 5.940787 3.822537 47 H 2.674411 8.950982 7.787429 9.076066 8.139417 48 H 2.673186 8.068177 6.702774 8.301800 6.074640 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801384 0.000000 39 H 3.096275 4.633116 2.389500 0.000000 40 H 4.974722 6.200475 5.988229 4.955803 0.000000 41 H 4.460769 6.230380 4.724364 2.501723 4.297704 42 H 6.205036 6.991428 4.582136 5.346083 4.212819 43 H 6.842646 5.654763 6.600766 8.272189 9.365786 44 H 7.148662 8.296916 3.767894 4.598419 6.605082 45 H 7.950887 6.661101 7.482285 9.248857 11.196940 46 H 5.533779 4.945425 4.346653 5.923812 9.469176 47 H 9.689184 8.460543 8.859456 10.691163 13.301584 48 H 7.840888 7.199166 6.450446 8.003916 11.903133 41 42 43 44 45 41 H 0.000000 42 H 6.127704 0.000000 43 H 10.431291 7.513832 0.000000 44 H 5.502441 4.168940 9.341250 0.000000 45 H 11.600565 9.311187 2.266893 10.393159 0.000000 46 H 8.400486 8.023727 4.774186 7.655961 4.295454 47 H 13.147594 11.272117 4.702553 11.668211 2.461196 48 H 10.446487 10.256983 6.322314 9.331661 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6308270342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2336 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3566. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3373 2812. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000787 -0.000003191 -0.000002031 2 9 0.000000502 -0.000002405 -0.000000142 3 9 -0.000000310 0.000001284 0.000000671 4 8 -0.000000360 0.000001408 0.000000690 5 7 -0.000000090 -0.000001205 0.000003230 6 7 -0.000000110 -0.000000264 -0.000001561 7 7 -0.000000187 0.000000186 0.000003804 8 7 0.000000084 -0.000001288 0.000005382 9 7 -0.000000524 0.000002760 -0.000001135 10 6 0.000000035 -0.000000028 0.000000276 11 6 0.000000200 -0.000000432 -0.000001496 12 6 0.000000240 -0.000001448 0.000001459 13 6 -0.000000120 0.000000377 0.000000383 14 6 -0.000000039 0.000001026 -0.000002752 15 6 0.000000518 -0.000001004 -0.000001749 16 6 0.000000172 -0.000000876 0.000000208 17 6 -0.000000445 0.000001926 0.000000677 18 6 0.000000160 -0.000001160 -0.000001800 19 6 0.000000114 -0.000000593 0.000000258 20 6 -0.000000521 0.000002256 0.000000785 21 6 0.000000156 -0.000001908 0.000003928 22 6 0.000000679 -0.000002783 -0.000001717 23 6 -0.000000241 0.000000979 0.000000567 24 6 0.000000231 -0.000000307 -0.000001597 25 6 -0.000000532 0.000000157 0.000005330 26 6 0.000000593 -0.000001158 -0.000001926 27 6 -0.000000206 0.000001410 -0.000001297 28 6 0.000000189 -0.000000299 -0.000002115 29 6 -0.000000160 0.000002131 -0.000000836 30 6 -0.000000154 0.000001290 -0.000001387 31 6 -0.000000521 0.000002033 -0.000001184 32 1 0.000000420 -0.000001430 -0.000001937 33 1 0.000000193 -0.000001416 0.000001593 34 1 0.000000470 -0.000002579 0.000001023 35 1 -0.000000277 0.000001998 -0.000002387 36 1 -0.000000139 0.000001474 -0.000002686 37 1 0.000000108 0.000000668 -0.000004027 38 1 -0.000000434 0.000001551 0.000001884 39 1 -0.000000647 0.000002896 0.000000839 40 1 0.000000326 -0.000001593 0.000000100 41 1 -0.000000789 0.000003478 0.000001022 42 1 0.000000468 -0.000003117 0.000003433 43 1 0.000000941 -0.000003726 -0.000002064 44 1 -0.000000578 0.000001011 0.000006228 45 1 0.000000610 -0.000002410 -0.000002453 46 1 -0.000000412 0.000001953 -0.000000744 47 1 0.000000303 -0.000001010 -0.000002229 48 1 -0.000000708 0.000003376 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000052 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 2.05D-11 DEPred=-5.57D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.80709374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87575 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 -0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 -0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 0.00000 0.00000 0.00000 0.00000 2.10961 A59 2.25230 0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07694 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10044 A75 2.08681 0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 -0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13846 -0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00611 0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 -0.00000 0.00000 -0.00001 -0.00001 3.12662 D5 -2.90048 -0.00000 0.00000 -0.00000 -0.00000 -2.90049 D6 -0.82161 0.00000 0.00000 -0.00000 -0.00000 -0.82162 D7 1.30042 0.00000 0.00000 -0.00000 -0.00000 1.30042 D8 3.02896 0.00000 0.00000 0.00001 0.00001 3.02898 D9 0.01399 -0.00000 0.00000 0.00000 0.00000 0.01399 D10 -1.01983 0.00000 0.00000 0.00001 0.00001 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1.25933 D48 -3.04281 0.00000 0.00000 0.00000 0.00000 -3.04281 D49 0.09997 0.00000 0.00000 0.00001 0.00001 0.09998 D50 1.18203 0.00000 0.00000 0.00000 0.00000 1.18203 D51 -1.95837 0.00000 0.00000 0.00001 0.00001 -1.95837 D52 -0.93679 -0.00000 0.00000 0.00000 0.00000 -0.93679 D53 2.20600 -0.00000 0.00000 0.00000 0.00000 2.20600 D54 1.10602 0.00000 0.00000 0.00000 0.00000 1.10602 D55 -0.99515 0.00000 0.00000 0.00000 0.00000 -0.99515 D56 -3.08742 0.00000 0.00000 0.00000 0.00000 -3.08742 D57 -1.06321 -0.00000 0.00000 0.00000 0.00000 -1.06321 D58 3.11881 -0.00000 0.00000 0.00000 0.00000 3.11881 D59 1.02653 -0.00000 0.00000 0.00000 0.00000 1.02654 D60 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12898 D61 1.05303 0.00000 0.00000 0.00000 0.00000 1.05304 D62 -1.03924 0.00000 0.00000 0.00000 0.00000 -1.03924 D63 1.86192 0.00000 0.00000 0.00001 0.00001 1.86193 D64 -1.28311 0.00000 0.00000 0.00001 0.00001 -1.28310 D65 -2.25653 0.00000 0.00000 0.00001 0.00001 -2.25652 D66 0.88162 0.00000 0.00000 0.00001 0.00001 0.88163 D67 -0.17297 0.00000 0.00000 0.00001 0.00001 -0.17296 D68 2.96518 0.00000 0.00000 0.00001 0.00001 2.96519 D69 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14040 D71 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D72 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D73 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D74 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D77 3.13594 -0.00000 0.00000 0.00000 0.00000 3.13595 D78 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13698 0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12666 0.00000 0.00000 0.00001 0.00001 -3.12666 D87 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D88 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95724 0.00000 0.00000 0.00005 0.00005 -2.95718 D90 0.18442 0.00000 0.00000 0.00005 0.00005 0.18448 D91 0.19249 0.00000 0.00000 0.00006 0.00006 0.19254 D92 -2.94904 0.00000 0.00000 0.00006 0.00006 -2.94898 D93 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13349 D102 0.02103 0.00000 0.00000 0.00001 0.00001 0.02104 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00001 0.00001 -3.12062 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D106 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.314520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550242 2.613108 2 9 0 -3.555632 -0.925008 1.740177 3 9 0 -6.938582 -0.986906 -1.491829 4 8 0 -0.783431 0.307238 -1.221433 5 7 0 -2.204332 2.004705 0.784733 6 7 0 1.569337 -1.036729 0.238610 7 7 0 -1.995098 2.742713 -0.325015 8 7 0 -3.830371 3.466213 0.764812 9 7 0 8.697211 0.779636 -1.731468 10 6 0 -1.506735 -0.179307 -0.116418 11 6 0 -0.867498 -1.537594 0.291265 12 6 0 -1.388202 0.834176 1.047309 13 6 0 -2.976249 -0.397465 -0.489805 14 6 0 -0.783604 -2.491065 -0.903340 15 6 0 0.498877 -1.349185 0.899720 16 6 0 -3.934664 -0.764724 0.452965 17 6 0 -3.420164 -0.237180 -1.803063 18 6 0 2.669317 -0.932474 1.066504 19 6 0 -5.270037 -0.968919 0.152522 20 6 0 -4.751871 -0.433033 -2.158316 21 6 0 -3.307249 2.438513 1.413040 22 6 0 2.416516 -1.173460 2.389562 23 6 0 -5.651674 -0.795638 -1.169294 24 6 0 3.974125 -0.574148 0.479268 25 6 0 -2.993994 3.608050 -0.292467 26 6 0 5.158284 -0.666373 1.222997 27 6 0 4.034603 -0.132168 -0.848675 28 6 0 6.375591 -0.317040 0.660440 29 6 0 5.247450 0.218176 -1.422635 30 6 0 6.421296 0.127399 -0.666605 31 6 0 7.681984 0.488670 -1.256345 32 1 0 -1.519280 -1.969133 1.058053 33 1 0 -0.343950 1.144542 1.132492 34 1 0 -1.719469 0.407389 1.993851 35 1 0 -0.125533 -2.073320 -1.665967 36 1 0 -1.773754 -2.651136 -1.336002 37 1 0 -0.383495 -3.455207 -0.582652 38 1 0 -1.026876 1.241978 -1.341454 39 1 0 -2.694961 0.040030 -2.559042 40 1 0 -5.980308 -1.249745 0.919888 41 1 0 -5.093335 -0.309623 -3.178857 42 1 0 -3.675361 1.985441 2.323085 43 1 0 3.095855 -1.143153 3.228503 44 1 0 -3.115494 4.364820 -1.054069 45 1 0 5.135508 -1.024733 2.246322 46 1 0 3.117804 -0.064938 -1.422271 47 1 0 7.289744 -0.391613 1.238394 48 1 0 5.291145 0.562386 -2.449818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445414 0.000000 3 F 8.741147 4.679107 0.000000 4 O 4.531052 4.239654 6.295539 0.000000 5 N 4.975635 3.364833 6.045295 2.987483 0.000000 6 N 2.561240 5.341582 8.682257 3.077904 4.877412 7 N 5.885783 4.489149 6.301551 2.864129 1.349064 8 N 7.045254 4.506621 5.880788 4.817482 2.186413 9 N 9.345173 12.848747 15.737094 9.506096 11.255030 10 C 3.802567 2.863738 5.661177 1.407464 2.463457 11 C 2.834409 3.114590 6.351436 2.387201 3.818183 12 C 3.569879 2.876203 6.369480 2.406367 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826786 14 C 3.953173 4.138219 6.363377 2.816324 5.007994 15 C 1.744520 4.162372 7.820904 2.981164 4.309192 16 C 5.225497 1.351396 3.585403 3.725987 3.282355 17 C 6.219732 3.611926 3.610847 2.754460 3.633316 18 C 2.534986 6.261301 9.942824 4.323542 5.697269 19 C 6.536937 2.337041 2.342702 4.862711 4.317484 20 C 7.373944 4.107466 2.352166 4.144185 4.592826 21 C 5.820469 3.388507 5.775667 4.225214 1.341411 22 C 1.715253 6.012485 10.130047 5.046921 5.833390 23 C 7.480771 3.588196 1.340426 4.991878 4.852248 24 C 3.981016 7.642659 11.096971 5.128700 6.702024 25 C 7.009207 4.999569 6.173481 4.079820 2.086778 26 C 4.698378 8.733081 12.401903 6.498241 7.844415 27 C 4.972925 8.058686 11.025199 4.852368 6.794009 28 C 6.073654 10.008230 13.503636 7.428511 8.889378 29 C 6.290332 9.423614 12.245667 6.034893 7.974535 30 C 6.755897 10.316940 13.431642 7.228296 8.946067 31 C 8.189579 11.715871 14.696725 8.467431 10.208017 32 H 2.789334 2.387933 6.069226 3.304451 4.041706 33 H 3.266302 3.868749 7.410755 2.536766 2.078903 34 H 3.217830 2.282789 6.429087 3.350261 2.061183 35 H 4.400569 4.968503 6.901323 2.509482 5.192073 36 H 4.818508 3.951897 5.428571 3.121833 5.134176 37 H 3.891676 4.675457 7.063163 3.837185 5.915727 38 H 5.159593 4.537277 6.319715 0.973349 2.547317 39 H 6.419045 4.489470 4.494648 2.348307 3.909155 40 H 6.954438 2.580191 2.608400 5.832408 4.986753 41 H 8.326221 5.190388 2.590311 4.773604 5.423328 42 H 5.678137 2.970661 5.834126 4.872702 2.128573 43 H 2.451380 6.819456 11.090350 6.079015 6.631215 44 H 7.965006 5.998651 6.591555 4.683001 3.127547 45 H 4.424013 8.706437 12.639575 6.988084 8.073846 46 H 4.904931 7.434752 10.098799 3.924090 6.122044 47 H 6.774503 10.870073 14.500129 8.468488 9.802328 48 H 7.116488 9.901205 12.364638 6.202782 8.290041 6 7 8 9 10 6 N 0.000000 7 N 5.225614 0.000000 8 N 7.050547 2.253753 0.000000 9 N 7.614918 10.961626 13.053330 0.000000 10 C 3.213011 2.969884 4.411991 10.375378 0.000000 11 C 2.488334 4.469039 5.834462 10.047122 1.555562 12 C 3.591841 2.427778 3.601612 10.461364 1.547727 13 C 4.647752 3.294014 4.151095 11.798176 1.531823 14 C 2.992570 5.403203 6.895989 10.063257 2.546839 15 C 1.296372 4.946060 6.476777 8.869482 2.534488 16 C 5.514885 4.082803 4.243695 12.912051 2.561591 17 C 5.450031 3.618729 4.525193 12.160174 2.551339 18 C 1.380664 6.099188 7.854006 6.862614 4.405222 19 C 6.840252 4.972874 4.702970 14.201791 3.854640 20 C 6.787295 4.587608 4.959632 13.510387 3.842477 21 C 6.102269 2.198889 1.322885 12.519859 3.526198 22 C 2.315816 6.493663 7.949212 7.761740 4.760270 23 C 7.360933 5.157837 5.022079 14.446039 4.320756 24 C 2.460671 6.876049 8.792963 5.387729 5.527257 25 C 6.532994 1.321992 1.355537 12.114245 4.072715 26 C 3.739882 8.073975 9.903743 4.831543 6.815699 27 C 2.842174 6.700481 8.798267 4.832248 5.589710 28 C 4.878111 8.966696 10.885107 3.509108 7.921714 29 C 4.226468 7.748067 9.886430 3.508770 6.890806 30 C 5.071105 8.819990 10.876273 2.595985 7.953015 31 C 6.475043 9.979679 12.061722 1.158054 9.283221 32 H 3.328726 4.933636 5.913553 10.941382 2.140798 33 H 3.036056 2.721169 4.204815 9.490944 2.159727 34 H 3.997824 3.302551 3.914441 11.069047 2.200614 35 H 2.752185 5.337377 7.093725 9.272781 2.810002 36 H 4.032614 5.492239 6.787123 11.025774 2.769228 37 H 3.215130 6.409200 7.848736 10.085281 3.494362 38 H 3.798609 2.054947 4.152488 9.742882 1.936758 39 H 5.212534 3.575637 4.906718 11.446112 2.725143 40 H 7.583315 5.776799 5.185223 15.052496 4.715148 41 H 7.523228 5.201946 5.603975 13.909010 4.717967 42 H 6.401984 3.226326 2.155210 13.075698 3.916662 43 H 3.358726 7.324291 8.676902 7.724870 5.770730 44 H 7.266044 2.101914 2.151016 12.363350 4.910843 45 H 4.092509 8.464689 10.136590 5.635982 7.100471 46 H 2.469950 5.935371 8.095028 5.651433 4.806734 47 H 5.842841 9.923534 11.779816 3.488964 8.902732 48 H 4.861756 7.896705 10.097926 3.487766 7.225375 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059716 0.000000 15 C 1.507547 2.889622 3.861742 2.489913 0.000000 16 C 3.167172 3.064995 1.393648 3.840441 4.494159 17 C 3.548717 3.660778 1.395492 3.583427 4.888811 18 C 3.670999 4.425482 5.880540 4.269912 2.216365 19 C 4.441282 4.372692 2.449614 4.853849 5.829517 20 C 4.723225 4.816235 2.436807 4.643016 6.145020 21 C 4.797936 2.527923 3.431202 6.002927 5.394140 22 C 3.914102 4.506453 6.162372 4.777034 2.434717 23 C 5.056884 5.074132 2.788933 5.161716 6.512796 24 C 4.940130 5.573204 7.019830 5.312453 3.585360 25 C 5.598248 3.473895 4.010412 6.515995 6.180262 26 C 6.159319 6.718556 8.317249 6.569387 4.720256 27 C 5.225446 5.825410 7.025042 5.364932 4.127878 28 C 7.354481 7.858210 9.422656 7.643681 5.971461 29 C 6.588836 7.107176 8.299301 6.631987 5.513519 30 C 7.537655 8.026537 9.413851 7.669614 6.301485 31 C 8.921574 9.364533 10.722441 8.981626 7.721616 32 H 1.094993 2.806392 2.643627 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189933 2.642577 34 H 2.721694 1.089874 2.897557 4.203640 3.033766 35 H 2.160618 4.172498 3.509762 1.090490 2.738067 36 H 2.170086 4.239838 2.690924 1.092345 3.443600 37 H 2.162228 4.697342 4.010085 1.092016 2.722376 38 H 3.227568 2.450112 2.685727 3.766528 3.750321 39 H 3.735341 3.917150 2.133604 3.577860 4.908519 40 H 5.159346 5.044443 3.426075 5.645420 6.479980 41 H 5.604226 5.735570 3.423561 5.339517 6.999165 42 H 4.942081 2.860788 3.752246 6.229861 5.529011 43 H 4.948850 5.364159 7.159072 5.825735 3.494277 44 H 6.457701 4.456991 4.797618 7.243175 7.037813 45 H 6.334143 6.888539 8.583732 6.863409 4.839107 46 H 4.581217 5.216447 6.173940 4.623458 3.728231 47 H 8.291618 8.766175 10.410443 8.612413 6.866405 48 H 7.060619 7.544365 8.550600 6.972642 6.151369 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634541 6.767543 0.000000 19 C 1.383902 2.789585 7.991873 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402369 4.185140 6.870443 4.129410 4.804923 22 C 6.652439 7.247176 1.368380 8.008076 8.521572 23 C 2.362373 2.386038 8.617216 1.386676 1.385386 24 C 7.911128 7.745844 1.475048 9.258355 9.117004 25 C 4.534499 4.153230 7.384867 5.130987 4.785590 26 C 9.126024 9.106647 2.508038 10.487484 10.473724 27 C 8.099605 7.516345 2.484433 9.395684 8.888633 28 C 10.322055 10.101092 3.778904 11.674913 11.479514 29 C 9.423119 8.687900 3.763851 10.700833 10.047472 30 C 10.454435 9.913566 4.266655 11.771157 11.286228 31 C 11.808439 11.139275 5.704569 13.109703 12.500553 32 H 2.766010 3.846948 4.314983 3.986050 4.811889 33 H 4.123139 4.470988 3.660346 5.449164 5.722580 34 H 2.941983 4.210035 4.681522 4.229805 5.209824 35 H 4.551019 3.774228 4.071746 5.567093 4.933148 36 H 3.380604 2.959053 5.335421 4.155665 3.803335 37 H 4.574057 4.589822 4.289937 5.531763 5.540664 38 H 3.962578 2.851108 4.918166 5.012428 4.165154 39 H 3.355098 1.083637 6.547201 3.873186 2.148312 40 H 2.153584 3.872220 8.656684 1.082682 3.413417 41 H 3.839241 2.167384 8.869600 3.400585 1.083204 42 H 3.335865 4.693641 7.095644 3.997822 5.204887 43 H 7.568025 8.282267 2.213720 8.915165 9.545097 44 H 5.408735 4.672496 8.125405 5.877642 5.188109 45 H 9.249419 9.498278 2.735430 10.614258 10.840259 46 H 7.330996 6.551312 2.673530 8.582134 7.912587 47 H 11.258039 11.134471 4.655150 12.619845 12.511588 48 H 9.762321 8.771802 4.633909 10.984336 10.096435 21 22 23 24 25 21 C 0.000000 22 C 6.838232 0.000000 23 C 4.756522 8.826318 0.000000 24 C 7.935141 2.536640 9.768461 0.000000 25 C 2.091578 7.702580 5.217716 8.163397 0.000000 26 C 9.018963 3.022467 11.072261 1.401382 9.328825 27 C 8.101021 3.766786 9.714266 1.400870 7.981214 28 C 10.095389 4.404271 12.175061 2.421976 10.203112 29 C 9.281908 4.948099 10.949105 2.422059 8.982757 30 C 10.213264 5.202947 12.118635 2.791745 10.045029 31 C 11.475659 6.616681 13.395651 4.229675 11.164054 32 H 4.769716 4.230425 4.838890 5.697233 5.924834 33 H 3.245644 3.817529 6.102004 4.693226 3.888716 34 H 2.642697 4.445452 5.187967 5.972804 4.134718 35 H 6.321411 4.870224 5.693628 4.863820 6.510956 36 H 5.984426 5.798424 4.302200 6.375516 6.461839 37 H 6.875104 4.677658 5.930529 5.330762 7.535816 38 H 3.770813 5.622435 5.056706 5.623465 3.250881 39 H 4.680283 7.217232 3.372224 7.354268 4.237635 40 H 4.581669 8.524812 2.163075 9.987057 5.829755 41 H 5.641619 9.388895 2.141564 9.781139 5.299683 42 H 1.081185 6.862509 4.882307 8.274405 3.152496 43 H 7.558041 1.079927 9.796972 2.941669 8.488664 44 H 3.135930 8.551857 5.751157 8.775376 1.080509 45 H 9.163437 2.726822 11.317342 2.162017 9.695202 46 H 7.455706 4.031216 8.803503 2.146726 7.219513 47 H 10.969794 5.068020 13.169681 3.406306 11.139844 48 H 9.611134 5.890353 11.100868 3.406728 9.087011 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437930 32 H 6.805457 6.152696 8.075673 7.531717 8.391819 33 H 5.793288 4.972599 6.892844 6.216959 7.073888 34 H 7.003618 6.440530 8.236066 7.761838 8.569042 35 H 6.184201 4.662914 7.124697 5.846290 6.978743 36 H 7.651204 6.349779 8.708939 7.585365 8.679124 37 H 6.461368 5.534704 7.555039 6.775459 7.690727 38 H 6.962358 5.267797 7.825257 6.357824 7.561282 39 H 8.745072 6.945649 9.631588 8.025276 9.311020 40 H 11.157976 10.231092 12.393769 11.563077 12.578286 41 H 11.162405 9.422340 12.094483 10.502129 11.793605 42 H 9.288465 8.601620 10.444493 9.837184 10.692663 43 H 2.915988 4.304268 4.246656 5.302420 5.276810 44 H 9.947529 8.449200 10.721010 9.341805 10.442999 45 H 1.084498 3.404068 2.133931 3.875384 3.386120 46 H 3.394515 1.083538 3.874845 2.148382 3.394273 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150572 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801045 0.000000 33 H 8.399543 3.328950 0.000000 34 H 9.947748 2.561962 1.782522 0.000000 35 H 8.227326 3.061646 4.270096 4.699875 0.000000 36 H 9.963720 2.502277 4.748155 4.521664 1.777465 37 H 9.003331 2.488039 4.909274 4.831443 1.774748 38 H 8.741794 4.038729 2.568325 3.507205 3.450932 39 H 10.468013 4.301435 4.513826 4.670694 3.444676 40 H 13.943324 4.520773 6.127507 4.696194 6.453163 41 H 12.943805 5.786126 6.577156 6.217233 5.484388 42 H 12.001746 4.678423 3.636333 2.534591 6.707261 43 H 6.618858 5.166484 4.632394 5.207292 5.932823 44 H 11.473926 6.864977 4.778357 5.186517 7.124881 45 H 4.587331 6.825692 5.997569 7.007526 6.639586 46 H 4.600625 5.592898 4.469161 5.940723 3.822593 47 H 2.674410 8.950977 7.787444 9.076070 8.139397 48 H 2.673186 8.068186 6.702697 8.301743 6.074683 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964113 4.801382 0.000000 39 H 3.096260 4.633107 2.389499 0.000000 40 H 4.974739 6.200485 5.988225 4.955803 0.000000 41 H 4.460763 6.230375 4.724362 2.501724 4.297704 42 H 6.205068 6.991447 4.582145 5.346118 4.212858 43 H 6.842647 5.654765 6.600778 8.272192 9.365778 44 H 7.148663 8.296920 3.767898 4.598434 6.605074 45 H 7.950858 6.661058 7.482319 9.248865 11.196938 46 H 5.533823 4.945500 4.346600 5.923808 9.469167 47 H 9.689167 8.460521 8.859481 10.691173 13.301584 48 H 7.840925 7.199229 6.450404 8.003917 11.903126 41 42 43 44 45 41 H 0.000000 42 H 6.127751 0.000000 43 H 10.431292 7.513803 0.000000 44 H 5.502453 4.168940 9.341255 0.000000 45 H 11.600568 9.311200 2.266911 10.393214 0.000000 46 H 8.400491 8.023642 4.774173 7.655869 4.295453 47 H 13.147603 11.272110 4.702558 11.668249 2.461198 48 H 10.446498 10.256896 6.322301 9.331570 4.959527 46 47 48 46 H 0.000000 47 H 4.958926 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617347 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306576925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2399 959. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000755 -0.000002870 -0.000001895 2 9 0.000000612 -0.000002435 -0.000000087 3 9 -0.000000324 0.000001270 0.000000651 4 8 -0.000000184 0.000001392 0.000000642 5 7 0.000000285 -0.000001120 0.000003140 6 7 0.000000332 0.000000101 -0.000001538 7 7 -0.000000147 0.000000780 0.000004412 8 7 0.000000188 -0.000000822 0.000005674 9 7 -0.000000543 0.000002766 -0.000001105 10 6 -0.000000184 0.000000056 0.000000191 11 6 0.000000236 -0.000000387 -0.000001634 12 6 0.000000190 -0.000001577 0.000001528 13 6 -0.000000018 0.000000290 0.000000472 14 6 -0.000000057 0.000001070 -0.000002681 15 6 0.000000159 -0.000001431 -0.000001628 16 6 0.000000131 -0.000000851 0.000000088 17 6 -0.000000434 0.000001893 0.000000649 18 6 0.000000709 -0.000001007 -0.000001539 19 6 0.000000067 -0.000000620 0.000000231 20 6 -0.000000542 0.000002263 0.000000753 21 6 -0.000000196 -0.000002198 0.000003614 22 6 0.000000650 -0.000002957 -0.000002335 23 6 -0.000000196 0.000000998 0.000000657 24 6 0.000000044 -0.000000289 -0.000001600 25 6 -0.000000585 -0.000000567 0.000004696 26 6 0.000000051 -0.000001100 -0.000002135 27 6 -0.000000172 0.000001190 -0.000000836 28 6 0.000000144 -0.000000413 -0.000001662 29 6 -0.000000683 0.000002092 -0.000001160 30 6 -0.000000263 0.000001288 -0.000001297 31 6 -0.000000017 0.000002121 -0.000001470 32 1 0.000000339 -0.000001421 -0.000001831 33 1 0.000000236 -0.000001470 0.000001568 34 1 0.000000488 -0.000002594 0.000001106 35 1 -0.000000269 0.000001995 -0.000002433 36 1 -0.000000159 0.000001474 -0.000002695 37 1 0.000000112 0.000000637 -0.000004026 38 1 -0.000000453 0.000001526 0.000001883 39 1 -0.000000709 0.000002925 0.000000821 40 1 0.000000327 -0.000001601 0.000000095 41 1 -0.000000770 0.000003493 0.000001020 42 1 0.000000444 -0.000003183 0.000003530 43 1 0.000000844 -0.000003798 -0.000002087 44 1 -0.000000612 0.000001085 0.000006292 45 1 0.000000705 -0.000002335 -0.000002439 46 1 -0.000000289 0.000001945 -0.000000806 47 1 0.000000395 -0.000000967 -0.000002178 48 1 -0.000000635 0.000003365 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006292 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000090 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 2.59D-11 DEPred=-2.31D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27952 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.62118351D-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: 0.33425 0.66575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 -0.00000 0.00000 2.71729 A1 1.56117 -0.00000 -0.00000 0.00000 -0.00000 1.56117 A2 1.87575 -0.00000 0.00000 -0.00000 0.00000 1.87576 A3 2.09782 0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 0.00000 1.88191 A21 1.92744 0.00000 -0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 -0.00000 0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 -0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 -0.00000 0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 -0.00000 0.00000 2.20326 A48 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 0.00000 0.00000 -0.00000 0.00000 2.12642 A51 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 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2.07700 0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10044 -0.00000 -0.00000 0.00000 -0.00000 2.10043 A75 2.08681 -0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 0.00000 -0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 -0.00000 0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 -0.00000 0.00000 2.10315 A80 2.09290 0.00000 -0.00000 0.00000 0.00000 2.09290 A81 2.10052 -0.00000 -0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 0.00000 -0.00000 0.00000 -0.00000 -3.13846 D3 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12662 0.00000 0.00000 0.00000 0.00000 3.12663 D5 -2.90049 0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82162 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.700741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550241 2.613106 2 9 0 -3.555631 -0.925020 1.740173 3 9 0 -6.938579 -0.986899 -1.491835 4 8 0 -0.783429 0.307248 -1.221426 5 7 0 -2.204335 2.004703 0.784746 6 7 0 1.569339 -1.036726 0.238609 7 7 0 -1.995093 2.742721 -0.324994 8 7 0 -3.830386 3.466197 0.764815 9 7 0 8.697214 0.779623 -1.731476 10 6 0 -1.506735 -0.179303 -0.116415 11 6 0 -0.867497 -1.537591 0.291262 12 6 0 -1.388205 0.834174 1.047318 13 6 0 -2.976247 -0.397460 -0.489805 14 6 0 -0.783603 -2.491057 -0.903345 15 6 0 0.498878 -1.349184 0.899718 16 6 0 -3.934662 -0.764728 0.452962 17 6 0 -3.420162 -0.237166 -1.803062 18 6 0 2.669319 -0.932473 1.066503 19 6 0 -5.270035 -0.968922 0.152516 20 6 0 -4.751868 -0.433017 -2.158317 21 6 0 -3.307265 2.438496 1.413042 22 6 0 2.416517 -1.173461 2.389560 23 6 0 -5.651672 -0.795631 -1.169298 24 6 0 3.974126 -0.574149 0.479266 25 6 0 -2.993999 3.608048 -0.292453 26 6 0 5.158281 -0.666334 1.223008 27 6 0 4.034610 -0.132211 -0.848691 28 6 0 6.375589 -0.317005 0.660449 29 6 0 5.247457 0.218129 -1.422653 30 6 0 6.421298 0.127391 -0.666611 31 6 0 7.681987 0.488658 -1.256352 32 1 0 -1.519278 -1.969133 1.058050 33 1 0 -0.343953 1.144541 1.132504 34 1 0 -1.719472 0.407382 1.993858 35 1 0 -0.125534 -2.073309 -1.665973 36 1 0 -1.773754 -2.651129 -1.336007 37 1 0 -0.383492 -3.455200 -0.582662 38 1 0 -1.026873 1.241989 -1.341442 39 1 0 -2.694960 0.040051 -2.559039 40 1 0 -5.980307 -1.249755 0.919880 41 1 0 -5.093332 -0.309600 -3.178857 42 1 0 -3.675383 1.985415 2.323079 43 1 0 3.095855 -1.143160 3.228501 44 1 0 -3.115496 4.364823 -1.054051 45 1 0 5.135502 -1.024658 2.246346 46 1 0 3.117814 -0.065010 -1.422296 47 1 0 7.289737 -0.391548 1.238413 48 1 0 5.291156 0.562306 -2.449847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445412 0.000000 3 F 8.741147 4.679107 0.000000 4 O 4.531048 4.239653 6.295539 0.000000 5 N 4.975630 3.364836 6.045293 2.987483 0.000000 6 N 2.561240 5.341581 8.682257 3.077902 4.877414 7 N 5.885775 4.489156 6.301559 2.864132 1.349064 8 N 7.045251 4.506618 5.880765 4.817475 2.186414 9 N 9.345174 12.848750 15.737092 9.506097 11.255042 10 C 3.802564 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114587 6.351436 2.387201 3.818182 12 C 3.569873 2.876204 6.369479 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953175 4.138213 6.363376 2.816326 5.007993 15 C 1.744520 4.162370 7.820905 2.981162 4.309192 16 C 5.225496 1.351396 3.585403 3.725987 3.282356 17 C 6.219732 3.611926 3.610847 2.754460 3.633313 18 C 2.534987 6.261301 9.942825 4.323539 5.697271 19 C 6.536937 2.337041 2.342702 4.862712 4.317485 20 C 7.373944 4.107466 2.352166 4.144185 4.592823 21 C 5.820467 3.388501 5.775646 4.225208 1.341412 22 C 1.715253 6.012485 10.130047 5.046917 5.833389 23 C 7.480771 3.588196 1.340426 4.991879 4.852246 24 C 3.981016 7.642660 11.096970 5.128698 6.702028 25 C 7.009201 4.999571 6.173472 4.079815 2.086778 26 C 4.698378 8.733077 12.401901 6.498233 7.844401 27 C 4.972926 8.058692 11.025199 4.852376 6.794038 28 C 6.073654 10.008227 13.503635 7.428504 8.889368 29 C 6.290333 9.423620 12.245667 6.034900 7.974563 30 C 6.755898 10.316942 13.431641 7.228296 8.946077 31 C 8.189581 11.715874 14.696723 8.467431 10.208028 32 H 2.789334 2.387928 6.069228 3.304451 4.041704 33 H 3.266294 3.868749 7.410755 2.536766 2.078903 34 H 3.217826 2.282790 6.429087 3.350262 2.061184 35 H 4.400572 4.968497 6.901319 2.509482 5.192073 36 H 4.818509 3.951889 5.428570 3.121837 5.134176 37 H 3.891679 4.675451 7.063164 3.837185 5.915727 38 H 5.159586 4.537279 6.319718 0.973349 2.547317 39 H 6.419045 4.489470 4.494647 2.348309 3.909152 40 H 6.954438 2.580191 2.608400 5.832409 4.986754 41 H 8.326221 5.190388 2.590311 4.773605 5.423325 42 H 5.678139 2.970648 5.834095 4.872695 2.128573 43 H 2.451379 6.819456 11.090350 6.079012 6.631214 44 H 7.964999 5.998654 6.591551 4.682997 3.127547 45 H 4.424013 8.706430 12.639575 6.988072 8.073816 46 H 4.904933 7.434763 10.098800 3.924108 6.122093 47 H 6.774503 10.870068 14.500127 8.468479 9.802308 48 H 7.116490 9.901215 12.364637 6.202794 8.290084 6 7 8 9 10 6 N 0.000000 7 N 5.225614 0.000000 8 N 7.050549 2.253753 0.000000 9 N 7.614917 10.961632 13.053349 0.000000 10 C 3.213011 2.969886 4.411983 10.375381 0.000000 11 C 2.488334 4.469040 5.834455 10.047122 1.555562 12 C 3.591844 2.427778 3.601612 10.461374 1.547727 13 C 4.647752 3.294020 4.151081 11.798177 1.531823 14 C 2.992569 5.403206 6.895979 10.063252 2.546839 15 C 1.296372 4.946059 6.476776 8.869482 2.534488 16 C 5.514885 4.082811 4.243684 12.912052 2.561590 17 C 5.450031 3.618734 4.525172 12.160173 2.551339 18 C 1.380664 6.099185 7.854011 6.862615 4.405222 19 C 6.840252 4.972882 4.702954 14.201792 3.854640 20 C 6.787295 4.587614 4.959608 13.510385 3.842477 21 C 6.102272 2.198889 1.322884 12.519879 3.526190 22 C 2.315815 6.493658 7.949215 7.761742 4.760269 23 C 7.360932 5.157844 5.022057 14.446038 4.320756 24 C 2.460670 6.876048 8.792972 5.387730 5.527258 25 C 6.532994 1.321992 1.355537 12.114258 4.072711 26 C 3.739885 8.073954 9.903731 4.831543 6.815694 27 C 2.842170 6.700508 8.798302 4.832249 5.589718 28 C 4.878113 8.966679 10.885101 3.509108 7.921711 29 C 4.226465 7.748093 9.886465 3.508771 6.890814 30 C 5.071105 8.819994 10.876288 2.595985 7.953017 31 C 6.475042 9.979684 12.061741 1.158054 9.283223 32 H 3.328726 4.933638 5.913546 10.941381 2.140798 33 H 3.036060 2.721166 4.204819 9.490956 2.159727 34 H 3.997827 3.302552 3.914442 11.069057 2.200615 35 H 2.752186 5.337380 7.093715 9.272777 2.810001 36 H 4.032614 5.492245 6.787111 11.025771 2.769229 37 H 3.215128 6.409203 7.848728 10.085272 3.494362 38 H 3.798607 2.054949 4.152483 9.742883 1.936758 39 H 5.212535 3.575640 4.906697 11.446111 2.725144 40 H 7.583314 5.776807 5.185210 15.052497 4.715148 41 H 7.523228 5.201950 5.603948 13.909007 4.717967 42 H 6.401989 3.226326 2.155210 13.075722 3.916653 43 H 3.358726 7.324285 8.676909 7.724875 5.770730 44 H 7.266043 2.101914 2.151016 12.363361 4.910841 45 H 4.092514 8.464651 10.136561 5.635982 7.100462 46 H 2.469942 5.935424 8.095084 5.651433 4.806750 47 H 5.842844 9.923505 11.779798 3.488964 8.902726 48 H 4.861751 7.896749 10.097979 3.487766 7.225387 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059715 0.000000 15 C 1.507547 2.889623 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840437 4.494158 17 C 3.548718 3.660777 1.395492 3.583429 4.888812 18 C 3.670999 4.425484 5.880540 4.269913 2.216366 19 C 4.441281 4.372692 2.449614 4.853846 5.829517 20 C 4.723226 4.816234 2.436807 4.643018 6.145020 21 C 4.797929 2.527923 3.431187 6.002917 5.394140 22 C 3.914102 4.506453 6.162372 4.777034 2.434717 23 C 5.056884 5.074131 2.788933 5.161715 6.512796 24 C 4.940130 5.573208 7.019830 5.312452 3.585360 25 C 5.598244 3.473894 4.010406 6.515990 6.180260 26 C 6.159321 6.718546 8.317245 6.569397 4.720258 27 C 5.225442 5.825433 7.025046 5.364916 4.127875 28 C 7.354483 7.858204 9.422653 7.643689 5.971463 29 C 6.588833 7.107198 8.299305 6.631972 5.513517 30 C 7.537654 8.026545 9.413851 7.669610 6.301485 31 C 8.921573 9.364542 10.722442 8.981621 7.721616 32 H 1.094993 2.806390 2.643628 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189934 2.642577 34 H 2.721693 1.089874 2.897557 4.203640 3.033767 35 H 2.160619 4.172499 3.509759 1.090490 2.738068 36 H 2.170086 4.239838 2.690924 1.092345 3.443600 37 H 2.162228 4.697341 4.010085 1.092016 2.722376 38 H 3.227567 2.450112 2.685729 3.766529 3.750318 39 H 3.735344 3.917149 2.133604 3.577865 4.908520 40 H 5.159344 5.044443 3.426075 5.645415 6.479979 41 H 5.604228 5.735569 3.423561 5.339520 6.999166 42 H 4.942072 2.860788 3.752226 6.229848 5.529011 43 H 4.948850 5.364159 7.159071 5.825734 3.494277 44 H 6.457698 4.456991 4.797614 7.243171 7.037811 45 H 6.334149 6.888517 8.583727 6.863430 4.839112 46 H 4.581210 5.216487 6.173950 4.623426 3.728227 47 H 8.291621 8.766161 10.410438 8.612426 6.866407 48 H 7.060613 7.544398 8.550607 6.972617 6.151366 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634541 6.767543 0.000000 19 C 1.383902 2.789585 7.991873 0.000000 20 C 2.756200 1.392122 8.106969 2.428094 0.000000 21 C 3.402356 4.185121 6.870449 4.129393 4.804901 22 C 6.652439 7.247176 1.368380 8.008076 8.521572 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911128 7.745843 1.475048 9.258355 9.117003 25 C 4.534497 4.153219 7.384867 5.130983 4.785578 26 C 9.126021 9.106644 2.508038 10.487482 10.473722 27 C 8.099610 7.516347 2.484433 9.395686 8.888634 28 C 10.322053 10.101089 3.778904 11.674911 11.479512 29 C 9.423123 8.687901 3.763851 10.700836 10.047472 30 C 10.454436 9.913565 4.266655 11.771158 11.286226 31 C 11.808440 11.139274 5.704569 13.109703 12.500551 32 H 2.766009 3.846951 4.314983 3.986050 4.811892 33 H 4.123139 4.470987 3.660348 5.449164 5.722579 34 H 2.941984 4.210034 4.681526 4.229805 5.209823 35 H 4.551014 3.774227 4.071748 5.567088 4.933146 36 H 3.380598 2.959057 5.335422 4.155660 3.803338 37 H 4.574054 4.589825 4.289936 5.531761 5.540667 38 H 3.962580 2.851110 4.918162 5.012431 4.165156 39 H 3.355098 1.083637 6.547201 3.873186 2.148312 40 H 2.153584 3.872220 8.656685 1.082682 3.413417 41 H 3.839240 2.167384 8.869600 3.400585 1.083204 42 H 3.335843 4.693617 7.095653 3.997794 5.204858 43 H 7.568025 8.282267 2.213721 8.915165 9.545097 44 H 5.408735 4.672488 8.125403 5.877642 5.188101 45 H 9.249414 9.498275 2.735431 10.614256 10.840257 46 H 7.331005 6.551318 2.673530 8.582139 7.912589 47 H 11.258035 11.134467 4.655150 12.619842 12.511585 48 H 9.762328 8.771805 4.633909 10.984340 10.096435 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756501 8.826319 0.000000 24 C 7.935151 2.536641 9.768460 0.000000 25 C 2.091578 7.702578 5.217707 8.163400 0.000000 26 C 9.018955 3.022465 11.072260 1.401382 9.328807 27 C 8.101055 3.766789 9.714267 1.400870 7.981246 28 C 10.095387 4.404270 12.175059 2.421976 10.203100 29 C 9.281942 4.948102 10.949106 2.422059 8.982789 30 C 10.213281 5.202949 12.118634 2.791745 10.045039 31 C 11.475678 6.616683 13.395650 4.229676 11.164066 32 H 4.769708 4.230425 4.838891 5.697233 5.924830 33 H 3.245649 3.817527 6.102003 4.693231 3.888717 34 H 2.642699 4.445453 5.187966 5.972810 4.134719 35 H 6.321402 4.870226 5.693624 4.863820 6.510950 36 H 5.984413 5.798424 4.302199 6.375515 6.461834 37 H 6.875096 4.677658 5.930529 5.330758 7.535811 38 H 3.770808 5.622429 5.056708 5.623462 3.250877 39 H 4.680265 7.217232 3.372224 7.354268 4.237622 40 H 4.581654 8.524812 2.163075 9.987058 5.829754 41 H 5.641596 9.388895 2.141564 9.781138 5.299669 42 H 1.081186 6.862518 4.882277 8.274419 3.152496 43 H 7.558049 1.079927 9.796972 2.941671 8.488665 44 H 3.135930 8.551854 5.751153 8.775377 1.080509 45 H 9.163413 2.726817 11.317341 2.162018 9.695167 46 H 7.455758 4.031220 8.803506 2.146726 7.219569 47 H 10.969781 5.068018 13.169679 3.406306 11.139818 48 H 9.611183 5.890357 11.100869 3.406728 9.087062 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437930 32 H 6.805460 6.152692 8.075675 7.531713 8.391819 33 H 5.793275 4.972629 6.892836 6.216987 7.073898 34 H 7.003611 6.440551 8.236062 7.761859 8.569051 35 H 6.184213 4.662897 7.124706 5.846274 6.978740 36 H 7.651214 6.349765 8.708946 7.585351 8.679121 37 H 6.461382 5.534677 7.555048 6.775434 7.690720 38 H 6.962343 5.267811 7.825245 6.357837 7.561282 39 H 8.745070 6.945652 9.631585 8.025277 9.311019 40 H 11.157975 10.231095 12.393768 11.563080 12.578287 41 H 11.162403 9.422339 12.094481 10.502127 11.793602 42 H 9.288463 8.601654 10.444497 9.837219 10.692683 43 H 2.915985 4.304274 4.246655 5.302427 5.276814 44 H 9.947508 8.449231 10.720994 9.341837 10.443007 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150572 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399555 3.328948 0.000000 34 H 9.947758 2.561960 1.782522 0.000000 35 H 8.227323 3.061646 4.270098 4.699875 0.000000 36 H 9.963716 2.502276 4.748156 4.521663 1.777465 37 H 9.003323 2.488040 4.909274 4.831443 1.774748 38 H 8.741795 4.038729 2.568323 3.507205 3.450932 39 H 10.468011 4.301439 4.513825 4.670693 3.444678 40 H 13.943325 4.520771 6.127507 4.696194 6.453158 41 H 12.943802 5.786129 6.577154 6.217232 5.484387 42 H 12.001769 4.678412 3.636340 2.534593 6.707250 43 H 6.618863 5.166483 4.632393 5.207293 5.932825 44 H 11.473936 6.864975 4.778356 5.186518 7.124876 45 H 4.587331 6.825699 5.997540 7.007507 6.639609 46 H 4.600625 5.592891 4.469211 5.940758 3.822558 47 H 2.674411 8.950981 7.787426 9.076058 8.139412 48 H 2.673186 8.068180 6.702737 8.301772 6.074657 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964117 4.801382 0.000000 39 H 3.096268 4.633113 2.389501 0.000000 40 H 4.974733 6.200481 5.988228 4.955803 0.000000 41 H 4.460768 6.230379 4.724364 2.501723 4.297704 42 H 6.205050 6.991436 4.582140 5.346096 4.212833 43 H 6.842646 5.654764 6.600773 8.272192 9.365779 44 H 7.148661 8.296916 3.767895 4.598423 6.605076 45 H 7.950878 6.661089 7.482297 9.248862 11.196936 46 H 5.533796 4.945454 4.346633 5.923814 9.469172 47 H 9.689180 8.460539 8.859463 10.691169 13.301581 48 H 7.840903 7.199192 6.450428 8.003919 11.903130 41 42 43 44 45 41 H 0.000000 42 H 6.127722 0.000000 43 H 10.431292 7.513817 0.000000 44 H 5.502442 4.168940 9.341253 0.000000 45 H 11.600568 9.311182 2.266899 10.393175 0.000000 46 H 8.400492 8.023691 4.774182 7.655925 4.295453 47 H 13.147600 11.272103 4.702555 11.668219 2.461197 48 H 10.446496 10.256943 6.322310 9.331623 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617346 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6310146686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2093. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2093. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2308 2046. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000689 -0.000003180 -0.000001999 2 9 0.000000542 -0.000002423 -0.000000070 3 9 -0.000000250 0.000001282 0.000000683 4 8 -0.000000305 0.000001383 0.000000660 5 7 0.000000122 -0.000001189 0.000003218 6 7 0.000000007 -0.000000234 -0.000001397 7 7 -0.000000346 0.000000263 0.000003828 8 7 0.000000012 -0.000001281 0.000005292 9 7 -0.000000602 0.000002720 -0.000001108 10 6 0.000000079 0.000000013 0.000000230 11 6 0.000000275 -0.000000460 -0.000001481 12 6 0.000000240 -0.000001467 0.000001483 13 6 0.000000006 0.000000375 0.000000387 14 6 -0.000000035 0.000001037 -0.000002717 15 6 0.000000487 -0.000001031 -0.000001793 16 6 0.000000062 -0.000000909 0.000000255 17 6 -0.000000548 0.000001921 0.000000525 18 6 0.000000275 -0.000001117 -0.000001887 19 6 0.000000053 -0.000000601 0.000000210 20 6 -0.000000545 0.000002239 0.000000830 21 6 0.000000031 -0.000001875 0.000003891 22 6 0.000000720 -0.000002754 -0.000001927 23 6 -0.000000231 0.000001007 0.000000525 24 6 0.000000149 -0.000000318 -0.000001593 25 6 -0.000000373 0.000000134 0.000005369 26 6 0.000000420 -0.000001118 -0.000002035 27 6 -0.000000189 0.000001346 -0.000001131 28 6 0.000000160 -0.000000423 -0.000001785 29 6 -0.000000547 0.000002127 -0.000001012 30 6 -0.000000426 0.000001203 -0.000001241 31 6 0.000000080 0.000002221 -0.000001459 32 1 0.000000388 -0.000001426 -0.000001905 33 1 0.000000196 -0.000001439 0.000001586 34 1 0.000000457 -0.000002591 0.000001073 35 1 -0.000000275 0.000002002 -0.000002399 36 1 -0.000000170 0.000001474 -0.000002702 37 1 0.000000098 0.000000666 -0.000004030 38 1 -0.000000472 0.000001544 0.000001898 39 1 -0.000000638 0.000002910 0.000000849 40 1 0.000000337 -0.000001592 0.000000106 41 1 -0.000000767 0.000003477 0.000001046 42 1 0.000000464 -0.000003147 0.000003491 43 1 0.000000946 -0.000003740 -0.000002025 44 1 -0.000000593 0.000001016 0.000006250 45 1 0.000000649 -0.000002418 -0.000002439 46 1 -0.000000343 0.000001977 -0.000000746 47 1 0.000000363 -0.000001015 -0.000002237 48 1 -0.000000654 0.000003412 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000049 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -1.14D-11 DEPred=-4.70D-11 R= 2.42D-01 Trust test= 2.42D-01 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.76356678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66779 0.33221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 0.00000 2.93959 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 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0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00435 -0.00000 -0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 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 0.000010 0.000004 NO Predicted change in Energy=-8.806660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550238 2.613109 2 9 0 -3.555632 -0.925016 1.740175 3 9 0 -6.938578 -0.986902 -1.491836 4 8 0 -0.783428 0.307246 -1.221425 5 7 0 -2.204335 2.004705 0.784743 6 7 0 1.569338 -1.036725 0.238611 7 7 0 -1.995091 2.742721 -0.324997 8 7 0 -3.830387 3.466198 0.764807 9 7 0 8.697213 0.779625 -1.731477 10 6 0 -1.506734 -0.179304 -0.116414 11 6 0 -0.867497 -1.537591 0.291266 12 6 0 -1.388204 0.834176 1.047318 13 6 0 -2.976247 -0.397461 -0.489805 14 6 0 -0.783604 -2.491060 -0.903339 15 6 0 0.498878 -1.349183 0.899720 16 6 0 -3.934662 -0.764727 0.452963 17 6 0 -3.420161 -0.237170 -1.803062 18 6 0 2.669319 -0.932472 1.066504 19 6 0 -5.270035 -0.968921 0.152517 20 6 0 -4.751867 -0.433022 -2.158318 21 6 0 -3.307266 2.438497 1.413036 22 6 0 2.416518 -1.173460 2.389562 23 6 0 -5.651671 -0.795633 -1.169299 24 6 0 3.974126 -0.574148 0.479267 25 6 0 -2.993998 3.608047 -0.292460 26 6 0 5.158283 -0.666352 1.223001 27 6 0 4.034606 -0.132191 -0.848684 28 6 0 6.375591 -0.317023 0.660442 29 6 0 5.247453 0.218150 -1.422646 30 6 0 6.421297 0.127393 -0.666611 31 6 0 7.681986 0.488660 -1.256353 32 1 0 -1.519278 -1.969131 1.058055 33 1 0 -0.343953 1.144542 1.132503 34 1 0 -1.719472 0.407386 1.993858 35 1 0 -0.125536 -2.073314 -1.665969 36 1 0 -1.773755 -2.651132 -1.336000 37 1 0 -0.383493 -3.455202 -0.582654 38 1 0 -1.026872 1.241986 -1.341443 39 1 0 -2.694958 0.040046 -2.559039 40 1 0 -5.980307 -1.249752 0.919880 41 1 0 -5.093330 -0.309607 -3.178858 42 1 0 -3.675385 1.985417 2.323073 43 1 0 3.095857 -1.143157 3.228502 44 1 0 -3.115494 4.364821 -1.054058 45 1 0 5.135506 -1.024693 2.246334 46 1 0 3.117809 -0.064976 -1.422285 47 1 0 7.289742 -0.391580 1.238401 48 1 0 5.291150 0.562342 -2.449835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445414 0.000000 3 F 8.741148 4.679107 0.000000 4 O 4.531048 4.239653 6.295539 0.000000 5 N 4.975632 3.364836 6.045294 2.987483 0.000000 6 N 2.561240 5.341582 8.682256 3.077900 4.877414 7 N 5.885776 4.489156 6.301560 2.864132 1.349064 8 N 7.045254 4.506616 5.880764 4.817474 2.186414 9 N 9.345174 12.848750 15.737090 9.506095 11.255040 10 C 3.802565 2.863737 5.661177 1.407464 2.463457 11 C 2.834408 3.114587 6.351436 2.387201 3.818182 12 C 3.569875 2.876204 6.369480 2.406368 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826786 14 C 3.953174 4.138212 6.363374 2.816326 5.007993 15 C 1.744520 4.162371 7.820904 2.981161 4.309193 16 C 5.225498 1.351396 3.585403 3.725987 3.282356 17 C 6.219733 3.611926 3.610847 2.754460 3.633314 18 C 2.534987 6.261302 9.942824 4.323538 5.697271 19 C 6.536938 2.337042 2.342702 4.862712 4.317485 20 C 7.373945 4.107466 2.352166 4.144185 4.592825 21 C 5.820470 3.388500 5.775644 4.225208 1.341412 22 C 1.715253 6.012487 10.130048 5.046917 5.833391 23 C 7.480772 3.588196 1.340426 4.991879 4.852247 24 C 3.981016 7.642660 11.096969 5.128696 6.702028 25 C 7.009203 4.999570 6.173473 4.079815 2.086778 26 C 4.698378 8.733081 12.401901 6.498234 7.844409 27 C 4.972925 8.058690 11.025196 4.852370 6.794026 28 C 6.073654 10.008230 13.503634 7.428504 8.889375 29 C 6.290333 9.423617 12.245664 6.034894 7.974552 30 C 6.755898 10.316942 13.431639 7.228293 8.946075 31 C 8.189581 11.715874 14.696721 8.467429 10.208026 32 H 2.789334 2.387928 6.069228 3.304451 4.041704 33 H 3.266295 3.868749 7.410755 2.536766 2.078903 34 H 3.217828 2.282790 6.429087 3.350262 2.061184 35 H 4.400572 4.968497 6.901316 2.509483 5.192073 36 H 4.818508 3.951887 5.428567 3.121839 5.134176 37 H 3.891678 4.675451 7.063162 3.837186 5.915727 38 H 5.159587 4.537278 6.319717 0.973349 2.547317 39 H 6.419045 4.489470 4.494647 2.348309 3.909153 40 H 6.954440 2.580191 2.608400 5.832409 4.986755 41 H 8.326222 5.190388 2.590311 4.773605 5.423326 42 H 5.678142 2.970645 5.834093 4.872694 2.128573 43 H 2.451379 6.819459 11.090352 6.079011 6.631216 44 H 7.965001 5.998653 6.591552 4.682997 3.127547 45 H 4.424014 8.706435 12.639575 6.988075 8.073832 46 H 4.904932 7.434758 10.098797 3.924097 6.122071 47 H 6.774503 10.870072 14.500127 8.468481 9.802320 48 H 7.116489 9.901210 12.364633 6.202786 8.290066 6 7 8 9 10 6 N 0.000000 7 N 5.225613 0.000000 8 N 7.050548 2.253753 0.000000 9 N 7.614918 10.961629 13.053347 0.000000 10 C 3.213010 2.969887 4.411982 10.375380 0.000000 11 C 2.488334 4.469041 5.834454 10.047122 1.555562 12 C 3.591843 2.427778 3.601612 10.461373 1.547727 13 C 4.647751 3.294021 4.151080 11.798175 1.531823 14 C 2.992570 5.403207 6.895978 10.063254 2.546839 15 C 1.296372 4.946059 6.476776 8.869482 2.534488 16 C 5.514885 4.082812 4.243682 12.912052 2.561590 17 C 5.450029 3.618736 4.525171 12.160170 2.551340 18 C 1.380664 6.099184 7.854011 6.862615 4.405222 19 C 6.840251 4.972883 4.702952 14.201791 3.854640 20 C 6.787294 4.587616 4.959606 13.510383 3.842477 21 C 6.102271 2.198889 1.322884 12.519878 3.526189 22 C 2.315815 6.493658 7.949218 7.761742 4.760269 23 C 7.360931 5.157846 5.022056 14.446036 4.320756 24 C 2.460670 6.876047 8.792972 5.387730 5.527257 25 C 6.532992 1.321992 1.355537 12.114254 4.072711 26 C 3.739884 8.073961 9.903742 4.831544 6.815696 27 C 2.842172 6.700494 8.798288 4.832249 5.589714 28 C 4.878112 8.966685 10.885110 3.509108 7.921712 29 C 4.226466 7.748080 9.886452 3.508771 6.890809 30 C 5.071105 8.819991 10.876286 2.595985 7.953016 31 C 6.475043 9.979681 12.061739 1.158054 9.283222 32 H 3.328726 4.933638 5.913545 10.941382 2.140798 33 H 3.036059 2.721166 4.204820 9.490955 2.159727 34 H 3.997827 3.302552 3.914442 11.069057 2.200615 35 H 2.752187 5.337381 7.093714 9.272780 2.810001 36 H 4.032615 5.492246 6.787109 11.025773 2.769229 37 H 3.215129 6.409204 7.848726 10.085275 3.494362 38 H 3.798605 2.054950 4.152482 9.742881 1.936758 39 H 5.212533 3.575642 4.906697 11.446108 2.725144 40 H 7.583314 5.776808 5.185208 15.052497 4.715148 41 H 7.523226 5.201953 5.603947 13.909004 4.717967 42 H 6.401988 3.226326 2.155210 13.075722 3.916652 43 H 3.358726 7.324286 8.676912 7.724874 5.770730 44 H 7.266041 2.101914 2.151016 12.363356 4.910841 45 H 4.092512 8.464666 10.136580 5.635982 7.100466 46 H 2.469945 5.935398 8.095059 5.651434 4.806742 47 H 5.842843 9.923517 11.779813 3.488964 8.902728 48 H 4.861753 7.896727 10.097957 3.487767 7.225381 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059714 0.000000 15 C 1.507546 2.889623 3.861742 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840436 4.494159 17 C 3.548718 3.660778 1.395492 3.583428 4.888811 18 C 3.670999 4.425484 5.880540 4.269913 2.216366 19 C 4.441281 4.372692 2.449614 4.853844 5.829518 20 C 4.723226 4.816234 2.436807 4.643016 6.145020 21 C 4.797929 2.527923 3.431186 6.002916 5.394140 22 C 3.914101 4.506454 6.162372 4.777033 2.434717 23 C 5.056884 5.074132 2.788933 5.161713 6.512796 24 C 4.940130 5.573208 7.019829 5.312452 3.585360 25 C 5.598244 3.473894 4.010406 6.515990 6.180260 26 C 6.159320 6.718553 8.317246 6.569392 4.720257 27 C 5.225443 5.825424 7.025043 5.364923 4.127876 28 C 7.354482 7.858209 9.422654 7.643685 5.971462 29 C 6.588834 7.107190 8.299301 6.631979 5.513518 30 C 7.537654 8.026544 9.413850 7.669611 6.301485 31 C 8.921574 9.364541 10.722440 8.981624 7.721616 32 H 1.094993 2.806390 2.643629 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189934 2.642577 34 H 2.721693 1.089874 2.897557 4.203640 3.033768 35 H 2.160619 4.172499 3.509757 1.090490 2.738068 36 H 2.170086 4.239838 2.690923 1.092345 3.443600 37 H 2.162228 4.697341 4.010084 1.092016 2.722376 38 H 3.227567 2.450112 2.685729 3.766530 3.750318 39 H 3.735344 3.917149 2.133605 3.577864 4.908520 40 H 5.159344 5.044443 3.426075 5.645414 6.479980 41 H 5.604228 5.735569 3.423561 5.339518 6.999165 42 H 4.942071 2.860788 3.752224 6.229846 5.529011 43 H 4.948850 5.364161 7.159072 5.825734 3.494277 44 H 6.457698 4.456991 4.797615 7.243171 7.037811 45 H 6.334146 6.888529 8.583729 6.863420 4.839109 46 H 4.581213 5.216470 6.173943 4.623441 3.728229 47 H 8.291619 8.766170 10.410439 8.612420 6.866406 48 H 7.060616 7.544385 8.550602 6.972629 6.151367 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634542 6.767542 0.000000 19 C 1.383902 2.789585 7.991874 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402354 4.185120 6.870450 4.129391 4.804900 22 C 6.652441 7.247175 1.368380 8.008077 8.521572 23 C 2.362373 2.386038 8.617216 1.386676 1.385386 24 C 7.911128 7.745841 1.475048 9.258355 9.117002 25 C 4.534496 4.153219 7.384867 5.130983 4.785579 26 C 9.126023 9.106644 2.508038 10.487484 10.473721 27 C 8.099607 7.516343 2.484433 9.395684 8.888630 28 C 10.322054 10.101088 3.778904 11.674912 11.479511 29 C 9.423120 8.687897 3.763851 10.700833 10.047469 30 C 10.454436 9.913563 4.266655 11.771157 11.286224 31 C 11.808440 11.139272 5.704569 13.109702 12.500549 32 H 2.766009 3.846952 4.314983 3.986050 4.811893 33 H 4.123139 4.470987 3.660348 5.449164 5.722579 34 H 2.941984 4.210035 4.681527 4.229805 5.209823 35 H 4.551013 3.774225 4.071749 5.567086 4.933143 36 H 3.380597 2.959056 5.335422 4.155657 3.803336 37 H 4.574054 4.589824 4.289936 5.531760 5.540666 38 H 3.962580 2.851110 4.918161 5.012431 4.165156 39 H 3.355098 1.083637 6.547200 3.873186 2.148312 40 H 2.153584 3.872220 8.656685 1.082682 3.413417 41 H 3.839240 2.167384 8.869598 3.400585 1.083204 42 H 3.335840 4.693616 7.095655 3.997792 5.204856 43 H 7.568027 8.282267 2.213721 8.915167 9.545098 44 H 5.408735 4.672489 8.125402 5.877642 5.188102 45 H 9.249417 9.498276 2.735431 10.614258 10.840257 46 H 7.330999 6.551312 2.673530 8.582135 7.912584 47 H 11.258037 11.134467 4.655150 12.619844 12.511584 48 H 9.762324 8.771800 4.633909 10.984336 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838241 0.000000 23 C 4.756500 8.826319 0.000000 24 C 7.935151 2.536641 9.768459 0.000000 25 C 2.091578 7.702579 5.217708 8.163398 0.000000 26 C 9.018965 3.022466 11.072259 1.401382 9.328816 27 C 8.101044 3.766788 9.714264 1.400870 7.981231 28 C 10.095395 4.404270 12.175058 2.421976 10.203107 29 C 9.281931 4.948101 10.949102 2.422059 8.982775 30 C 10.213280 5.202948 12.118632 2.791745 10.045035 31 C 11.475676 6.616683 13.395648 4.229676 11.164063 32 H 4.769706 4.230425 4.838892 5.697233 5.924830 33 H 3.245650 3.817529 6.102003 4.693231 3.888717 34 H 2.642699 4.445455 5.187967 5.972810 4.134719 35 H 6.321401 4.870226 5.693621 4.863822 6.510950 36 H 5.984411 5.798423 4.302197 6.375516 6.461834 37 H 6.875094 4.677657 5.930528 5.330759 7.535811 38 H 3.770808 5.622429 5.056708 5.623460 3.250877 39 H 4.680264 7.217232 3.372224 7.354265 4.237623 40 H 4.581652 8.524814 2.163075 9.987058 5.829754 41 H 5.641595 9.388895 2.141564 9.781135 5.299670 42 H 1.081186 6.862522 4.882275 8.274420 3.152496 43 H 7.558052 1.079927 9.796973 2.941670 8.488666 44 H 3.135929 8.551855 5.751154 8.775375 1.080509 45 H 9.163431 2.726819 11.317341 2.162018 9.695184 46 H 7.455736 4.031218 8.803501 2.146726 7.219542 47 H 10.969795 5.068019 13.169679 3.406306 11.139832 48 H 9.611165 5.890355 11.100865 3.406729 9.087038 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791012 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805459 6.152693 8.075674 7.531714 8.391819 33 H 5.793283 4.972618 6.892842 6.216977 7.073896 34 H 7.003617 6.440544 8.236068 7.761853 8.569050 35 H 6.184208 4.662906 7.124703 5.846282 6.978742 36 H 7.651209 6.349772 8.708943 7.585357 8.679123 37 H 6.461374 5.534689 7.555043 6.775445 7.690722 38 H 6.962347 5.267802 7.825248 6.357828 7.561279 39 H 8.745069 6.945647 9.631584 8.025272 9.311016 40 H 11.157976 10.231093 12.393769 11.563077 12.578286 41 H 11.162401 9.422335 12.094478 10.502123 11.793599 42 H 9.288474 8.601644 10.444505 9.837209 10.692683 43 H 2.915987 4.304271 4.246656 5.302424 5.276813 44 H 9.947517 8.449215 10.721001 9.341821 10.443003 45 H 1.084498 3.404067 2.133930 3.875384 3.386120 46 H 3.394514 1.083537 3.874845 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801045 0.000000 33 H 8.399554 3.328947 0.000000 34 H 9.947758 2.561959 1.782522 0.000000 35 H 8.227326 3.061646 4.270099 4.699876 0.000000 36 H 9.963718 2.502276 4.748156 4.521662 1.777465 37 H 9.003325 2.488040 4.909274 4.831443 1.774748 38 H 8.741792 4.038728 2.568323 3.507205 3.450933 39 H 10.468009 4.301440 4.513826 4.670694 3.444676 40 H 13.943325 4.520772 6.127507 4.696195 6.453156 41 H 12.943799 5.786129 6.577155 6.217232 5.484384 42 H 12.001769 4.678410 3.636341 2.534593 6.707249 43 H 6.618862 5.166483 4.632394 5.207296 5.932825 44 H 11.473932 6.864975 4.778356 5.186518 7.124876 45 H 4.587331 6.825696 5.997555 7.007519 6.639599 46 H 4.600626 5.592894 4.469191 5.940744 3.822576 47 H 2.674411 8.950979 7.787437 9.076067 8.139406 48 H 2.673186 8.068183 6.702722 8.301762 6.074670 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964118 4.801383 0.000000 39 H 3.096268 4.633112 2.389501 0.000000 40 H 4.974730 6.200480 5.988227 4.955803 0.000000 41 H 4.460767 6.230378 4.724364 2.501723 4.297704 42 H 6.205047 6.991434 4.582139 5.346095 4.212830 43 H 6.842645 5.654763 6.600773 8.272191 9.365781 44 H 7.148661 8.296916 3.767895 4.598424 6.605076 45 H 7.950869 6.661073 7.482304 9.248862 11.196939 46 H 5.533809 4.945475 4.346615 5.923808 9.469168 47 H 9.689174 8.460529 8.859469 10.691168 13.301583 48 H 7.840914 7.199208 6.450414 8.003914 11.903126 41 42 43 44 45 41 H 0.000000 42 H 6.127720 0.000000 43 H 10.431292 7.513821 0.000000 44 H 5.502444 4.168940 9.341254 0.000000 45 H 11.600566 9.311201 2.266905 10.393193 0.000000 46 H 8.400487 8.023671 4.774178 7.655897 4.295453 47 H 13.147599 11.272118 4.702557 11.668233 2.461197 48 H 10.446491 10.256927 6.322306 9.331597 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617346 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6310677720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000824 -0.000003192 -0.000002007 2 9 0.000000496 -0.000002420 -0.000000156 3 9 -0.000000358 0.000001274 0.000000649 4 8 -0.000000347 0.000001440 0.000000671 5 7 0.000000025 -0.000001118 0.000003043 6 7 0.000000326 -0.000000162 -0.000001619 7 7 -0.000000255 0.000000206 0.000004063 8 7 -0.000000125 -0.000001211 0.000005320 9 7 -0.000000489 0.000002753 -0.000001160 10 6 -0.000000081 0.000000004 0.000000291 11 6 0.000000118 -0.000000396 -0.000001620 12 6 0.000000183 -0.000001355 0.000001478 13 6 -0.000000181 0.000000320 0.000000345 14 6 -0.000000053 0.000000984 -0.000002751 15 6 0.000000156 -0.000001121 -0.000001541 16 6 0.000000239 -0.000000856 0.000000122 17 6 -0.000000360 0.000001923 0.000000799 18 6 0.000000442 -0.000001113 -0.000001583 19 6 0.000000151 -0.000000606 0.000000288 20 6 -0.000000522 0.000002266 0.000000752 21 6 0.000000265 -0.000002065 0.000003936 22 6 0.000000712 -0.000002738 -0.000002032 23 6 -0.000000230 0.000000981 0.000000602 24 6 0.000000185 -0.000000324 -0.000001606 25 6 -0.000000321 0.000000059 0.000005275 26 6 0.000000206 -0.000001098 -0.000002094 27 6 -0.000000216 0.000001256 -0.000000968 28 6 0.000000144 -0.000000368 -0.000001791 29 6 -0.000000423 0.000002082 -0.000001004 30 6 -0.000000117 0.000001309 -0.000001448 31 6 -0.000000391 0.000002081 -0.000001238 32 1 0.000000428 -0.000001433 -0.000001899 33 1 0.000000202 -0.000001430 0.000001603 34 1 0.000000476 -0.000002591 0.000001028 35 1 -0.000000262 0.000002017 -0.000002401 36 1 -0.000000129 0.000001485 -0.000002678 37 1 0.000000113 0.000000656 -0.000004022 38 1 -0.000000424 0.000001542 0.000001878 39 1 -0.000000663 0.000002911 0.000000846 40 1 0.000000322 -0.000001602 0.000000101 41 1 -0.000000800 0.000003491 0.000001003 42 1 0.000000415 -0.000003139 0.000003468 43 1 0.000000865 -0.000003743 -0.000002126 44 1 -0.000000607 0.000001050 0.000006229 45 1 0.000000669 -0.000002341 -0.000002457 46 1 -0.000000330 0.000001935 -0.000000795 47 1 0.000000371 -0.000000957 -0.000002216 48 1 -0.000000648 0.000003353 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000045 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -2.86D-11 DEPred=-8.81D-12 R= 3.25D+00 Trust test= 3.25D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.87234783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87575 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 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2.10960 A59 2.25230 -0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 -0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 0.00000 0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 0.00000 0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00611 -0.00000 0.00000 0.00000 0.00000 -0.00611 D4 3.12663 -0.00000 0.00000 0.00001 0.00001 3.12663 D5 -2.90048 0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82162 -0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30042 -0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02897 -0.00000 0.00000 -0.00001 -0.00001 3.02896 D9 0.01399 -0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01982 -0.00000 0.00000 -0.00001 -0.00001 -1.01983 D11 1.05758 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0.00000 0.00000 0.00000 3.13960 D30 -0.92924 -0.00000 0.00000 -0.00000 -0.00000 -0.92924 D31 1.22419 0.00000 0.00000 -0.00000 -0.00000 1.22419 D32 -3.00950 -0.00000 0.00000 -0.00000 -0.00000 -3.00950 D33 -2.99532 -0.00000 0.00000 -0.00000 -0.00000 -2.99533 D34 -0.84189 -0.00000 0.00000 -0.00000 -0.00000 -0.84189 D35 1.20760 -0.00000 0.00000 -0.00000 -0.00000 1.20760 D36 1.16470 -0.00000 0.00000 -0.00000 -0.00000 1.16470 D37 -2.96505 0.00000 0.00000 -0.00000 -0.00000 -2.96505 D38 -0.91555 -0.00000 0.00000 -0.00000 -0.00000 -0.91556 D39 1.29046 0.00000 0.00000 -0.00000 -0.00000 1.29046 D40 -0.78996 -0.00000 0.00000 -0.00000 -0.00000 -0.78996 D41 -2.90126 -0.00000 0.00000 -0.00000 -0.00000 -2.90126 D42 -2.94496 0.00000 0.00000 -0.00000 -0.00000 -2.94496 D43 1.25780 -0.00000 0.00000 -0.00000 -0.00000 1.25780 D44 -0.85350 0.00000 0.00000 -0.00000 -0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 -0.00000 -0.00000 -0.83213 D46 -2.91256 -0.00000 0.00000 -0.00000 -0.00000 -2.91256 D47 1.25933 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-2.25653 -0.00000 0.00000 -0.00001 -0.00001 -2.25653 D66 0.88163 -0.00000 0.00000 -0.00000 -0.00000 0.88163 D67 -0.17297 -0.00000 0.00000 -0.00001 -0.00001 -0.17297 D68 2.96519 -0.00000 0.00000 -0.00000 -0.00000 2.96519 D69 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D71 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13515 D72 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D73 3.14050 0.00000 0.00000 0.00000 0.00000 3.14051 D74 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D77 3.13594 -0.00000 0.00000 -0.00000 -0.00000 3.13594 D78 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13698 -0.00000 0.00000 0.00000 0.00000 -3.13698 D81 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00699 0.00000 0.00000 0.00000 0.00000 -0.00699 D85 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00515 D86 -3.12666 -0.00000 0.00000 -0.00001 -0.00001 -3.12667 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95720 -0.00000 0.00000 -0.00008 -0.00008 -2.95728 D90 0.18446 -0.00000 0.00000 -0.00008 -0.00008 0.18438 D91 0.19252 -0.00000 0.00000 -0.00008 -0.00008 0.19244 D92 -2.94900 -0.00000 0.00000 -0.00008 -0.00008 -2.94909 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 0.00000 -0.00001 -0.00001 0.02103 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12062 -0.00000 0.00000 -0.00001 -0.00001 -3.12063 D105 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 -0.00000 0.00000 0.00001 0.00001 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.189019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550244 2.613101 2 9 0 -3.555630 -0.925039 1.740166 3 9 0 -6.938577 -0.986889 -1.491845 4 8 0 -0.783427 0.307263 -1.221417 5 7 0 -2.204339 2.004700 0.784765 6 7 0 1.569340 -1.036723 0.238606 7 7 0 -1.995089 2.742732 -0.324964 8 7 0 -3.830401 3.466183 0.764830 9 7 0 8.697219 0.779604 -1.731485 10 6 0 -1.506735 -0.179298 -0.116411 11 6 0 -0.867496 -1.537588 0.291257 12 6 0 -1.388208 0.834170 1.047330 13 6 0 -2.976246 -0.397455 -0.489806 14 6 0 -0.783601 -2.491047 -0.903357 15 6 0 0.498879 -1.349183 0.899713 16 6 0 -3.934661 -0.764734 0.452957 17 6 0 -3.420161 -0.237146 -1.803061 18 6 0 2.669320 -0.932472 1.066501 19 6 0 -5.270034 -0.968927 0.152508 20 6 0 -4.751867 -0.432996 -2.158319 21 6 0 -3.307281 2.438478 1.413051 22 6 0 2.416517 -1.173466 2.389557 23 6 0 -5.651670 -0.795622 -1.169305 24 6 0 3.974128 -0.574149 0.479264 25 6 0 -2.994004 3.608048 -0.292429 26 6 0 5.158274 -0.666269 1.223026 27 6 0 4.034621 -0.132281 -0.848716 28 6 0 6.375583 -0.316945 0.660465 29 6 0 5.247469 0.218053 -1.422680 30 6 0 6.421302 0.127380 -0.666618 31 6 0 7.681991 0.488643 -1.256361 32 1 0 -1.519276 -1.969135 1.058042 33 1 0 -0.343957 1.144537 1.132520 34 1 0 -1.719477 0.407370 1.993865 35 1 0 -0.125534 -2.073293 -1.665983 36 1 0 -1.773752 -2.651117 -1.336018 37 1 0 -0.383488 -3.455191 -0.582680 38 1 0 -1.026870 1.242005 -1.341425 39 1 0 -2.694959 0.040081 -2.559035 40 1 0 -5.980305 -1.249770 0.919868 41 1 0 -5.093330 -0.309568 -3.178858 42 1 0 -3.675406 1.985385 2.323080 43 1 0 3.095855 -1.143173 3.228499 44 1 0 -3.115498 4.364831 -1.054020 45 1 0 5.135489 -1.024534 2.246385 46 1 0 3.117833 -0.065130 -1.422338 47 1 0 7.289724 -0.391436 1.238447 48 1 0 5.291175 0.562176 -2.449892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445409 0.000000 3 F 8.741148 4.679107 0.000000 4 O 4.531043 4.239653 6.295540 0.000000 5 N 4.975624 3.364841 6.045293 2.987483 0.000000 6 N 2.561240 5.341580 8.682257 3.077902 4.877417 7 N 5.885766 4.489165 6.301567 2.864134 1.349064 8 N 7.045247 4.506619 5.880748 4.817469 2.186414 9 N 9.345176 12.848755 15.737091 9.506100 11.255059 10 C 3.802561 2.863736 5.661177 1.407464 2.463457 11 C 2.834408 3.114582 6.351436 2.387201 3.818182 12 C 3.569867 2.876206 6.369478 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826786 14 C 3.953177 4.138205 6.363374 2.816327 5.007993 15 C 1.744520 4.162368 7.820905 2.981160 4.309192 16 C 5.225495 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611926 3.610848 2.754461 3.633310 18 C 2.534987 6.261301 9.942825 4.323537 5.697273 19 C 6.536936 2.337042 2.342702 4.862712 4.317487 20 C 7.373945 4.107466 2.352166 4.144186 4.592821 21 C 5.820464 3.388500 5.775627 4.225203 1.341412 22 C 1.715252 6.012484 10.130048 5.046913 5.833388 23 C 7.480771 3.588196 1.340427 4.991880 4.852246 24 C 3.981017 7.642661 11.096970 5.128697 6.702034 25 C 7.009194 4.999575 6.173467 4.079811 2.086778 26 C 4.698377 8.733071 12.401900 6.498222 7.844376 27 C 4.972928 8.058703 11.025200 4.852391 6.794084 28 C 6.073654 10.008223 13.503633 7.428495 8.889350 29 C 6.290336 9.423631 12.245667 6.034912 7.974608 30 C 6.755900 10.316946 13.431640 7.228297 8.946090 31 C 8.189583 11.715878 14.696722 8.467433 10.208043 32 H 2.789334 2.387922 6.069230 3.304451 4.041703 33 H 3.266285 3.868750 7.410754 2.536767 2.078903 34 H 3.217822 2.282791 6.429085 3.350262 2.061184 35 H 4.400575 4.968491 6.901315 2.509483 5.192073 36 H 4.818510 3.951879 5.428568 3.121841 5.134176 37 H 3.891683 4.675443 7.063164 3.837186 5.915727 38 H 5.159579 4.537281 6.319721 0.973349 2.547317 39 H 6.419045 4.489470 4.494647 2.348310 3.909147 40 H 6.954437 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590312 4.773606 5.423321 42 H 5.678139 2.970640 5.834067 4.872689 2.128573 43 H 2.451377 6.819456 11.090351 6.079009 6.631214 44 H 7.964991 5.998660 6.591550 4.682994 3.127547 45 H 4.424013 8.706418 12.639575 6.988055 8.073765 46 H 4.904937 7.434782 10.098804 3.924140 6.122174 47 H 6.774502 10.870059 14.500125 8.468464 9.802272 48 H 7.116493 9.901231 12.364638 6.202816 8.290152 6 7 8 9 10 6 N 0.000000 7 N 5.225614 0.000000 8 N 7.050551 2.253753 0.000000 9 N 7.614917 10.961643 13.053373 0.000000 10 C 3.213013 2.969890 4.411977 10.375386 0.000000 11 C 2.488334 4.469042 5.834450 10.047121 1.555562 12 C 3.591847 2.427778 3.601611 10.461388 1.547727 13 C 4.647753 3.294027 4.151071 11.798179 1.531822 14 C 2.992569 5.403210 6.895972 10.063246 2.546839 15 C 1.296372 4.946057 6.476775 8.869482 2.534488 16 C 5.514885 4.082820 4.243678 12.912055 2.561590 17 C 5.450032 3.618739 4.525153 12.160173 2.551340 18 C 1.380664 6.099181 7.854015 6.862616 4.405223 19 C 6.840252 4.972892 4.702944 14.201794 3.854640 20 C 6.787296 4.587620 4.959587 13.510385 3.842477 21 C 6.102276 2.198889 1.322884 12.519903 3.526184 22 C 2.315815 6.493651 7.949217 7.761745 4.760268 23 C 7.360933 5.157853 5.022040 14.446038 4.320756 24 C 2.460670 6.876048 8.792981 5.387731 5.527259 25 C 6.532994 1.321992 1.355537 12.114276 4.072707 26 C 3.739889 8.073919 9.903706 4.831544 6.815686 27 C 2.842164 6.700554 8.798355 4.832249 5.589733 28 C 4.878116 8.966652 10.885084 3.509109 7.921705 29 C 4.226460 7.748137 9.886519 3.508772 6.890827 30 C 5.071104 8.820002 10.876307 2.595985 7.953021 31 C 6.475042 9.979694 12.061763 1.158054 9.283227 32 H 3.328726 4.933639 5.913540 10.941380 2.140798 33 H 3.036064 2.721163 4.204822 9.490973 2.159727 34 H 3.997832 3.302552 3.914443 11.069072 2.200615 35 H 2.752187 5.337383 7.093707 9.272771 2.810001 36 H 4.032614 5.492252 6.787100 11.025765 2.769229 37 H 3.215126 6.409206 7.848721 10.085261 3.494362 38 H 3.798605 2.054951 4.152477 9.742888 1.936758 39 H 5.212537 3.575641 4.906678 11.446111 2.725145 40 H 7.583314 5.776818 5.185204 15.052500 4.715148 41 H 7.523229 5.201955 5.603924 13.909005 4.717967 42 H 6.401994 3.226326 2.155210 13.075751 3.916644 43 H 3.358726 7.324279 8.676914 7.724881 5.770729 44 H 7.266042 2.101914 2.151016 12.363377 4.910838 45 H 4.092523 8.464590 10.136505 5.635981 7.100449 46 H 2.469931 5.935511 8.095173 5.651434 4.806777 47 H 5.842848 9.923458 11.779759 3.488964 8.902715 48 H 4.861744 7.896822 10.098062 3.487767 7.225406 11 12 13 14 15 11 C 0.000000 12 C 2.543231 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059713 0.000000 15 C 1.507546 2.889623 3.861742 2.489914 0.000000 16 C 3.167168 3.064996 1.393648 3.840432 4.494158 17 C 3.548721 3.660776 1.395492 3.583432 4.888813 18 C 3.670999 4.425486 5.880541 4.269913 2.216366 19 C 4.441280 4.372692 2.449614 4.853841 5.829517 20 C 4.723228 4.816232 2.436807 4.643020 6.145022 21 C 4.797924 2.527923 3.431175 6.002909 5.394140 22 C 3.914101 4.506452 6.162371 4.777034 2.434717 23 C 5.056884 5.074131 2.788933 5.161714 6.512797 24 C 4.940130 5.573214 7.019831 5.312450 3.585360 25 C 5.598241 3.473894 4.010402 6.515986 6.180257 26 C 6.159326 6.718528 8.317240 6.569414 4.720261 27 C 5.225436 5.825470 7.025055 5.364889 4.127872 28 C 7.354486 7.858192 9.422649 7.643701 5.971465 29 C 6.588827 7.107233 8.299313 6.631947 5.513514 30 C 7.537653 8.026557 9.413853 7.669604 6.301485 31 C 8.921572 9.364555 10.722444 8.981615 7.721616 32 H 1.094993 2.806388 2.643629 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189935 2.642577 34 H 2.721693 1.089874 2.897557 4.203639 3.033769 35 H 2.160619 4.172500 3.509756 1.090490 2.738069 36 H 2.170086 4.239837 2.690922 1.092345 3.443600 37 H 2.162228 4.697341 4.010084 1.092016 2.722376 38 H 3.227567 2.450112 2.685731 3.766531 3.750315 39 H 3.735348 3.917147 2.133605 3.577872 4.908523 40 H 5.159342 5.044443 3.426075 5.645410 6.479978 41 H 5.604231 5.735567 3.423560 5.339524 6.999167 42 H 4.942065 2.860788 3.752209 6.229837 5.529012 43 H 4.948849 5.364159 7.159071 5.825734 3.494276 44 H 6.457696 4.456991 4.797613 7.243169 7.037808 45 H 6.334160 6.888479 8.583719 6.863466 4.839119 46 H 4.581199 5.216551 6.173966 4.623375 3.728221 47 H 8.291627 8.766137 10.410430 8.612449 6.866411 48 H 7.060604 7.544449 8.550619 6.972578 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634542 6.767544 0.000000 19 C 1.383902 2.789585 7.991874 0.000000 20 C 2.756200 1.392123 8.106969 2.428094 0.000000 21 C 3.402346 4.185102 6.870455 4.129380 4.804880 22 C 6.652439 7.247175 1.368380 8.008076 8.521572 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911129 7.745843 1.475048 9.258356 9.117003 25 C 4.534497 4.153208 7.384867 5.130982 4.785568 26 C 9.126017 9.106641 2.508039 10.487479 10.473720 27 C 8.099618 7.516352 2.484433 9.395692 8.888637 28 C 10.322049 10.101085 3.778904 11.674908 11.479509 29 C 9.423131 8.687905 3.763852 10.700841 10.047474 30 C 10.454439 9.913565 4.266656 11.771159 11.286226 31 C 11.808443 11.139274 5.704570 13.109705 12.500550 32 H 2.766007 3.846955 4.314983 3.986049 4.811896 33 H 4.123140 4.470986 3.660351 5.449164 5.722578 34 H 2.941984 4.210033 4.681531 4.229804 5.209821 35 H 4.551009 3.774227 4.071750 5.567082 4.933145 36 H 3.380592 2.959062 5.335423 4.155654 3.803341 37 H 4.574050 4.589829 4.289935 5.531757 5.540671 38 H 3.962583 2.851112 4.918158 5.012434 4.165158 39 H 3.355098 1.083637 6.547202 3.873186 2.148312 40 H 2.153584 3.872220 8.656685 1.082682 3.413417 41 H 3.839240 2.167384 8.869601 3.400585 1.083204 42 H 3.335825 4.693595 7.095663 3.997772 5.204831 43 H 7.568025 8.282267 2.213722 8.915165 9.545098 44 H 5.408738 4.672480 8.125401 5.877645 5.188094 45 H 9.249406 9.498271 2.735433 10.614251 10.840256 46 H 7.331020 6.551328 2.673530 8.582150 7.912595 47 H 11.258027 11.134461 4.655150 12.619837 12.511581 48 H 9.762340 8.771812 4.633909 10.984348 10.096438 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756483 8.826319 0.000000 24 C 7.935162 2.536642 9.768461 0.000000 25 C 2.091578 7.702575 5.217702 8.163404 0.000000 26 C 9.018935 3.022462 11.072257 1.401382 9.328775 27 C 8.101106 3.766794 9.714270 1.400870 7.981297 28 C 10.095374 4.404269 12.175056 2.421977 10.203075 29 C 9.281993 4.948107 10.949108 2.422059 8.982840 30 C 10.213301 5.202951 12.118634 2.791746 10.045052 31 C 11.475701 6.616686 13.395650 4.229677 11.164082 32 H 4.769701 4.230424 4.838893 5.697233 5.924827 33 H 3.245653 3.817525 6.102003 4.693239 3.888717 34 H 2.642700 4.445454 5.187965 5.972817 4.134719 35 H 6.321395 4.870228 5.693620 4.863820 6.510945 36 H 5.984402 5.798424 4.302197 6.375514 6.461830 37 H 6.875088 4.677659 5.930529 5.330754 7.535807 38 H 3.770804 5.622423 5.056711 5.623460 3.250873 39 H 4.680247 7.217232 3.372224 7.354268 4.237608 40 H 4.581644 8.524813 2.163075 9.987059 5.829756 41 H 5.641573 9.388896 2.141564 9.781138 5.299656 42 H 1.081186 6.862527 4.882251 8.274433 3.152496 43 H 7.558057 1.079927 9.796972 2.941674 8.488664 44 H 3.135929 8.551849 5.751151 8.775379 1.080509 45 H 9.163365 2.726810 11.317338 2.162018 9.695105 46 H 7.455841 4.031227 8.803512 2.146726 7.219660 47 H 10.969750 5.068015 13.169675 3.406306 11.139773 48 H 9.611258 5.890363 11.100873 3.406729 9.087144 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805466 6.152685 8.075679 7.531707 8.391818 33 H 5.793251 4.972677 6.892821 6.217030 7.073912 34 H 7.003597 6.440586 8.236054 7.761892 8.569064 35 H 6.184232 4.662869 7.124720 5.846248 6.978736 36 H 7.651231 6.349741 8.708959 7.585327 8.679116 37 H 6.461408 5.534636 7.555066 6.775396 7.690710 38 H 6.962322 5.267838 7.825228 6.357861 7.561284 39 H 8.745067 6.945657 9.631582 8.025281 9.311019 40 H 11.157972 10.231101 12.393765 11.563085 12.578288 41 H 11.162401 9.422340 12.094478 10.502126 11.793601 42 H 9.288450 8.601705 10.444490 9.837270 10.692707 43 H 2.915979 4.304285 4.246653 5.302438 5.276820 44 H 9.947472 8.449282 10.720965 9.341889 10.443017 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399571 3.328945 0.000000 34 H 9.947773 2.561957 1.782522 0.000000 35 H 8.227318 3.061646 4.270100 4.699876 0.000000 36 H 9.963710 2.502275 4.748156 4.521661 1.777465 37 H 9.003311 2.488040 4.909274 4.831442 1.774747 38 H 8.741799 4.038728 2.568322 3.507205 3.450933 39 H 10.468011 4.301444 4.513825 4.670692 3.444682 40 H 13.943328 4.520770 6.127507 4.696194 6.453151 41 H 12.943800 5.786134 6.577153 6.217230 5.484388 42 H 12.001796 4.678402 3.636345 2.534594 6.707240 43 H 6.618869 5.166482 4.632391 5.207296 5.932826 44 H 11.473950 6.864973 4.778356 5.186518 7.124873 45 H 4.587330 6.825711 5.997491 7.007474 6.639645 46 H 4.600625 5.592879 4.469294 5.940814 3.822500 47 H 2.674412 8.950987 7.787396 9.076038 8.139436 48 H 2.673186 8.068171 6.702801 8.301819 6.074615 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801383 0.000000 39 H 3.096278 4.633120 2.389501 0.000000 40 H 4.974724 6.200476 5.988231 4.955803 0.000000 41 H 4.460774 6.230385 4.724366 2.501723 4.297704 42 H 6.205033 6.991426 4.582134 5.346076 4.212812 43 H 6.842645 5.654762 6.600768 8.272192 9.365779 44 H 7.148659 8.296914 3.767892 4.598411 6.605081 45 H 7.950913 6.661142 7.482262 9.248859 11.196931 46 H 5.533750 4.945380 4.346689 5.923824 9.469182 47 H 9.689202 8.460572 8.859436 10.691164 13.301576 48 H 7.840865 7.199133 6.450469 8.003926 11.903138 41 42 43 44 45 41 H 0.000000 42 H 6.127694 0.000000 43 H 10.431293 7.513829 0.000000 44 H 5.502432 4.168940 9.341251 0.000000 45 H 11.600568 9.311142 2.266877 10.393108 0.000000 46 H 8.400494 8.023768 4.774196 7.656018 4.295454 47 H 13.147597 11.272080 4.702548 11.668167 2.461195 48 H 10.446495 10.257015 6.322323 9.331709 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6311259238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000000 -0.000002 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000796 -0.000003419 -0.000001996 2 9 0.000000440 -0.000002425 -0.000000101 3 9 -0.000000259 0.000001289 0.000000678 4 8 -0.000000424 0.000001410 0.000000707 5 7 0.000000058 -0.000001136 0.000003078 6 7 0.000000185 -0.000000383 -0.000001587 7 7 -0.000000710 -0.000000338 0.000003606 8 7 -0.000000606 -0.000001773 0.000004741 9 7 -0.000000428 0.000002714 -0.000001231 10 6 0.000000082 0.000000015 0.000000309 11 6 0.000000163 -0.000000536 -0.000001525 12 6 0.000000180 -0.000001234 0.000001471 13 6 -0.000000079 0.000000384 0.000000305 14 6 -0.000000038 0.000001004 -0.000002767 15 6 0.000000297 -0.000000847 -0.000001649 16 6 0.000000168 -0.000000883 0.000000209 17 6 -0.000000486 0.000001953 0.000000676 18 6 0.000000238 -0.000001229 -0.000001779 19 6 0.000000127 -0.000000608 0.000000294 20 6 -0.000000480 0.000002262 0.000000822 21 6 0.000000555 -0.000001796 0.000004260 22 6 0.000000704 -0.000002530 -0.000001868 23 6 -0.000000298 0.000000975 0.000000492 24 6 0.000000167 -0.000000332 -0.000001630 25 6 0.000000241 0.000000944 0.000005936 26 6 0.000000425 -0.000001119 -0.000001990 27 6 -0.000000230 0.000001348 -0.000001120 28 6 0.000000252 -0.000000337 -0.000001929 29 6 -0.000000368 0.000002105 -0.000000921 30 6 -0.000000144 0.000001227 -0.000001403 31 6 -0.000000481 0.000002161 -0.000001113 32 1 0.000000480 -0.000001435 -0.000001976 33 1 0.000000178 -0.000001427 0.000001607 34 1 0.000000475 -0.000002591 0.000001017 35 1 -0.000000263 0.000002019 -0.000002383 36 1 -0.000000142 0.000001488 -0.000002681 37 1 0.000000108 0.000000676 -0.000004014 38 1 -0.000000448 0.000001539 0.000001902 39 1 -0.000000622 0.000002899 0.000000852 40 1 0.000000324 -0.000001597 0.000000098 41 1 -0.000000798 0.000003475 0.000001037 42 1 0.000000423 -0.000003138 0.000003467 43 1 0.000000939 -0.000003693 -0.000002078 44 1 -0.000000612 0.000000991 0.000006194 45 1 0.000000623 -0.000002406 -0.000002458 46 1 -0.000000368 0.000001952 -0.000000750 47 1 0.000000322 -0.000000988 -0.000002268 48 1 -0.000000664 0.000003370 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000070 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 2.55D-11 DEPred=-3.19D-11 R=-7.99D-01 Trust test=-7.99D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.00567160D-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= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 -0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A3 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 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0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 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0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 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 0.000023 0.000004 NO Predicted change in Energy=-1.712024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550234 2.613108 2 9 0 -3.555637 -0.925031 1.740168 3 9 0 -6.938573 -0.986902 -1.491852 4 8 0 -0.783427 0.307259 -1.221417 5 7 0 -2.204344 2.004703 0.784757 6 7 0 1.569340 -1.036724 0.238609 7 7 0 -1.995098 2.742727 -0.324978 8 7 0 -3.830398 3.466194 0.764827 9 7 0 8.697218 0.779603 -1.731488 10 6 0 -1.506736 -0.179299 -0.116410 11 6 0 -0.867496 -1.537587 0.291264 12 6 0 -1.388212 0.834174 1.047328 13 6 0 -2.976247 -0.397458 -0.489806 14 6 0 -0.783601 -2.491050 -0.903346 15 6 0 0.498880 -1.349179 0.899719 16 6 0 -3.934664 -0.764733 0.452956 17 6 0 -3.420158 -0.237159 -1.803064 18 6 0 2.669321 -0.932469 1.066502 19 6 0 -5.270035 -0.968929 0.152505 20 6 0 -4.751862 -0.433012 -2.158324 21 6 0 -3.307277 2.438491 1.413051 22 6 0 2.416519 -1.173454 2.389560 23 6 0 -5.651668 -0.795633 -1.169310 24 6 0 3.974129 -0.574149 0.479264 25 6 0 -2.994004 3.608053 -0.292435 26 6 0 5.158280 -0.666310 1.223012 27 6 0 4.034615 -0.132240 -0.848703 28 6 0 6.375588 -0.316986 0.660451 29 6 0 5.247462 0.218095 -1.422667 30 6 0 6.421301 0.127380 -0.666618 31 6 0 7.681990 0.488643 -1.256362 32 1 0 -1.519275 -1.969132 1.058051 33 1 0 -0.343961 1.144542 1.132519 34 1 0 -1.719483 0.407377 1.993864 35 1 0 -0.125533 -2.073299 -1.665973 36 1 0 -1.773752 -2.651122 -1.336008 37 1 0 -0.383488 -3.455194 -0.582665 38 1 0 -1.026874 1.241999 -1.341430 39 1 0 -2.694953 0.040064 -2.559037 40 1 0 -5.980308 -1.249768 0.919865 41 1 0 -5.093322 -0.309590 -3.178864 42 1 0 -3.675398 1.985404 2.323084 43 1 0 3.095858 -1.143154 3.228501 44 1 0 -3.115499 4.364832 -1.054030 45 1 0 5.135499 -1.024610 2.246359 46 1 0 3.117822 -0.065057 -1.422314 47 1 0 7.289735 -0.391510 1.238421 48 1 0 5.291164 0.562250 -2.449869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741152 4.679107 0.000000 4 O 4.531043 4.239654 6.295539 0.000000 5 N 4.975628 3.364839 6.045294 2.987483 0.000000 6 N 2.561240 5.341586 8.682256 3.077902 4.877422 7 N 5.885770 4.489159 6.301561 2.864132 1.349064 8 N 7.045250 4.506622 5.880767 4.817475 2.186414 9 N 9.345175 12.848760 15.737088 9.506099 11.255061 10 C 3.802562 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114587 6.351436 2.387201 3.818183 12 C 3.569871 2.876206 6.369479 2.406368 1.450914 13 C 4.990266 2.363643 4.129355 2.416679 2.826787 14 C 3.953177 4.138208 6.363371 2.816328 5.007994 15 C 1.744520 4.162374 7.820906 2.981160 4.309194 16 C 5.225501 1.351396 3.585403 3.725988 3.282358 17 C 6.219732 3.611927 3.610847 2.754460 3.633313 18 C 2.534987 6.261308 9.942825 4.323537 5.697277 19 C 6.536942 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144185 4.592824 21 C 5.820467 3.388505 5.775647 4.225208 1.341412 22 C 1.715253 6.012493 10.130050 5.046912 5.833391 23 C 7.480775 3.588196 1.340426 4.991879 4.852247 24 C 3.981016 7.642667 11.096969 5.128697 6.702039 25 C 7.009197 4.999576 6.173479 4.079817 2.086778 26 C 4.698377 8.733083 12.401901 6.498227 7.844400 27 C 4.972927 8.058703 11.025197 4.852382 6.794066 28 C 6.073654 10.008234 13.503633 7.428500 8.889371 29 C 6.290334 9.423631 12.245663 6.034905 7.974591 30 C 6.755899 10.316951 13.431638 7.228297 8.946093 31 C 8.189582 11.715883 14.696720 8.467433 10.208046 32 H 2.789335 2.387928 6.069232 3.304451 4.041704 33 H 3.266287 3.868750 7.410755 2.536767 2.078903 34 H 3.217828 2.282791 6.429086 3.350262 2.061184 35 H 4.400573 4.968494 6.901311 2.509484 5.192074 36 H 4.818510 3.951881 5.428563 3.121841 5.134176 37 H 3.891682 4.675447 7.063160 3.837187 5.915727 38 H 5.159581 4.537280 6.319717 0.973349 2.547317 39 H 6.419043 4.489470 4.494647 2.348308 3.909151 40 H 6.954445 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423324 42 H 5.678141 2.970651 5.834094 4.872695 2.128573 43 H 2.451379 6.819464 11.090355 6.079006 6.631216 44 H 7.964995 5.998659 6.591559 4.682999 3.127547 45 H 4.424013 8.706434 12.639576 6.988063 8.073804 46 H 4.904935 7.434776 10.098798 3.924121 6.122134 47 H 6.774502 10.870073 14.500126 8.468473 9.802305 48 H 7.116491 9.901227 12.364633 6.202804 8.290122 6 7 8 9 10 6 N 0.000000 7 N 5.225619 0.000000 8 N 7.050556 2.253753 0.000000 9 N 7.614917 10.961649 13.053372 0.000000 10 C 3.213014 2.969888 4.411984 10.375386 0.000000 11 C 2.488334 4.469041 5.834456 10.047121 1.555562 12 C 3.591852 2.427778 3.601612 10.461391 1.547727 13 C 4.647753 3.294022 4.151083 11.798179 1.531823 14 C 2.992567 5.403208 6.895979 10.063246 2.546839 15 C 1.296372 4.946059 6.476778 8.869482 2.534488 16 C 5.514887 4.082814 4.243687 12.912057 2.561590 17 C 5.450029 3.618736 4.525172 12.160169 2.551339 18 C 1.380664 6.099187 7.854017 6.862615 4.405223 19 C 6.840253 4.972885 4.702957 14.201794 3.854640 20 C 6.787293 4.587616 4.959608 13.510380 3.842477 21 C 6.102280 2.198889 1.322884 12.519901 3.526191 22 C 2.315815 6.493655 7.949218 7.761743 4.760268 23 C 7.360932 5.157847 5.022059 14.446035 4.320756 24 C 2.460670 6.876055 8.792983 5.387731 5.527260 25 C 6.532999 1.321992 1.355537 12.114276 4.072713 26 C 3.739886 8.073948 9.903729 4.831544 6.815693 27 C 2.842168 6.700535 8.798331 4.832249 5.589726 28 C 4.878114 8.966678 10.885104 3.509109 7.921711 29 C 4.226463 7.748121 9.886497 3.508771 6.890822 30 C 5.071105 8.820008 10.876307 2.595985 7.953022 31 C 6.475042 9.979700 12.061761 1.158054 9.283228 32 H 3.328726 4.933638 5.913546 10.941381 2.140798 33 H 3.036070 2.721166 4.204819 9.490977 2.159727 34 H 3.997838 3.302551 3.914441 11.069077 2.200615 35 H 2.752184 5.337382 7.093715 9.272771 2.810001 36 H 4.032612 5.492247 6.787110 11.025765 2.769229 37 H 3.215124 6.409205 7.848728 10.085262 3.494362 38 H 3.798608 2.054949 4.152482 9.742890 1.936758 39 H 5.212532 3.575640 4.906696 11.446105 2.725144 40 H 7.583317 5.776811 5.185214 15.052501 4.715148 41 H 7.523225 5.201952 5.603947 13.908999 4.717967 42 H 6.401998 3.226326 2.155210 13.075747 3.916653 43 H 3.358726 7.324282 8.676911 7.724877 5.770729 44 H 7.266047 2.101914 2.151016 12.363378 4.910843 45 H 4.092517 8.464633 10.136546 5.635982 7.100458 46 H 2.469939 5.935466 8.095127 5.651433 4.806763 47 H 5.842845 9.923496 11.779793 3.488965 8.902724 48 H 4.861749 7.896788 10.098022 3.487766 7.225398 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507547 2.889625 3.861742 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840433 4.494161 17 C 3.548719 3.660777 1.395492 3.583427 4.888811 18 C 3.670999 4.425491 5.880541 4.269912 2.216366 19 C 4.441281 4.372692 2.449614 4.853840 5.829519 20 C 4.723227 4.816233 2.436807 4.643015 6.145020 21 C 4.797930 2.527923 3.431188 6.002917 5.394143 22 C 3.914102 4.506455 6.162373 4.777034 2.434717 23 C 5.056884 5.074132 2.788933 5.161711 6.512798 24 C 4.940130 5.573219 7.019831 5.312449 3.585360 25 C 5.598247 3.473894 4.010411 6.515993 6.180261 26 C 6.159323 6.718547 8.317244 6.569401 4.720259 27 C 5.225440 5.825457 7.025050 5.364903 4.127874 28 C 7.354484 7.858208 9.422653 7.643691 5.971463 29 C 6.588831 7.107222 8.299309 6.631959 5.513516 30 C 7.537653 8.026560 9.413853 7.669605 6.301485 31 C 8.921573 9.364558 10.722444 8.981616 7.721616 32 H 1.094993 2.806388 2.643631 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897556 4.203640 3.033773 35 H 2.160619 4.172501 3.509755 1.090490 2.738068 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722376 38 H 3.227567 2.450112 2.685729 3.766531 3.750316 39 H 3.735345 3.917148 2.133604 3.577865 4.908519 40 H 5.159344 5.044443 3.426075 5.645410 6.479982 41 H 5.604229 5.735568 3.423561 5.339518 6.999165 42 H 4.942072 2.860788 3.752226 6.229847 5.529016 43 H 4.948850 5.364161 7.159073 5.825735 3.494277 44 H 6.457700 4.456991 4.797619 7.243175 7.037812 45 H 6.334153 6.888509 8.583725 6.863442 4.839114 46 H 4.581206 5.216521 6.173956 4.623405 3.728225 47 H 8.291623 8.766161 10.410436 8.612432 6.866408 48 H 7.060610 7.544428 8.550612 6.972600 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402358 4.185120 6.870457 4.129395 4.804901 22 C 6.652444 7.247174 1.368380 8.008081 8.521572 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911132 7.745841 1.475048 9.258358 9.117001 25 C 4.534502 4.153223 7.384870 5.130990 4.785584 26 C 9.126024 9.106641 2.508038 10.487484 10.473719 27 C 8.099616 7.516346 2.484433 9.395690 8.888631 28 C 10.322055 10.101085 3.778904 11.674913 11.479508 29 C 9.423129 8.687899 3.763851 10.700839 10.047468 30 C 10.454441 9.913562 4.266655 11.771160 11.286222 31 C 11.808445 11.139271 5.704570 13.109706 12.500546 32 H 2.766011 3.846955 4.314983 3.986053 4.811896 33 H 4.123140 4.470987 3.660356 5.449164 5.722579 34 H 2.941983 4.210033 4.681537 4.229804 5.209822 35 H 4.551009 3.774223 4.071747 5.567082 4.933140 36 H 3.380591 2.959056 5.335421 4.155652 3.803335 37 H 4.574051 4.589824 4.289934 5.531757 5.540666 38 H 3.962580 2.851109 4.918160 5.012431 4.165155 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839241 2.167384 8.869597 3.400585 1.083204 42 H 3.335843 4.693616 7.095664 3.997795 5.204856 43 H 7.568030 8.282266 2.213721 8.915171 9.545098 44 H 5.408741 4.672493 8.125405 5.877649 5.188107 45 H 9.249415 9.498272 2.735432 10.614258 10.840255 46 H 7.331012 6.551318 2.673530 8.582143 7.912587 47 H 11.258036 11.134462 4.655150 12.619843 12.511581 48 H 9.762335 8.771804 4.633909 10.984343 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756502 8.826321 0.000000 24 C 7.935163 2.536641 9.768460 0.000000 25 C 2.091578 7.702576 5.217714 8.163407 0.000000 26 C 9.018955 3.022464 11.072259 1.401382 9.328800 27 C 8.101084 3.766791 9.714266 1.400870 7.981273 28 C 10.095392 4.404269 12.175057 2.421976 10.203097 29 C 9.281972 4.948104 10.949104 2.422059 8.982818 30 C 10.213299 5.202949 12.118632 2.791745 10.045053 31 C 11.475698 6.616684 13.395648 4.229676 11.164082 32 H 4.769708 4.230425 4.838895 5.697233 5.924832 33 H 3.245649 3.817527 6.102003 4.693244 3.888716 34 H 2.642698 4.445460 5.187965 5.972823 4.134719 35 H 6.321403 4.870226 5.693617 4.863817 6.510953 36 H 5.984412 5.798424 4.302193 6.375512 6.461837 37 H 6.875095 4.677659 5.930526 5.330754 7.535814 38 H 3.770808 5.622424 5.056708 5.623463 3.250878 39 H 4.680263 7.217228 3.372224 7.354263 4.237624 40 H 4.581657 8.524819 2.163075 9.987062 5.829761 41 H 5.641595 9.388894 2.141564 9.781133 5.299674 42 H 1.081186 6.862526 4.882277 8.274433 3.152496 43 H 7.558053 1.079927 9.796975 2.941672 8.488662 44 H 3.135929 8.551851 5.751160 8.775383 1.080509 45 H 9.163402 2.726814 11.317341 2.162018 9.695147 46 H 7.455799 4.031223 8.803506 2.146726 7.219612 47 H 10.969779 5.068017 13.169677 3.406306 11.139808 48 H 9.611223 5.890359 11.100867 3.406729 9.087104 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805462 6.152689 8.075676 7.531710 8.391818 33 H 5.793275 4.972660 6.892841 6.217017 7.073916 34 H 7.003616 6.440576 8.236071 7.761884 8.569068 35 H 6.184217 4.662883 7.124708 5.846261 6.978735 36 H 7.651218 6.349753 8.708948 7.585339 8.679116 37 H 6.461388 5.534658 7.555051 6.775415 7.690711 38 H 6.962337 5.267825 7.825241 6.357851 7.561287 39 H 8.745063 6.945648 9.631579 8.025272 9.311013 40 H 11.157978 10.231100 12.393771 11.563084 12.578291 41 H 11.162398 9.422333 12.094474 10.502119 11.793595 42 H 9.288467 8.601684 10.444505 9.837250 10.692704 43 H 2.915982 4.304278 4.246654 5.302430 5.276816 44 H 9.947499 8.449258 10.720989 9.341865 10.443019 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409270 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399575 3.328945 0.000000 34 H 9.947777 2.561957 1.782522 0.000000 35 H 8.227317 3.061646 4.270102 4.699877 0.000000 36 H 9.963710 2.502276 4.748157 4.521660 1.777465 37 H 9.003314 2.488040 4.909276 4.831443 1.774748 38 H 8.741801 4.038728 2.568324 3.507205 3.450934 39 H 10.468005 4.301443 4.513825 4.670692 3.444675 40 H 13.943330 4.520774 6.127508 4.696194 6.453151 41 H 12.943794 5.786134 6.577154 6.217231 5.484382 42 H 12.001792 4.678411 3.636340 2.534593 6.707249 43 H 6.618865 5.166483 4.632391 5.207301 5.932825 44 H 11.473951 6.864977 4.778356 5.186518 7.124880 45 H 4.587331 6.825703 5.997528 7.007505 6.639620 46 H 4.600625 5.592887 4.469256 5.940790 3.822533 47 H 2.674411 8.950983 7.787425 9.076063 8.139418 48 H 2.673186 8.068177 6.702776 8.301802 6.074637 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964120 4.801384 0.000000 39 H 3.096271 4.633114 2.389498 0.000000 40 H 4.974724 6.200476 5.988228 4.955803 0.000000 41 H 4.460767 6.230378 4.724363 2.501723 4.297704 42 H 6.205045 6.991434 4.582139 5.346094 4.212834 43 H 6.842646 5.654765 6.600768 8.272188 9.365787 44 H 7.148665 8.296919 3.767896 4.598426 6.605083 45 H 7.950889 6.661106 7.482284 9.248856 11.196940 46 H 5.533776 4.945423 4.346659 5.923812 9.469177 47 H 9.689186 8.460547 8.859456 10.691162 13.301584 48 H 7.840885 7.199165 6.450449 8.003916 11.903134 41 42 43 44 45 41 H 0.000000 42 H 6.127719 0.000000 43 H 10.431291 7.513825 0.000000 44 H 5.502448 4.168940 9.341249 0.000000 45 H 11.600564 9.311175 2.266891 10.393153 0.000000 46 H 8.400486 8.023730 4.774186 7.655968 4.295454 47 H 13.147594 11.272105 4.702552 11.668205 2.461196 48 H 10.446488 10.256983 6.322314 9.331666 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304843597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000887 -0.000003017 -0.000001941 2 9 0.000000523 -0.000002415 -0.000000208 3 9 -0.000000355 0.000001282 0.000000645 4 8 -0.000000308 0.000001431 0.000000728 5 7 -0.000000007 -0.000001187 0.000003151 6 7 0.000000001 -0.000000090 -0.000001719 7 7 0.000000092 0.000000661 0.000004209 8 7 0.000000303 -0.000000989 0.000005734 9 7 -0.000000461 0.000002791 -0.000001147 10 6 -0.000000161 0.000000009 0.000000215 11 6 0.000000190 -0.000000436 -0.000001591 12 6 0.000000216 -0.000001536 0.000001471 13 6 -0.000000142 0.000000342 0.000000508 14 6 -0.000000050 0.000001073 -0.000002735 15 6 0.000000340 -0.000001205 -0.000001677 16 6 0.000000234 -0.000000843 0.000000126 17 6 -0.000000370 0.000001923 0.000000761 18 6 0.000000397 -0.000001122 -0.000001584 19 6 0.000000168 -0.000000611 0.000000292 20 6 -0.000000510 0.000002292 0.000000734 21 6 -0.000000158 -0.000002125 0.000003745 22 6 0.000000608 -0.000002897 -0.000001873 23 6 -0.000000248 0.000000951 0.000000648 24 6 0.000000204 -0.000000269 -0.000001593 25 6 -0.000000770 -0.000000419 0.000004798 26 6 0.000000381 -0.000001142 -0.000001937 27 6 -0.000000197 0.000001293 -0.000001127 28 6 0.000000223 -0.000000208 -0.000002129 29 6 -0.000000108 0.000002088 -0.000000929 30 6 -0.000000035 0.000001345 -0.000001435 31 6 -0.000000730 0.000001922 -0.000001119 32 1 0.000000387 -0.000001429 -0.000001912 33 1 0.000000221 -0.000001416 0.000001577 34 1 0.000000486 -0.000002586 0.000001045 35 1 -0.000000278 0.000001992 -0.000002404 36 1 -0.000000124 0.000001473 -0.000002673 37 1 0.000000121 0.000000659 -0.000004019 38 1 -0.000000402 0.000001545 0.000001874 39 1 -0.000000688 0.000002904 0.000000811 40 1 0.000000314 -0.000001602 0.000000083 41 1 -0.000000794 0.000003493 0.000001006 42 1 0.000000466 -0.000003153 0.000003428 43 1 0.000000870 -0.000003756 -0.000002107 44 1 -0.000000572 0.000001056 0.000006256 45 1 0.000000632 -0.000002316 -0.000002469 46 1 -0.000000410 0.000001893 -0.000000797 47 1 0.000000309 -0.000000940 -0.000002194 48 1 -0.000000692 0.000003295 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000087 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -4.64D-11 DEPred=-1.71D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.02908031D-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: 0.22195 0.77805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 0.00000 2.56159 R15 2.18841 0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.925062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550236 2.613105 2 9 0 -3.555636 -0.925040 1.740165 3 9 0 -6.938572 -0.986895 -1.491856 4 8 0 -0.783426 0.307266 -1.221412 5 7 0 -2.204345 2.004701 0.784767 6 7 0 1.569341 -1.036723 0.238607 7 7 0 -1.995096 2.742731 -0.324962 8 7 0 -3.830406 3.466185 0.764835 9 7 0 8.697220 0.779595 -1.731492 10 6 0 -1.506735 -0.179297 -0.116408 11 6 0 -0.867495 -1.537586 0.291261 12 6 0 -1.388213 0.834171 1.047334 13 6 0 -2.976246 -0.397455 -0.489806 14 6 0 -0.783600 -2.491045 -0.903353 15 6 0 0.498880 -1.349180 0.899716 16 6 0 -3.934663 -0.764736 0.452954 17 6 0 -3.420157 -0.237148 -1.803063 18 6 0 2.669321 -0.932469 1.066501 19 6 0 -5.270034 -0.968930 0.152501 20 6 0 -4.751861 -0.432999 -2.158325 21 6 0 -3.307285 2.438480 1.413055 22 6 0 2.416519 -1.173457 2.389559 23 6 0 -5.651667 -0.795627 -1.169313 24 6 0 3.974130 -0.574150 0.479262 25 6 0 -2.994008 3.608052 -0.292423 26 6 0 5.158277 -0.666274 1.223023 27 6 0 4.034622 -0.132278 -0.848716 28 6 0 6.375585 -0.316953 0.660460 29 6 0 5.247469 0.218053 -1.422682 30 6 0 6.421303 0.127375 -0.666621 31 6 0 7.681992 0.488636 -1.256366 32 1 0 -1.519275 -1.969134 1.058046 33 1 0 -0.343963 1.144540 1.132527 34 1 0 -1.719484 0.407371 1.993868 35 1 0 -0.125533 -2.073291 -1.665979 36 1 0 -1.773751 -2.651116 -1.336014 37 1 0 -0.383486 -3.455189 -0.582676 38 1 0 -1.026871 1.242007 -1.341421 39 1 0 -2.694953 0.040080 -2.559034 40 1 0 -5.980308 -1.249774 0.919859 41 1 0 -5.093322 -0.309572 -3.178864 42 1 0 -3.675410 1.985387 2.323084 43 1 0 3.095857 -1.143160 3.228500 44 1 0 -3.115501 4.364834 -1.054014 45 1 0 5.135492 -1.024542 2.246380 46 1 0 3.117832 -0.065123 -1.422337 47 1 0 7.289728 -0.391448 1.238440 48 1 0 5.291174 0.562179 -2.449893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445416 0.000000 3 F 8.741152 4.679107 0.000000 4 O 4.531040 4.239654 6.295540 0.000000 5 N 4.975623 3.364841 6.045293 2.987483 0.000000 6 N 2.561240 5.341585 8.682256 3.077901 4.877423 7 N 5.885765 4.489163 6.301564 2.864133 1.349064 8 N 7.045247 4.506620 5.880754 4.817471 2.186414 9 N 9.345176 12.848761 15.737087 9.506100 11.255069 10 C 3.802560 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387201 3.818182 12 C 3.569867 2.876206 6.369479 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138205 6.363371 2.816328 5.007993 15 C 1.744520 4.162373 7.820906 2.981159 4.309194 16 C 5.225499 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611926 3.610847 2.754460 3.633311 18 C 2.534987 6.261307 9.942826 4.323535 5.697278 19 C 6.536941 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144185 4.592821 21 C 5.820465 3.388502 5.775635 4.225205 1.341412 22 C 1.715252 6.012491 10.130050 5.046910 5.833389 23 C 7.480775 3.588196 1.340426 4.991879 4.852246 24 C 3.981017 7.642667 11.096970 5.128696 6.702041 25 C 7.009193 4.999576 6.173473 4.079814 2.086778 26 C 4.698377 8.733079 12.401900 6.498221 7.844385 27 C 4.972928 8.058709 11.025198 4.852390 6.794090 28 C 6.073654 10.008230 13.503632 7.428495 8.889361 29 C 6.290336 9.423636 12.245664 6.034912 7.974614 30 C 6.755900 10.316952 13.431637 7.228297 8.946099 31 C 8.189583 11.715885 14.696719 8.467433 10.208053 32 H 2.789335 2.387925 6.069232 3.304451 4.041703 33 H 3.266282 3.868750 7.410754 2.536767 2.078903 34 H 3.217825 2.282792 6.429085 3.350262 2.061184 35 H 4.400575 4.968491 6.901310 2.509484 5.192074 36 H 4.818511 3.951877 5.428564 3.121843 5.134176 37 H 3.891685 4.675444 7.063161 3.837187 5.915727 38 H 5.159577 4.537280 6.319719 0.973349 2.547317 39 H 6.419043 4.489470 4.494647 2.348309 3.909148 40 H 6.954444 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423321 42 H 5.678140 2.970644 5.834078 4.872691 2.128573 43 H 2.451378 6.819463 11.090354 6.079004 6.631215 44 H 7.964990 5.998660 6.591554 4.682997 3.127547 45 H 4.424012 8.706427 12.639576 6.988054 8.073775 46 H 4.904937 7.434786 10.098800 3.924138 6.122177 47 H 6.774502 10.870067 14.500124 8.468464 9.802284 48 H 7.116493 9.901235 12.364634 6.202815 8.290158 6 7 8 9 10 6 N 0.000000 7 N 5.225620 0.000000 8 N 7.050557 2.253753 0.000000 9 N 7.614917 10.961654 13.053383 0.000000 10 C 3.213014 2.969889 4.411980 10.375388 0.000000 11 C 2.488334 4.469042 5.834453 10.047120 1.555562 12 C 3.591853 2.427778 3.601611 10.461396 1.547727 13 C 4.647753 3.294025 4.151075 11.798179 1.531823 14 C 2.992567 5.403210 6.895974 10.063242 2.546839 15 C 1.296372 4.946058 6.476777 8.869482 2.534488 16 C 5.514887 4.082818 4.243681 12.912058 2.561590 17 C 5.450030 3.618737 4.525160 12.160169 2.551340 18 C 1.380664 6.099186 7.854019 6.862615 4.405223 19 C 6.840253 4.972889 4.702949 14.201794 3.854640 20 C 6.787294 4.587618 4.959594 13.510379 3.842477 21 C 6.102282 2.198889 1.322884 12.519913 3.526187 22 C 2.315815 6.493651 7.949218 7.761745 4.760267 23 C 7.360932 5.157850 5.022047 14.446035 4.320756 24 C 2.460670 6.876055 8.792987 5.387731 5.527261 25 C 6.532999 1.321992 1.355537 12.114285 4.072711 26 C 3.739889 8.073929 9.903715 4.831544 6.815688 27 C 2.842165 6.700559 8.798360 4.832249 5.589734 28 C 4.878115 8.966662 10.885094 3.509109 7.921707 29 C 4.226461 7.748144 9.886526 3.508771 6.890828 30 C 5.071104 8.820011 10.876316 2.595985 7.953023 31 C 6.475042 9.979704 12.061772 1.158054 9.283229 32 H 3.328726 4.933639 5.913543 10.941380 2.140798 33 H 3.036072 2.721164 4.204821 9.490984 2.159727 34 H 3.997839 3.302552 3.914442 11.069083 2.200615 35 H 2.752184 5.337383 7.093710 9.272768 2.810000 36 H 4.032612 5.492250 6.787103 11.025761 2.769229 37 H 3.215123 6.409206 7.848723 10.085256 3.494362 38 H 3.798607 2.054951 4.152479 9.742891 1.936758 39 H 5.212533 3.575640 4.906684 11.446104 2.725144 40 H 7.583316 5.776815 5.185208 15.052502 4.715148 41 H 7.523226 5.201953 5.603932 13.908997 4.717967 42 H 6.402000 3.226326 2.155210 13.075760 3.916648 43 H 3.358726 7.324279 8.676913 7.724880 5.770728 44 H 7.266047 2.101914 2.151016 12.363386 4.910841 45 H 4.092522 8.464600 10.136515 5.635981 7.100451 46 H 2.469932 5.935513 8.095175 5.651433 4.806777 47 H 5.842848 9.923470 11.779771 3.488965 8.902718 48 H 4.861745 7.896827 10.098067 3.487767 7.225408 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507547 2.889625 3.861742 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840431 4.494160 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425491 5.880541 4.269912 2.216366 19 C 4.441281 4.372692 2.449614 4.853839 5.829519 20 C 4.723228 4.816232 2.436807 4.643017 6.145021 21 C 4.797927 2.527923 3.431180 6.002912 5.394143 22 C 3.914101 4.506453 6.162372 4.777035 2.434717 23 C 5.056885 5.074131 2.788933 5.161711 6.512798 24 C 4.940130 5.573221 7.019831 5.312448 3.585361 25 C 5.598244 3.473894 4.010407 6.515990 6.180260 26 C 6.159326 6.718537 8.317241 6.569411 4.720261 27 C 5.225436 5.825476 7.025055 5.364888 4.127872 28 C 7.354486 7.858201 9.422650 7.643698 5.971465 29 C 6.588828 7.107240 8.299313 6.631946 5.513515 30 C 7.537653 8.026565 9.413853 7.669602 6.301485 31 C 8.921572 9.364564 10.722444 8.981612 7.721616 32 H 1.094993 2.806387 2.643631 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897556 4.203639 3.033773 35 H 2.160619 4.172501 3.509754 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722376 38 H 3.227567 2.450112 2.685730 3.766532 3.750315 39 H 3.735347 3.917147 2.133604 3.577869 4.908520 40 H 5.159343 5.044443 3.426075 5.645408 6.479982 41 H 5.604230 5.735567 3.423561 5.339520 6.999166 42 H 4.942068 2.860788 3.752215 6.229840 5.529015 43 H 4.948849 5.364160 7.159072 5.825735 3.494276 44 H 6.457698 4.456991 4.797616 7.243172 7.037810 45 H 6.334159 6.888488 8.583720 6.863461 4.839118 46 H 4.581200 5.216555 6.173965 4.623377 3.728222 47 H 8.291626 8.766146 10.410432 8.612445 6.866410 48 H 7.060605 7.544455 8.550618 6.972578 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402351 4.185109 6.870460 4.129386 4.804888 22 C 6.652443 7.247174 1.368381 8.008080 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911132 7.745841 1.475048 9.258358 9.117001 25 C 4.534500 4.153215 7.384870 5.130986 4.785575 26 C 9.126021 9.106639 2.508039 10.487482 10.473718 27 C 8.099620 7.516349 2.484433 9.395693 8.888632 28 C 10.322053 10.101083 3.778904 11.674911 11.479507 29 C 9.423133 8.687901 3.763852 10.700841 10.047469 30 C 10.454441 9.913562 4.266656 11.771160 11.286222 31 C 11.808446 11.139271 5.704570 13.109706 12.500546 32 H 2.766010 3.846956 4.314983 3.986053 4.811898 33 H 4.123140 4.470986 3.660356 5.449164 5.722578 34 H 2.941984 4.210033 4.681538 4.229804 5.209821 35 H 4.551007 3.774223 4.071748 5.567079 4.933140 36 H 3.380589 2.959059 5.335421 4.155650 3.803338 37 H 4.574049 4.589826 4.289933 5.531756 5.540668 38 H 3.962581 2.851110 4.918158 5.012432 4.165156 39 H 3.355098 1.083637 6.547198 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839241 2.167384 8.869597 3.400585 1.083204 42 H 3.335832 4.693603 7.095668 3.997780 5.204841 43 H 7.568030 8.282266 2.213721 8.915170 9.545098 44 H 5.408740 4.672486 8.125404 5.877647 5.188100 45 H 9.249411 9.498269 2.735433 10.614255 10.840254 46 H 7.331020 6.551324 2.673530 8.582149 7.912590 47 H 11.258032 11.134459 4.655150 12.619840 12.511579 48 H 9.762341 8.771807 4.633909 10.984347 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756490 8.826321 0.000000 24 C 7.935169 2.536642 9.768460 0.000000 25 C 2.091578 7.702574 5.217708 8.163409 0.000000 26 C 9.018944 3.022462 11.072258 1.401382 9.328783 27 C 8.101111 3.766794 9.714268 1.400870 7.981301 28 C 10.095384 4.404269 12.175056 2.421977 10.203084 29 C 9.281999 4.948106 10.949105 2.422059 8.982846 30 C 10.213309 5.202951 12.118632 2.791746 10.045059 31 C 11.475709 6.616686 13.395648 4.229676 11.164091 32 H 4.769703 4.230425 4.838896 5.697233 5.924830 33 H 3.245651 3.817525 6.102003 4.693247 3.888716 34 H 2.642699 4.445459 5.187965 5.972826 4.134719 35 H 6.321398 4.870227 5.693616 4.863817 6.510949 36 H 5.984405 5.798425 4.302193 6.375512 6.461834 37 H 6.875091 4.677660 5.930527 5.330751 7.535811 38 H 3.770805 5.622420 5.056709 5.623462 3.250876 39 H 4.680253 7.217228 3.372224 7.354263 4.237615 40 H 4.581649 8.524818 2.163075 9.987062 5.829759 41 H 5.641582 9.388894 2.141564 9.781133 5.299664 42 H 1.081186 6.862529 4.882260 8.274440 3.152496 43 H 7.558056 1.079927 9.796975 2.941674 8.488662 44 H 3.135929 8.551848 5.751155 8.775384 1.080509 45 H 9.163375 2.726810 11.317340 2.162018 9.695114 46 H 7.455843 4.031227 8.803509 2.146726 7.219661 47 H 10.969761 5.068015 13.169675 3.406306 11.139783 48 H 9.611263 5.890362 11.100869 3.406729 9.087148 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152686 8.075679 7.531707 8.391818 33 H 5.793262 4.972685 6.892832 6.217039 7.073923 34 H 7.003607 6.440593 8.236065 7.761900 8.569074 35 H 6.184228 4.662867 7.124716 5.846247 6.978733 36 H 7.651227 6.349740 8.708955 7.585326 8.679114 37 H 6.461402 5.534635 7.555061 6.775394 7.690706 38 H 6.962325 5.267839 7.825231 6.357864 7.561287 39 H 8.745062 6.945651 9.631577 8.025275 9.311013 40 H 11.157977 10.231103 12.393769 11.563087 12.578291 41 H 11.162397 9.422333 12.094473 10.502119 11.793594 42 H 9.288459 8.601710 10.444500 9.837276 10.692715 43 H 2.915979 4.304283 4.246653 5.302436 5.276819 44 H 9.947480 8.449285 10.720973 9.341894 10.443025 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399582 3.328944 0.000000 34 H 9.947783 2.561956 1.782522 0.000000 35 H 8.227314 3.061646 4.270103 4.699877 0.000000 36 H 9.963707 2.502275 4.748157 4.521660 1.777465 37 H 9.003307 2.488040 4.909276 4.831443 1.774747 38 H 8.741802 4.038728 2.568323 3.507205 3.450934 39 H 10.468005 4.301445 4.513824 4.670692 3.444677 40 H 13.943330 4.520773 6.127507 4.696194 6.453148 41 H 12.943793 5.786136 6.577153 6.217230 5.484382 42 H 12.001804 4.678405 3.636343 2.534593 6.707244 43 H 6.618868 5.166483 4.632390 5.207300 5.932826 44 H 11.473958 6.864975 4.778356 5.186518 7.124876 45 H 4.587330 6.825710 5.997501 7.007485 6.639640 46 H 4.600625 5.592880 4.469299 5.940819 3.822501 47 H 2.674411 8.950986 7.787407 9.076050 8.139431 48 H 2.673186 8.068172 6.702809 8.301826 6.074614 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964123 4.801384 0.000000 39 H 3.096277 4.633118 2.389499 0.000000 40 H 4.974721 6.200474 5.988229 4.955803 0.000000 41 H 4.460771 6.230382 4.724364 2.501723 4.297704 42 H 6.205036 6.991429 4.582136 5.346083 4.212821 43 H 6.842646 5.654765 6.600764 8.272188 9.365786 44 H 7.148663 8.296917 3.767894 4.598418 6.605083 45 H 7.950908 6.661135 7.482265 9.248854 11.196937 46 H 5.533751 4.945382 4.346689 5.923818 9.469183 47 H 9.689198 8.460566 8.859440 10.691159 13.301581 48 H 7.840865 7.199133 6.450471 8.003919 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127703 0.000000 43 H 10.431291 7.513830 0.000000 44 H 5.502439 4.168940 9.341247 0.000000 45 H 11.600565 9.311152 2.266879 10.393117 0.000000 46 H 8.400487 8.023771 4.774194 7.656019 4.295454 47 H 13.147593 11.272091 4.702548 11.668177 2.461195 48 H 10.446488 10.257021 6.322321 9.331713 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307056907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2413. 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 3.77D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2424 768. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000765 -0.000003180 -0.000001929 2 9 0.000000511 -0.000002423 -0.000000075 3 9 -0.000000265 0.000001288 0.000000679 4 8 -0.000000370 0.000001424 0.000000717 5 7 0.000000057 -0.000001138 0.000003021 6 7 0.000000215 -0.000000222 -0.000001561 7 7 -0.000000287 0.000000233 0.000004033 8 7 -0.000000067 -0.000001159 0.000005341 9 7 -0.000000430 0.000002762 -0.000001193 10 6 0.000000009 0.000000024 0.000000273 11 6 0.000000200 -0.000000502 -0.000001553 12 6 0.000000171 -0.000001368 0.000001475 13 6 -0.000000041 0.000000384 0.000000390 14 6 -0.000000046 0.000001049 -0.000002743 15 6 0.000000276 -0.000001061 -0.000001687 16 6 0.000000135 -0.000000877 0.000000148 17 6 -0.000000502 0.000001936 0.000000637 18 6 0.000000370 -0.000001137 -0.000001759 19 6 0.000000084 -0.000000611 0.000000254 20 6 -0.000000492 0.000002266 0.000000835 21 6 0.000000172 -0.000002077 0.000003968 22 6 0.000000708 -0.000002715 -0.000001991 23 6 -0.000000258 0.000000972 0.000000534 24 6 0.000000087 -0.000000297 -0.000001630 25 6 -0.000000343 0.000000050 0.000005206 26 6 0.000000326 -0.000001162 -0.000002003 27 6 -0.000000229 0.000001304 -0.000001000 28 6 0.000000272 -0.000000324 -0.000001935 29 6 -0.000000395 0.000002125 -0.000000980 30 6 -0.000000149 0.000001268 -0.000001350 31 6 -0.000000446 0.000002072 -0.000001204 32 1 0.000000417 -0.000001434 -0.000001944 33 1 0.000000194 -0.000001430 0.000001589 34 1 0.000000481 -0.000002600 0.000001043 35 1 -0.000000270 0.000002005 -0.000002400 36 1 -0.000000142 0.000001476 -0.000002680 37 1 0.000000117 0.000000664 -0.000004015 38 1 -0.000000420 0.000001540 0.000001886 39 1 -0.000000658 0.000002893 0.000000844 40 1 0.000000329 -0.000001596 0.000000095 41 1 -0.000000784 0.000003478 0.000001039 42 1 0.000000434 -0.000003151 0.000003484 43 1 0.000000904 -0.000003729 -0.000002075 44 1 -0.000000592 0.000001034 0.000006235 45 1 0.000000640 -0.000002384 -0.000002471 46 1 -0.000000359 0.000001948 -0.000000760 47 1 0.000000331 -0.000000985 -0.000002243 48 1 -0.000000661 0.000003366 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000020 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 9.09D-12 DEPred=-4.93D-11 R=-1.85D-01 Trust test=-1.85D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.27006524D-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: 0.94110 0.05890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 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2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 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3.13855 D97 3.14004 0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 -0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 0.00000 -0.00000 0.00000 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 0.00000 -0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 -0.00000 0.00000 -0.00000 -0.00350 D107 -0.00632 0.00000 -0.00000 0.00000 -0.00000 -0.00632 D108 3.13816 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D111 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 -0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 -0.00000 0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 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 0.000003 0.000004 YES Predicted change in Energy=-4.617932D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550231 2.613106 2 9 0 -3.555637 -0.925042 1.740164 3 9 0 -6.938571 -0.986897 -1.491860 4 8 0 -0.783426 0.307268 -1.221410 5 7 0 -2.204348 2.004701 0.784769 6 7 0 1.569342 -1.036723 0.238608 7 7 0 -1.995098 2.742732 -0.324960 8 7 0 -3.830410 3.466183 0.764835 9 7 0 8.697221 0.779589 -1.731495 10 6 0 -1.506735 -0.179295 -0.116406 11 6 0 -0.867494 -1.537585 0.291262 12 6 0 -1.388215 0.834172 1.047336 13 6 0 -2.976245 -0.397455 -0.489806 14 6 0 -0.783599 -2.491043 -0.903352 15 6 0 0.498881 -1.349178 0.899717 16 6 0 -3.934663 -0.764737 0.452953 17 6 0 -3.420156 -0.237147 -1.803063 18 6 0 2.669322 -0.932468 1.066501 19 6 0 -5.270034 -0.968932 0.152499 20 6 0 -4.751859 -0.432999 -2.158326 21 6 0 -3.307289 2.438479 1.413056 22 6 0 2.416519 -1.173452 2.389559 23 6 0 -5.651666 -0.795628 -1.169315 24 6 0 3.974130 -0.574150 0.479262 25 6 0 -2.994011 3.608051 -0.292422 26 6 0 5.158278 -0.666276 1.223022 27 6 0 4.034622 -0.132278 -0.848717 28 6 0 6.375586 -0.316956 0.660459 29 6 0 5.247469 0.218052 -1.422683 30 6 0 6.421304 0.127372 -0.666623 31 6 0 7.681993 0.488631 -1.256368 32 1 0 -1.519274 -1.969133 1.058047 33 1 0 -0.343965 1.144542 1.132530 34 1 0 -1.719486 0.407371 1.993870 35 1 0 -0.125533 -2.073288 -1.665979 36 1 0 -1.773750 -2.651116 -1.336013 37 1 0 -0.383483 -3.455187 -0.582675 38 1 0 -1.026871 1.242009 -1.341418 39 1 0 -2.694951 0.040082 -2.559034 40 1 0 -5.980308 -1.249777 0.919857 41 1 0 -5.093319 -0.309571 -3.178866 42 1 0 -3.675414 1.985385 2.323084 43 1 0 3.095857 -1.143154 3.228501 44 1 0 -3.115504 4.364834 -1.054013 45 1 0 5.135494 -1.024545 2.246379 46 1 0 3.117832 -0.065122 -1.422336 47 1 0 7.289729 -0.391453 1.238438 48 1 0 5.291175 0.562178 -2.449894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531038 4.239654 6.295540 0.000000 5 N 4.975622 3.364841 6.045292 2.987482 0.000000 6 N 2.561240 5.341587 8.682256 3.077901 4.877426 7 N 5.885762 4.489163 6.301564 2.864133 1.349064 8 N 7.045246 4.506620 5.880753 4.817471 2.186414 9 N 9.345176 12.848763 15.737086 9.506100 11.255074 10 C 3.802559 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387201 3.818182 12 C 3.569866 2.876206 6.369479 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953179 4.138204 6.363370 2.816329 5.007993 15 C 1.744520 4.162374 7.820906 2.981158 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282358 17 C 6.219732 3.611926 3.610847 2.754461 3.633310 18 C 2.534987 6.261309 9.942826 4.323535 5.697280 19 C 6.536942 2.337042 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592821 21 C 5.820464 3.388502 5.775634 4.225204 1.341412 22 C 1.715252 6.012493 10.130050 5.046908 5.833389 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642669 11.096969 5.128696 6.702044 25 C 7.009191 4.999576 6.173471 4.079813 2.086778 26 C 4.698378 8.733081 12.401900 6.498221 7.844389 27 C 4.972928 8.058710 11.025197 4.852389 6.794093 28 C 6.073655 10.008233 13.503632 7.428495 8.889365 29 C 6.290335 9.423637 12.245663 6.034912 7.974618 30 C 6.755900 10.316954 13.431637 7.228297 8.946104 31 C 8.189582 11.715887 14.696718 8.467433 10.208058 32 H 2.789336 2.387924 6.069233 3.304451 4.041703 33 H 3.266280 3.868751 7.410754 2.536767 2.078903 34 H 3.217824 2.282792 6.429085 3.350262 2.061184 35 H 4.400576 4.968489 6.901307 2.509484 5.192073 36 H 4.818512 3.951875 5.428562 3.121844 5.134175 37 H 3.891687 4.675444 7.063161 3.837187 5.915727 38 H 5.159574 4.537281 6.319719 0.973349 2.547317 39 H 6.419042 4.489471 4.494647 2.348309 3.909148 40 H 6.954445 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423321 42 H 5.678140 2.970644 5.834076 4.872691 2.128573 43 H 2.451378 6.819464 11.090355 6.079002 6.631214 44 H 7.964988 5.998660 6.591553 4.682996 3.127547 45 H 4.424013 8.706429 12.639576 6.988053 8.073779 46 H 4.904936 7.434787 10.098799 3.924138 6.122179 47 H 6.774502 10.870069 14.500124 8.468464 9.802289 48 H 7.116493 9.901236 12.364633 6.202816 8.290162 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050560 2.253753 0.000000 9 N 7.614917 10.961659 13.053390 0.000000 10 C 3.213015 2.969889 4.411980 10.375389 0.000000 11 C 2.488334 4.469042 5.834452 10.047120 1.555562 12 C 3.591856 2.427778 3.601611 10.461401 1.547727 13 C 4.647753 3.294025 4.151074 11.798180 1.531823 14 C 2.992566 5.403209 6.895973 10.063240 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082818 4.243680 12.912058 2.561590 17 C 5.450030 3.618737 4.525159 12.160168 2.551340 18 C 1.380664 6.099187 7.854021 6.862615 4.405224 19 C 6.840253 4.972889 4.702948 14.201795 3.854640 20 C 6.787294 4.587617 4.959593 13.510378 3.842477 21 C 6.102285 2.198889 1.322884 12.519919 3.526186 22 C 2.315815 6.493650 7.949218 7.761745 4.760267 23 C 7.360932 5.157850 5.022046 14.446035 4.320756 24 C 2.460670 6.876058 8.792991 5.387731 5.527262 25 C 6.533002 1.321992 1.355537 12.114291 4.072710 26 C 3.739888 8.073932 9.903720 4.831544 6.815689 27 C 2.842165 6.700562 8.798363 4.832249 5.589734 28 C 4.878115 8.966666 10.885100 3.509109 7.921708 29 C 4.226461 7.748147 9.886530 3.508771 6.890829 30 C 5.071104 8.820015 10.876321 2.595985 7.953024 31 C 6.475042 9.979709 12.061778 1.158054 9.283231 32 H 3.328726 4.933638 5.913542 10.941380 2.140798 33 H 3.036076 2.721164 4.204821 9.490989 2.159727 34 H 3.997842 3.302552 3.914442 11.069087 2.200615 35 H 2.752184 5.337382 7.093709 9.272766 2.810000 36 H 4.032612 5.492251 6.787102 11.025760 2.769229 37 H 3.215120 6.409206 7.848723 10.085252 3.494362 38 H 3.798608 2.054950 4.152479 9.742893 1.936758 39 H 5.212533 3.575639 4.906683 11.446103 2.725144 40 H 7.583317 5.776815 5.185207 15.052503 4.715148 41 H 7.523226 5.201952 5.603930 13.908995 4.717967 42 H 6.402003 3.226326 2.155210 13.075767 3.916647 43 H 3.358726 7.324276 8.676913 7.724880 5.770727 44 H 7.266049 2.101914 2.151016 12.363392 4.910840 45 H 4.092522 8.464603 10.136520 5.635981 7.100451 46 H 2.469932 5.935515 8.095177 5.651433 4.806778 47 H 5.842848 9.923475 11.779777 3.488965 8.902719 48 H 4.861745 7.896831 10.098071 3.487767 7.225409 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840430 4.494161 17 C 3.548720 3.660776 1.395492 3.583428 4.888812 18 C 3.670999 4.425494 5.880541 4.269911 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829520 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797927 2.527923 3.431179 6.002911 5.394143 22 C 3.914101 4.506453 6.162372 4.777035 2.434717 23 C 5.056885 5.074131 2.788933 5.161709 6.512798 24 C 4.940130 5.573224 7.019832 5.312447 3.585360 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159325 6.718540 8.317242 6.569409 4.720261 27 C 5.225436 5.825479 7.025055 5.364887 4.127872 28 C 7.354486 7.858205 9.422650 7.643696 5.971465 29 C 6.588828 7.107243 8.299313 6.631945 5.513515 30 C 7.537653 8.026569 9.413854 7.669600 6.301485 31 C 8.921572 9.364568 10.722444 8.981611 7.721616 32 H 1.094993 2.806387 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721694 1.089874 2.897557 4.203639 3.033774 35 H 2.160619 4.172501 3.509752 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766532 3.750314 39 H 3.735347 3.917147 2.133605 3.577869 4.908519 40 H 5.159343 5.044443 3.426075 5.645406 6.479982 41 H 5.604230 5.735567 3.423560 5.339519 6.999166 42 H 4.942068 2.860788 3.752215 6.229839 5.529017 43 H 4.948849 5.364159 7.159072 5.825736 3.494276 44 H 6.457698 4.456991 4.797615 7.243171 7.037810 45 H 6.334158 6.888491 8.583721 6.863460 4.839118 46 H 4.581200 5.216557 6.173965 4.623376 3.728222 47 H 8.291626 8.766150 10.410432 8.612443 6.866410 48 H 7.060605 7.544458 8.550618 6.972577 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402350 4.185108 6.870463 4.129385 4.804887 22 C 6.652444 7.247173 1.368380 8.008081 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745840 1.475048 9.258358 9.117000 25 C 4.534500 4.153213 7.384872 5.130986 4.785574 26 C 9.126022 9.106638 2.508039 10.487483 10.473717 27 C 8.099620 7.516348 2.484433 9.395693 8.888631 28 C 10.322054 10.101082 3.778904 11.674912 11.479506 29 C 9.423133 8.687901 3.763851 10.700841 10.047468 30 C 10.454442 9.913561 4.266656 11.771161 11.286220 31 C 11.808447 11.139270 5.704570 13.109706 12.500545 32 H 2.766010 3.846957 4.314984 3.986053 4.811898 33 H 4.123140 4.470986 3.660359 5.449164 5.722578 34 H 2.941984 4.210033 4.681541 4.229804 5.209821 35 H 4.551005 3.774221 4.071748 5.567077 4.933137 36 H 3.380587 2.959059 5.335421 4.155648 3.803337 37 H 4.574049 4.589826 4.289932 5.531755 5.540668 38 H 3.962581 2.851110 4.918158 5.012433 4.165156 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335831 4.693602 7.095671 3.997780 5.204839 43 H 7.568030 8.282265 2.213721 8.915171 9.545097 44 H 5.408739 4.672485 8.125405 5.877647 5.188099 45 H 9.249412 9.498269 2.735433 10.614256 10.840254 46 H 7.331020 6.551323 2.673530 8.582149 7.912589 47 H 11.258033 11.134459 4.655150 12.619841 12.511578 48 H 9.762341 8.771806 4.633909 10.984347 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756489 8.826321 0.000000 24 C 7.935172 2.536642 9.768460 0.000000 25 C 2.091578 7.702574 5.217706 8.163412 0.000000 26 C 9.018949 3.022462 11.072258 1.401382 9.328787 27 C 8.101115 3.766793 9.714267 1.400870 7.981304 28 C 10.095390 4.404269 12.175056 2.421977 10.203089 29 C 9.282004 4.948106 10.949105 2.422059 8.982849 30 C 10.213315 5.202951 12.118632 2.791746 10.045064 31 C 11.475715 6.616685 13.395647 4.229676 11.164096 32 H 4.769703 4.230426 4.838896 5.697233 5.924829 33 H 3.245652 3.817524 6.102003 4.693251 3.888716 34 H 2.642699 4.445460 5.187965 5.972829 4.134719 35 H 6.321397 4.870228 5.693613 4.863817 6.510947 36 H 5.984404 5.798425 4.302192 6.375511 6.461833 37 H 6.875091 4.677660 5.930527 5.330749 7.535810 38 H 3.770805 5.622418 5.056710 5.623462 3.250875 39 H 4.680252 7.217227 3.372224 7.354262 4.237613 40 H 4.581649 8.524820 2.163075 9.987063 5.829758 41 H 5.641580 9.388893 2.141564 9.781132 5.299662 42 H 1.081186 6.862531 4.882259 8.274445 3.152496 43 H 7.558056 1.079927 9.796975 2.941673 8.488660 44 H 3.135929 8.551847 5.751154 8.775387 1.080509 45 H 9.163380 2.726811 11.317340 2.162018 9.695118 46 H 7.455846 4.031226 8.803508 2.146726 7.219663 47 H 10.969767 5.068015 13.169675 3.406306 11.139788 48 H 9.611267 5.890362 11.100868 3.406729 9.087152 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152686 8.075678 7.531707 8.391817 33 H 5.793266 4.972689 6.892837 6.217044 7.073928 34 H 7.003611 6.440597 8.236069 7.761904 8.569078 35 H 6.184227 4.662867 7.124715 5.846246 6.978732 36 H 7.651226 6.349739 8.708954 7.585325 8.679112 37 H 6.461399 5.534632 7.555057 6.775391 7.690702 38 H 6.962326 5.267840 7.825232 6.357865 7.561288 39 H 8.745061 6.945650 9.631576 8.025273 9.311012 40 H 11.157978 10.231103 12.393771 11.563087 12.578292 41 H 11.162396 9.422332 12.094472 10.502117 11.793593 42 H 9.288464 8.601714 10.444506 9.837281 10.692721 43 H 2.915980 4.304283 4.246653 5.302436 5.276819 44 H 9.947484 8.449288 10.720978 9.341897 10.443030 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399587 3.328944 0.000000 34 H 9.947787 2.561956 1.782522 0.000000 35 H 8.227313 3.061646 4.270104 4.699877 0.000000 36 H 9.963706 2.502275 4.748158 4.521659 1.777465 37 H 9.003303 2.488041 4.909276 4.831443 1.774747 38 H 8.741804 4.038728 2.568323 3.507205 3.450934 39 H 10.468004 4.301446 4.513824 4.670692 3.444675 40 H 13.943331 4.520773 6.127508 4.696194 6.453146 41 H 12.943791 5.786136 6.577153 6.217230 5.484379 42 H 12.001811 4.678405 3.636343 2.534594 6.707243 43 H 6.618868 5.166483 4.632388 5.207300 5.932827 44 H 11.473964 6.864975 4.778355 5.186518 7.124874 45 H 4.587330 6.825710 5.997505 7.007489 6.639639 46 H 4.600625 5.592880 4.469303 5.940822 3.822501 47 H 2.674411 8.950986 7.787412 9.076054 8.139430 48 H 2.673186 8.068172 6.702814 8.301829 6.074613 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096278 4.633118 2.389499 0.000000 40 H 4.974718 6.200474 5.988230 4.955803 0.000000 41 H 4.460771 6.230381 4.724364 2.501723 4.297704 42 H 6.205035 6.991428 4.582136 5.346082 4.212820 43 H 6.842647 5.654765 6.600762 8.272186 9.365788 44 H 7.148662 8.296916 3.767894 4.598416 6.605082 45 H 7.950906 6.661132 7.482266 9.248853 11.196938 46 H 5.533750 4.945380 4.346689 5.923816 9.469183 47 H 9.689197 8.460562 8.859441 10.691158 13.301582 48 H 7.840864 7.199130 6.450472 8.003918 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127702 0.000000 43 H 10.431290 7.513831 0.000000 44 H 5.502437 4.168940 9.341245 0.000000 45 H 11.600564 9.311158 2.266881 10.393121 0.000000 46 H 8.400485 8.023774 4.774193 7.656021 4.295454 47 H 13.147591 11.272098 4.702549 11.668182 2.461195 48 H 10.446486 10.257025 6.322321 9.331716 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307003187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2502 997. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 1 cycles NFock= 1 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000860 -0.000003188 -0.000002012 2 9 0.000000493 -0.000002356 -0.000000234 3 9 -0.000000391 0.000001320 0.000000694 4 8 -0.000000390 0.000001342 0.000000662 5 7 -0.000000060 -0.000001184 0.000003172 6 7 0.000000058 -0.000000005 -0.000001657 7 7 -0.000000378 0.000000009 0.000003724 8 7 0.000000043 -0.000001264 0.000005366 9 7 -0.000000541 0.000002875 -0.000001080 10 6 -0.000000042 -0.000000009 0.000000290 11 6 0.000000130 -0.000000431 -0.000001571 12 6 0.000000222 -0.000001436 0.000001440 13 6 -0.000000202 0.000000308 0.000000388 14 6 -0.000000052 0.000001003 -0.000002764 15 6 0.000000351 -0.000001159 -0.000001647 16 6 0.000000247 -0.000000870 0.000000187 17 6 -0.000000330 0.000001881 0.000000800 18 6 0.000000253 -0.000001080 -0.000001637 19 6 0.000000192 -0.000000528 0.000000343 20 6 -0.000000532 0.000002248 0.000000724 21 6 0.000000237 -0.000001871 0.000004004 22 6 0.000000705 -0.000002937 -0.000001828 23 6 -0.000000245 0.000000963 0.000000593 24 6 0.000000289 -0.000000307 -0.000001597 25 6 -0.000000381 0.000000261 0.000005407 26 6 0.000000351 -0.000001127 -0.000001968 27 6 -0.000000244 0.000001246 -0.000001131 28 6 0.000000138 -0.000000298 -0.000001817 29 6 -0.000000341 0.000002098 -0.000000999 30 6 -0.000000190 0.000001295 -0.000001407 31 6 -0.000000276 0.000002031 -0.000001326 32 1 0.000000442 -0.000001424 -0.000001935 33 1 0.000000218 -0.000001425 0.000001594 34 1 0.000000477 -0.000002575 0.000001030 35 1 -0.000000256 0.000001990 -0.000002386 36 1 -0.000000121 0.000001494 -0.000002681 37 1 0.000000096 0.000000661 -0.000004009 38 1 -0.000000419 0.000001559 0.000001868 39 1 -0.000000652 0.000002872 0.000000815 40 1 0.000000315 -0.000001570 0.000000104 41 1 -0.000000809 0.000003471 0.000001001 42 1 0.000000474 -0.000003105 0.000003442 43 1 0.000000890 -0.000003768 -0.000002131 44 1 -0.000000583 0.000001020 0.000006220 45 1 0.000000636 -0.000002348 -0.000002497 46 1 -0.000000377 0.000001906 -0.000000784 47 1 0.000000361 -0.000000939 -0.000002214 48 1 -0.000000664 0.000003351 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000557 RMS 0.000000149 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 Trust test= 0.00D+00 RLast= 9.67D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.14940312D-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= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29666 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58587 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89420 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 0.00000 0.00000 -0.00000 -0.00000 2.11463 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 -0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 0.00000 0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 -0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 -0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10044 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 0.00000 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-0.00435 D121 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00001 0.00001 3.14111 D123 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-1.567419D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758130 -1.550353 2.613056 2 9 0 -3.555599 -0.925019 1.740185 3 9 0 -6.938635 -0.986816 -1.491732 4 8 0 -0.783451 0.307200 -1.221487 5 7 0 -2.204271 2.004682 0.784719 6 7 0 1.569326 -1.036760 0.238581 7 7 0 -1.995042 2.742692 -0.325027 8 7 0 -3.830257 3.466247 0.764862 9 7 0 8.697189 0.779769 -1.731391 10 6 0 -1.506735 -0.179340 -0.116457 11 6 0 -0.867509 -1.537639 0.291203 12 6 0 -1.388159 0.834135 1.047273 13 6 0 -2.976262 -0.397471 -0.489809 14 6 0 -0.783613 -2.491086 -0.903419 15 6 0 0.498863 -1.349248 0.899672 16 6 0 -3.934660 -0.764717 0.452984 17 6 0 -3.420208 -0.237166 -1.803054 18 6 0 2.669298 -0.932517 1.066488 19 6 0 -5.270045 -0.968880 0.152574 20 6 0 -4.751928 -0.432988 -2.158273 21 6 0 -3.307152 2.438522 1.413065 22 6 0 2.416488 -1.173553 2.389536 23 6 0 -5.651714 -0.795580 -1.169231 24 6 0 3.974106 -0.574157 0.479272 25 6 0 -2.993912 3.608060 -0.292444 26 6 0 5.158236 -0.666181 1.223073 27 6 0 4.034615 -0.132344 -0.848725 28 6 0 6.375542 -0.316816 0.660534 29 6 0 5.247462 0.218029 -1.422668 30 6 0 6.421277 0.127454 -0.666567 31 6 0 7.681963 0.488766 -1.256286 32 1 0 -1.519296 -1.969189 1.057980 33 1 0 -0.343900 1.144479 1.132439 34 1 0 -1.719417 0.407348 1.993817 35 1 0 -0.125523 -2.073337 -1.666028 36 1 0 -1.773759 -2.651131 -1.336100 37 1 0 -0.383525 -3.455242 -0.582744 38 1 0 -1.026875 1.241947 -1.341492 39 1 0 -2.695019 0.040035 -2.559049 40 1 0 -5.980303 -1.249696 0.919957 41 1 0 -5.093417 -0.309562 -3.178804 42 1 0 -3.675252 1.985457 2.323118 43 1 0 3.095819 -1.143278 3.228483 44 1 0 -3.115408 4.364840 -1.054037 45 1 0 5.135439 -1.024396 2.246449 46 1 0 3.117840 -0.065265 -1.422376 47 1 0 7.289670 -0.391228 1.238547 48 1 0 5.291180 0.562110 -2.449894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445358 0.000000 3 F 8.741113 4.679106 0.000000 4 O 4.531082 4.239655 6.295538 0.000000 5 N 4.975631 3.364840 6.045287 2.987480 0.000000 6 N 2.561240 5.341551 8.682274 3.077920 4.877363 7 N 5.885791 4.489158 6.301550 2.864126 1.349064 8 N 7.045239 4.506652 5.880816 4.817488 2.186413 9 N 9.345177 12.848695 15.737129 9.506095 11.254911 10 C 3.802569 2.863739 5.661178 1.407463 2.463458 11 C 2.834407 3.114592 6.351444 2.387201 3.818183 12 C 3.569877 2.876204 6.369473 2.406368 1.450914 13 C 4.990250 2.363644 4.129355 2.416679 2.826788 14 C 3.953169 4.138251 6.363430 2.816305 5.007995 15 C 1.744520 4.162343 7.820904 2.981185 4.309175 16 C 5.225458 1.351395 3.585403 3.725987 3.282357 17 C 6.219726 3.611926 3.610848 2.754459 3.633312 18 C 2.534987 6.261252 9.942827 4.323564 5.697210 19 C 6.536894 2.337041 2.342702 4.862711 4.317482 20 C 7.373929 4.107466 2.352167 4.144184 4.592820 21 C 5.820449 3.388531 5.775678 4.225218 1.341411 22 C 1.715252 6.012425 10.130026 5.046952 5.833354 23 C 7.480740 3.588196 1.340427 4.991878 4.852242 24 C 3.981017 7.642609 11.096984 5.128715 6.701943 25 C 7.009207 4.999588 6.173494 4.079821 2.086777 26 C 4.698377 8.733002 12.401905 6.498229 7.844244 27 C 4.972930 8.058669 11.025235 4.852413 6.794021 28 C 6.073654 10.008153 13.503646 7.428497 8.889204 29 C 6.290338 9.423592 12.245708 6.034926 7.974522 30 C 6.755901 10.316890 13.431670 7.228302 8.945965 31 C 8.189584 11.715820 14.696757 8.467432 10.207905 32 H 2.789329 2.387933 6.069210 3.304449 4.041721 33 H 3.266316 3.868746 7.410751 2.536772 2.078903 34 H 3.217808 2.282782 6.429073 3.350261 2.061183 35 H 4.400558 4.968536 6.901406 2.509470 5.192070 36 H 4.818507 3.951955 5.428637 3.121789 5.134180 37 H 3.891673 4.675477 7.063204 3.837174 5.915728 38 H 5.159616 4.537282 6.319720 0.973349 2.547312 39 H 6.419053 4.489470 4.494649 2.348306 3.909150 40 H 6.954384 2.580189 2.608400 5.832408 4.986751 41 H 8.326212 5.190387 2.590312 4.773604 5.423321 42 H 5.678106 2.970690 5.834138 4.872708 2.128574 43 H 2.451377 6.819387 11.090319 6.079051 6.631183 44 H 7.965010 5.998671 6.591575 4.683002 3.127546 45 H 4.424011 8.706339 12.639568 6.988060 8.073618 46 H 4.904940 7.434767 10.098849 3.924176 6.122157 47 H 6.774501 10.869979 14.500131 8.468462 9.802105 48 H 7.116495 9.901203 12.364692 6.202830 8.290085 6 7 8 9 10 6 N 0.000000 7 N 5.225576 0.000000 8 N 7.050500 2.253753 0.000000 9 N 7.614919 10.961511 13.053173 0.000000 10 C 3.213001 2.969885 4.412004 10.375353 0.000000 11 C 2.488336 4.469038 5.834475 10.047124 1.555562 12 C 3.591790 2.427778 3.601612 10.461270 1.547727 13 C 4.647754 3.294020 4.151123 11.798172 1.531823 14 C 2.992583 5.403197 6.896015 10.063281 2.546839 15 C 1.296372 4.946052 6.476762 8.869484 2.534488 16 C 5.514875 4.082810 4.243728 12.912030 2.561591 17 C 5.450053 3.618731 4.525218 12.160206 2.551339 18 C 1.380664 6.099143 7.853937 6.862617 4.405211 19 C 6.840249 4.972878 4.703003 14.201786 3.854641 20 C 6.787320 4.587609 4.959660 13.510431 3.842477 21 C 6.102216 2.198890 1.322885 12.519715 3.526208 22 C 2.315815 6.493645 7.949159 7.761746 4.760266 23 C 7.360946 5.157838 5.022110 14.446064 4.320756 24 C 2.460670 6.875981 8.792867 5.387732 5.527241 25 C 6.532954 1.321992 1.355537 12.114108 4.072722 26 C 3.739896 8.073811 9.903531 4.831544 6.815658 27 C 2.842157 6.700512 8.798280 4.832250 5.589722 28 C 4.878122 8.966527 10.884888 3.509109 7.921673 29 C 4.226456 7.748071 9.886414 3.508771 6.890810 30 C 5.071106 8.819896 10.876143 2.595985 7.952995 31 C 6.475043 9.979572 12.061577 1.158054 9.283197 32 H 3.328728 4.933646 5.913579 10.941386 2.140799 33 H 3.035988 2.721170 4.204808 9.490828 2.159728 34 H 3.997766 3.302551 3.914440 11.068945 2.200612 35 H 2.752188 5.337370 7.093749 9.272795 2.810008 36 H 4.032621 5.492227 6.787160 11.025792 2.769221 37 H 3.215161 6.409196 7.848759 10.085340 3.494361 38 H 3.798605 2.054941 4.152492 9.742845 1.936758 39 H 5.212567 3.575636 4.906738 11.446161 2.725142 40 H 7.583305 5.776803 5.185255 15.052479 4.715149 41 H 7.523263 5.201944 5.603999 13.909078 4.717967 42 H 6.401929 3.226326 2.155210 13.075550 3.916674 43 H 3.358726 7.324280 8.676848 7.724882 5.770728 44 H 7.266009 2.101913 2.151016 12.363211 4.910851 45 H 4.092535 8.464468 10.136306 5.635980 7.100417 46 H 2.469914 5.935517 8.095162 5.651434 4.806780 47 H 5.842857 9.923311 11.779528 3.488965 8.902678 48 H 4.861736 7.896774 10.097984 3.487767 7.225394 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521270 2.530127 0.000000 14 C 1.530759 3.902278 3.059740 0.000000 15 C 1.507547 2.889603 3.861740 2.489915 0.000000 16 C 3.167175 3.064991 1.393648 3.840479 4.494145 17 C 3.548720 3.660774 1.395492 3.583453 4.888821 18 C 3.671000 4.425425 5.880534 4.269925 2.216366 19 C 4.441287 4.372687 2.449613 4.853897 5.829506 20 C 4.723230 4.816230 2.436806 4.643055 6.145028 21 C 4.797946 2.527923 3.431221 6.002949 5.394120 22 C 3.914101 4.506420 6.162360 4.777037 2.434717 23 C 5.056890 5.074126 2.788933 5.161764 6.512796 24 C 4.940132 5.573132 7.019826 5.312470 3.585361 25 C 5.598254 3.473895 4.010430 6.516004 6.180253 26 C 6.159336 6.718418 8.317225 6.569460 4.720267 27 C 5.225429 5.825408 7.025063 5.364884 4.127868 28 C 7.354495 7.858073 9.422634 7.643749 5.971470 29 C 6.588823 7.107156 8.299319 6.631952 5.513512 30 C 7.537656 8.026453 9.413848 7.669634 6.301487 31 C 8.921576 9.364443 10.722438 8.981648 7.721617 32 H 1.094993 2.806410 2.643614 2.158864 2.117158 33 H 2.859301 1.092724 3.455233 4.189917 2.642557 34 H 2.721693 1.089874 2.897549 4.203645 3.033736 35 H 2.160618 4.172487 3.509805 1.090490 2.738061 36 H 2.170086 4.239839 2.690949 1.092345 3.443601 37 H 2.162228 4.697340 4.010098 1.092016 2.722384 38 H 3.227567 2.450109 2.685734 3.766514 3.750331 39 H 3.735342 3.917146 2.133603 3.577871 4.908537 40 H 5.159351 5.044437 3.426075 5.645471 6.479963 41 H 5.604232 5.735564 3.423561 5.339554 6.999179 42 H 4.942095 2.860789 3.752264 6.229892 5.528987 43 H 4.948849 5.364131 7.159057 5.825735 3.494276 44 H 6.457707 4.456991 4.797637 7.243182 7.037808 45 H 6.334176 6.888360 8.583696 6.863528 4.839129 46 H 4.581184 5.216523 6.173988 4.623338 3.728211 47 H 8.291639 8.766004 10.410409 8.612509 6.866418 48 H 7.060595 7.544385 8.550633 6.972567 6.151356 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634516 6.767560 0.000000 19 C 1.383901 2.789584 7.991854 0.000000 20 C 2.756200 1.392123 8.106986 2.428094 0.000000 21 C 3.402391 4.185154 6.870370 4.129428 4.804936 22 C 6.652402 7.247182 1.368381 8.008039 8.521572 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911105 7.745867 1.475048 9.258341 9.117031 25 C 4.534518 4.153245 7.384814 5.131005 4.785605 26 C 9.125979 9.106657 2.508040 10.487452 10.473740 27 C 8.099611 7.516391 2.484433 9.395696 8.888681 28 C 10.322013 10.101105 3.778906 11.674884 11.479537 29 C 9.423122 8.687946 3.763852 10.700846 10.047524 30 C 10.454415 9.913596 4.266657 11.771150 11.286266 31 C 11.808419 11.139306 5.704571 13.109697 12.500595 32 H 2.765999 3.846931 4.314984 3.986038 4.811871 33 H 4.123136 4.470989 3.660276 5.449159 5.722579 34 H 2.941972 4.210026 4.681453 4.229792 5.209812 35 H 4.551069 3.774288 4.071748 5.567158 4.933222 36 H 3.380662 2.959065 5.335431 4.155735 3.803369 37 H 4.574081 4.589838 4.289969 5.531796 5.540691 38 H 3.962583 2.851116 4.918166 5.012433 4.165161 39 H 3.355097 1.083637 6.547233 3.873186 2.148313 40 H 2.153584 3.872220 8.656655 1.082682 3.413417 41 H 3.839241 2.167385 8.869629 3.400585 1.083204 42 H 3.335888 4.693655 7.095562 3.997841 5.204899 43 H 7.567981 8.282271 2.213722 8.915118 9.545093 44 H 5.408756 4.672515 8.125358 5.877665 5.188130 45 H 9.249359 9.498279 2.735434 10.614212 10.840266 46 H 7.331028 6.551377 2.673530 8.582168 7.912649 47 H 11.257983 11.134476 4.655152 12.619805 12.511604 48 H 9.762341 8.771860 4.633909 10.984364 10.096499 21 22 23 24 25 21 C 0.000000 22 C 6.838175 0.000000 23 C 4.756537 8.826299 0.000000 24 C 7.935044 2.536643 9.768470 0.000000 25 C 2.091578 7.702549 5.217731 8.163318 0.000000 26 C 9.018762 3.022456 11.072257 1.401382 9.328636 27 C 8.101024 3.766800 9.714298 1.400870 7.981244 28 C 10.095185 4.404265 12.175062 2.421977 10.202915 29 C 9.281885 4.948112 10.949140 2.422059 8.982759 30 C 10.213141 5.202953 12.118654 2.791747 10.044918 31 C 11.475524 6.616687 13.395674 4.229677 11.163928 32 H 4.769741 4.230423 4.838874 5.697235 5.924849 33 H 3.245638 3.817499 6.102001 4.693134 3.888713 34 H 2.642697 4.445396 5.187954 5.972722 4.134718 35 H 6.321428 4.870218 5.693704 4.863826 6.510965 36 H 5.984461 5.798428 4.302261 6.375528 6.461847 37 H 6.875122 4.677673 5.930563 5.330805 7.535823 38 H 3.770814 5.622450 5.056712 5.623453 3.250881 39 H 4.680292 7.217256 3.372224 7.354308 4.237646 40 H 4.581686 8.524761 2.163075 9.987032 5.829773 41 H 5.641628 9.388906 2.141564 9.781181 5.299695 42 H 1.081185 6.862437 4.882322 8.274301 3.152496 43 H 7.557981 1.079926 9.796944 2.941675 8.488638 44 H 3.135930 8.551833 5.751179 8.775303 1.080509 45 H 9.163170 2.726796 11.317327 2.162018 9.694946 46 H 7.455817 4.031236 8.803552 2.146725 7.219666 47 H 10.969530 5.068009 13.169674 3.406307 11.139583 48 H 9.611175 5.890370 11.100917 3.406728 9.087087 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791010 1.386783 2.428653 0.000000 30 C 2.407461 2.407661 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805477 6.152679 8.075690 7.531703 8.391822 33 H 5.793116 4.972593 6.892675 6.216929 7.073781 34 H 7.003472 6.440513 8.235923 7.761805 8.568949 35 H 6.184262 4.662852 7.124752 5.846242 6.978753 36 H 7.651271 6.349728 8.709000 7.585323 8.679138 37 H 6.461498 5.534651 7.555160 6.775427 7.690779 38 H 6.962294 5.267843 7.825191 6.357853 7.561256 39 H 8.745101 6.945711 9.631621 8.025337 9.311068 40 H 11.157931 10.231095 12.393727 11.563080 12.578267 41 H 11.162441 9.422401 12.094527 10.502197 11.793664 42 H 9.288260 8.601611 10.444285 9.837150 10.692534 43 H 2.915965 4.304295 4.246644 5.302446 5.276822 44 H 9.947341 8.449240 10.720811 9.341816 10.442890 45 H 1.084497 3.404067 2.133928 3.875382 3.386118 46 H 3.394513 1.083537 3.874844 2.148382 3.394273 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875185 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801048 0.000000 33 H 8.399431 3.328968 0.000000 34 H 9.947651 2.561984 1.782522 0.000000 35 H 8.227338 3.061645 4.270064 4.699868 0.000000 36 H 9.963735 2.502282 4.748141 4.521681 1.777465 37 H 9.003386 2.488033 4.909263 4.831447 1.774748 38 H 8.741762 4.038730 2.568324 3.507201 3.450923 39 H 10.468061 4.301418 4.513828 4.670686 3.444726 40 H 13.943307 4.520763 6.127501 4.696181 6.453228 41 H 12.943869 5.786107 6.577155 6.217221 5.484466 42 H 12.001606 4.678455 3.636326 2.534592 6.707285 43 H 6.618870 5.166479 4.632375 5.207239 5.932815 44 H 11.473800 6.864991 4.778353 5.186516 7.124891 45 H 4.587329 6.825731 5.997349 7.007337 6.639689 46 H 4.600626 5.592864 4.469251 5.940774 3.822449 47 H 2.674411 8.951003 7.787236 9.075892 8.139480 48 H 2.673186 8.068162 6.702715 8.301747 6.074594 36 37 38 39 40 36 H 0.000000 37 H 1.773948 0.000000 38 H 3.964079 4.801373 0.000000 39 H 3.096239 4.633114 2.389507 0.000000 40 H 4.974819 6.200521 5.988229 4.955802 0.000000 41 H 4.460788 6.230402 4.724369 2.501725 4.297704 42 H 6.205119 6.991474 4.582147 5.346127 4.212878 43 H 6.842648 5.654774 6.600801 8.272216 9.365715 44 H 7.148667 8.296926 3.767899 4.598449 6.605096 45 H 7.950971 6.661254 7.482228 9.248886 11.196878 46 H 5.533705 4.945350 4.346724 5.923887 9.469192 47 H 9.689258 8.460686 8.859389 10.691199 13.301528 48 H 7.840843 7.199142 6.450469 8.003989 11.903145 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.431299 7.513725 0.000000 44 H 5.502471 4.168940 9.341236 0.000000 45 H 11.600597 9.310927 2.266843 10.392957 0.000000 46 H 8.400563 8.023732 4.774211 7.656036 4.295453 47 H 13.147642 11.271843 4.702532 11.667981 2.461194 48 H 10.446577 10.256922 6.322335 9.331661 4.959525 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894075 0.0617351 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 3107.6319035023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000003 0.000001 0.000008 Rot= 1.000000 -0.000004 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2044 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255286 A.U. after 4 cycles NFock= 4 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 0.000000950 -0.000003432 -0.000001895 2 9 0.000000802 -0.000002501 0.000000084 3 9 -0.000000173 0.000001208 0.000000624 4 8 0.000000150 0.000001436 0.000000648 5 7 0.000001003 -0.000001213 0.000003789 6 7 -0.000000293 -0.000000170 -0.000001500 7 7 -0.000001046 0.000000505 0.000004072 8 7 -0.000000505 -0.000001726 0.000005133 9 7 -0.000000760 0.000002503 -0.000001070 10 6 -0.000000456 0.000000191 -0.000000009 11 6 0.000000594 -0.000000593 -0.000001632 12 6 0.000000132 -0.000001844 0.000001744 13 6 0.000000431 0.000000199 0.000000611 14 6 -0.000000036 0.000001314 -0.000002494 15 6 0.000000391 -0.000000895 -0.000001827 16 6 -0.000000088 -0.000000867 -0.000000071 17 6 -0.000000557 0.000001835 0.000000418 18 6 0.000000927 -0.000001523 -0.000001572 19 6 -0.000000029 -0.000000675 0.000000198 20 6 -0.000000503 0.000002255 0.000000706 21 6 -0.000000300 -0.000001539 0.000003470 22 6 0.000000203 -0.000002219 -0.000002267 23 6 -0.000000334 0.000001096 0.000000740 24 6 0.000000163 -0.000000368 -0.000001464 25 6 0.000000339 0.000000450 0.000005125 26 6 0.000000341 -0.000000964 -0.000002156 27 6 0.000000117 0.000001421 -0.000001225 28 6 0.000000115 -0.000000497 -0.000002015 29 6 -0.000000662 0.000002199 -0.000001127 30 6 -0.000000549 0.000001113 -0.000001124 31 6 0.000000093 0.000002418 -0.000001427 32 1 0.000000268 -0.000001393 -0.000001718 33 1 0.000000202 -0.000001493 0.000001445 34 1 0.000000552 -0.000002472 0.000001241 35 1 -0.000000324 0.000001937 -0.000002440 36 1 -0.000000267 0.000001499 -0.000002742 37 1 0.000000065 0.000000592 -0.000004039 38 1 -0.000000622 0.000001430 0.000001893 39 1 -0.000000765 0.000002981 0.000000780 40 1 0.000000326 -0.000001611 0.000000077 41 1 -0.000000738 0.000003480 0.000001005 42 1 0.000000595 -0.000003216 0.000003516 43 1 0.000000907 -0.000003772 -0.000001934 44 1 -0.000000730 0.000001063 0.000006293 45 1 0.000000725 -0.000002469 -0.000002303 46 1 -0.000000318 0.000002018 -0.000000824 47 1 0.000000325 -0.000001077 -0.000002147 48 1 -0.000000664 0.000003385 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006293 RMS 0.000001732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000170 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 9.09D-11 DEPred=-1.57D-10 R=-5.80D-01 Trust test=-5.80D-01 RLast= 2.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27952 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.42863003D-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: 0.48364 0.51636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29666 -0.00000 0.00000 -0.00000 0.00000 3.29666 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 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3.13855 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D98 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13349 -0.00000 -0.00000 0.00000 -0.00000 -3.13349 D102 0.02103 -0.00000 0.00000 0.00000 0.00000 0.02103 D103 0.00803 -0.00000 -0.00000 0.00000 -0.00000 0.00803 D104 -3.12064 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13520 0.00000 0.00000 -0.00000 0.00000 3.13520 D106 -0.00350 0.00000 0.00000 -0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 -0.00000 0.00000 -0.00000 3.12441 D112 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13413 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00435 0.00000 0.00000 -0.00000 0.00000 -0.00435 D121 0.00264 -0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.265971D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758145 -1.550306 2.613079 2 9 0 -3.555614 -0.925024 1.740177 3 9 0 -6.938605 -0.986845 -1.491787 4 8 0 -0.783436 0.307229 -1.221451 5 7 0 -2.204301 2.004691 0.784742 6 7 0 1.569333 -1.036744 0.238594 7 7 0 -1.995062 2.742712 -0.324996 8 7 0 -3.830333 3.466207 0.764839 9 7 0 8.697201 0.779697 -1.731436 10 6 0 -1.506733 -0.179320 -0.116433 11 6 0 -0.867503 -1.537615 0.291232 12 6 0 -1.388180 0.834152 1.047302 13 6 0 -2.976252 -0.397462 -0.489807 14 6 0 -0.783611 -2.491069 -0.903386 15 6 0 0.498871 -1.349219 0.899693 16 6 0 -3.934660 -0.764722 0.452972 17 6 0 -3.420182 -0.237156 -1.803057 18 6 0 2.669309 -0.932498 1.066494 19 6 0 -5.270039 -0.968897 0.152542 20 6 0 -4.751896 -0.432990 -2.158296 21 6 0 -3.307217 2.438496 1.413054 22 6 0 2.416503 -1.173512 2.389546 23 6 0 -5.651691 -0.795596 -1.169267 24 6 0 3.974117 -0.574155 0.479267 25 6 0 -2.993957 3.608051 -0.292439 26 6 0 5.158255 -0.666227 1.223049 27 6 0 4.034617 -0.132311 -0.848720 28 6 0 6.375561 -0.316879 0.660499 29 6 0 5.247463 0.218045 -1.422673 30 6 0 6.421288 0.127421 -0.666592 31 6 0 7.681975 0.488712 -1.256322 32 1 0 -1.519287 -1.969162 1.058013 33 1 0 -0.343924 1.144508 1.132477 34 1 0 -1.719442 0.407360 1.993843 35 1 0 -0.125531 -2.073321 -1.666003 36 1 0 -1.773760 -2.651123 -1.336057 37 1 0 -0.383514 -3.455221 -0.582709 38 1 0 -1.026870 1.241973 -1.341459 39 1 0 -2.694986 0.040055 -2.559042 40 1 0 -5.980304 -1.249724 0.919914 41 1 0 -5.093371 -0.309564 -3.178831 42 1 0 -3.675331 1.985415 2.323093 43 1 0 3.095838 -1.143229 3.228491 44 1 0 -3.115453 4.364832 -1.054032 45 1 0 5.135465 -1.024470 2.246415 46 1 0 3.117835 -0.065197 -1.422357 47 1 0 7.289697 -0.391331 1.238496 48 1 0 5.291175 0.562149 -2.449892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445386 0.000000 3 F 8.741131 4.679107 0.000000 4 O 4.531063 4.239653 6.295539 0.000000 5 N 4.975631 3.364837 6.045288 2.987482 0.000000 6 N 2.561240 5.341564 8.682264 3.077908 4.877389 7 N 5.885783 4.489158 6.301556 2.864131 1.349064 8 N 7.045249 4.506624 5.880764 4.817476 2.186413 9 N 9.345177 12.848721 15.737107 9.506092 11.254977 10 C 3.802567 2.863737 5.661177 1.407464 2.463457 11 C 2.834408 3.114587 6.351440 2.387201 3.818182 12 C 3.569876 2.876203 6.369476 2.406368 1.450914 13 C 4.990258 2.363643 4.129355 2.416679 2.826786 14 C 3.953172 4.138227 6.363400 2.816317 5.007993 15 C 1.744520 4.162356 7.820904 2.981172 4.309184 16 C 5.225478 1.351396 3.585403 3.725987 3.282356 17 C 6.219730 3.611926 3.610848 2.754461 3.633312 18 C 2.534987 6.261275 9.942825 4.323548 5.697240 19 C 6.536917 2.337041 2.342702 4.862711 4.317482 20 C 7.373938 4.107466 2.352166 4.144186 4.592820 21 C 5.820462 3.388506 5.775642 4.225208 1.341412 22 C 1.715252 6.012454 10.130036 5.046930 5.833370 23 C 7.480757 3.588196 1.340426 4.991879 4.852242 24 C 3.981017 7.642633 11.096975 5.128702 6.701986 25 C 7.009205 4.999576 6.173472 4.079816 2.086778 26 C 4.698377 8.733035 12.401901 6.498222 7.844307 27 C 4.972930 8.058684 11.025215 4.852397 6.794047 28 C 6.073654 10.008186 13.503637 7.428492 8.889273 29 C 6.290337 9.423608 12.245685 6.034914 7.974558 30 C 6.755900 10.316915 13.431652 7.228295 8.946021 31 C 8.189583 11.715846 14.696736 8.467427 10.207967 32 H 2.789331 2.387927 6.069220 3.304450 4.041711 33 H 3.266307 3.868748 7.410752 2.536767 2.078903 34 H 3.217817 2.282788 6.429082 3.350261 2.061184 35 H 4.400565 4.968513 6.901359 2.509479 5.192073 36 H 4.818508 3.951915 5.428600 3.121814 5.134176 37 H 3.891677 4.675458 7.063180 3.837181 5.915727 38 H 5.159600 4.537279 6.319719 0.973349 2.547315 39 H 6.419050 4.489470 4.494648 2.348309 3.909151 40 H 6.954413 2.580191 2.608400 5.832408 4.986751 41 H 8.326218 5.190388 2.590312 4.773605 5.423321 42 H 5.678127 2.970652 5.834089 4.872695 2.128573 43 H 2.451377 6.819421 11.090334 6.079028 6.631198 44 H 7.965006 5.998659 6.591553 4.682998 3.127547 45 H 4.424011 8.706378 12.639570 6.988055 8.073690 46 H 4.904939 7.434772 10.098824 3.924153 6.122161 47 H 6.774501 10.870017 14.500126 8.468459 9.802184 48 H 7.116494 9.901213 12.364662 6.202818 8.290111 6 7 8 9 10 6 N 0.000000 7 N 5.225594 0.000000 8 N 7.050524 2.253753 0.000000 9 N 7.614918 10.961569 13.053269 0.000000 10 C 3.213005 2.969887 4.411986 10.375366 0.000000 11 C 2.488335 4.469041 5.834458 10.047123 1.555562 12 C 3.591817 2.427778 3.601612 10.461322 1.547727 13 C 4.647751 3.294023 4.151087 11.798172 1.531823 14 C 2.992578 5.403204 6.895986 10.063268 2.546839 15 C 1.296372 4.946056 6.476768 8.869483 2.534487 16 C 5.514879 4.082813 4.243690 12.912040 2.561590 17 C 5.450040 3.618736 4.525176 12.160185 2.551340 18 C 1.380664 6.099162 7.853977 6.862616 4.405215 19 C 6.840249 4.972882 4.702957 14.201787 3.854640 20 C 6.787306 4.587614 4.959610 13.510404 3.842477 21 C 6.102245 2.198889 1.322884 12.519804 3.526192 22 C 2.315815 6.493647 7.949190 7.761745 4.760266 23 C 7.360938 5.157843 5.022059 14.446047 4.320756 24 C 2.460670 6.876012 8.792924 5.387731 5.527248 25 C 6.532973 1.321992 1.355537 12.114185 4.072713 26 C 3.739893 8.073862 9.903619 4.831544 6.815670 27 C 2.842161 6.700528 8.798315 4.832249 5.589724 28 C 4.878119 8.966585 10.884985 3.509109 7.921686 29 C 4.226458 7.748097 9.886463 3.508772 6.890815 30 C 5.071105 8.819942 10.876222 2.595985 7.953004 31 C 6.475043 9.979626 12.061666 1.158054 9.283209 32 H 3.328727 4.933642 5.913553 10.941384 2.140798 33 H 3.036024 2.721165 4.204817 9.490892 2.159727 34 H 3.997796 3.302552 3.914442 11.069001 2.200615 35 H 2.752189 5.337380 7.093724 9.272787 2.810005 36 H 4.032619 5.492238 6.787119 11.025783 2.769224 37 H 3.215148 6.409202 7.848733 10.085311 3.494361 38 H 3.798603 2.054948 4.152482 9.742861 1.936758 39 H 5.212550 3.575641 4.906701 11.446132 2.725144 40 H 7.583309 5.776807 5.185213 15.052487 4.715148 41 H 7.523244 5.201949 5.603949 13.909037 4.717967 42 H 6.401959 3.226326 2.155210 13.075646 3.916654 43 H 3.358726 7.324279 8.676884 7.724881 5.770727 44 H 7.266025 2.101913 2.151016 12.363286 4.910843 45 H 4.092529 8.464528 10.136409 5.635980 7.100431 46 H 2.469923 5.935509 8.095163 5.651434 4.806775 47 H 5.842853 9.923381 11.779644 3.488964 8.902694 48 H 4.861741 7.896790 10.098017 3.487767 7.225397 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902279 3.059725 0.000000 15 C 1.507547 2.889613 3.861740 2.489915 0.000000 16 C 3.167172 3.064993 1.393648 3.840454 4.494151 17 C 3.548720 3.660776 1.395492 3.583440 4.888816 18 C 3.670999 4.425454 5.880536 4.269921 2.216366 19 C 4.441284 4.372689 2.449614 4.853868 5.829512 20 C 4.723229 4.816232 2.436807 4.643035 6.145024 21 C 4.797932 2.527923 3.431191 6.002924 5.394129 22 C 3.914101 4.506434 6.162364 4.777037 2.434717 23 C 5.056887 5.074129 2.788933 5.161737 6.512796 24 C 4.940131 5.573170 7.019826 5.312463 3.585361 25 C 5.598247 3.473894 4.010412 6.515993 6.180256 26 C 6.159331 6.718470 8.317230 6.569440 4.720264 27 C 5.225433 5.825434 7.025056 5.364890 4.127870 28 C 7.354491 7.858128 9.422639 7.643728 5.971467 29 C 6.588826 7.107188 8.299312 6.631954 5.513513 30 C 7.537655 8.026499 9.413847 7.669624 6.301486 31 C 8.921574 9.364492 10.722437 8.981637 7.721617 32 H 1.094993 2.806399 2.643622 2.158864 2.117158 33 H 2.859303 1.092724 3.455232 4.189926 2.642568 34 H 2.721693 1.089874 2.897556 4.203642 3.033751 35 H 2.160619 4.172494 3.509780 1.090490 2.738065 36 H 2.170086 4.239837 2.690932 1.092345 3.443601 37 H 2.162228 4.697341 4.010089 1.092016 2.722382 38 H 3.227567 2.450111 2.685731 3.766522 3.750324 39 H 3.735345 3.917148 2.133604 3.577869 4.908529 40 H 5.159347 5.044440 3.426075 5.645439 6.479971 41 H 5.604231 5.735567 3.423561 5.339536 6.999172 42 H 4.942075 2.860788 3.752228 6.229857 5.528998 43 H 4.948848 5.364144 7.159063 5.825735 3.494276 44 H 6.457700 4.456991 4.797620 7.243173 7.037809 45 H 6.334168 6.888417 8.583706 6.863499 4.839124 46 H 4.581192 5.216532 6.173973 4.623361 3.728216 47 H 8.291633 8.766066 10.410417 8.612482 6.866414 48 H 7.060600 7.544411 8.550622 6.972578 6.151359 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634528 6.767550 0.000000 19 C 1.383901 2.789585 7.991863 0.000000 20 C 2.756200 1.392123 8.106976 2.428094 0.000000 21 C 3.402358 4.185122 6.870413 4.129392 4.804900 22 C 6.652420 7.247177 1.368381 8.008057 8.521571 23 C 2.362373 2.386038 8.617216 1.386676 1.385386 24 C 7.911116 7.745853 1.475048 9.258347 9.117015 25 C 4.534501 4.153223 7.384841 5.130986 4.785581 26 C 9.125997 9.106646 2.508039 10.487464 10.473728 27 C 8.099612 7.516368 2.484433 9.395692 8.888656 28 C 10.322029 10.101092 3.778905 11.674894 11.479520 29 C 9.423123 8.687921 3.763852 10.700840 10.047495 30 C 10.454424 9.913577 4.266656 11.771152 11.286242 31 C 11.808428 11.139286 5.704571 13.109698 12.500569 32 H 2.766003 3.846943 4.314984 3.986044 4.811884 33 H 4.123138 4.470987 3.660312 5.449161 5.722578 34 H 2.941981 4.210033 4.681488 4.229801 5.209820 35 H 4.551038 3.774257 4.071750 5.567120 4.933183 36 H 3.380624 2.959059 5.335428 4.155692 3.803351 37 H 4.574063 4.589830 4.289957 5.531774 5.540677 38 H 3.962581 2.851113 4.918160 5.012432 4.165158 39 H 3.355098 1.083637 6.547216 3.873186 2.148312 40 H 2.153584 3.872220 8.656670 1.082682 3.413417 41 H 3.839240 2.167384 8.869613 3.400585 1.083204 42 H 3.335844 4.693617 7.095613 3.997792 5.204855 43 H 7.568003 8.282268 2.213722 8.915141 9.545094 44 H 5.408740 4.672493 8.125380 5.877646 5.188105 45 H 9.249382 9.498273 2.735434 10.614231 10.840259 46 H 7.331021 6.551349 2.673530 8.582156 7.912619 47 H 11.258003 11.134466 4.655150 12.619819 12.511590 48 H 9.762337 8.771832 4.633909 10.984353 10.096465 21 22 23 24 25 21 C 0.000000 22 C 6.838210 0.000000 23 C 4.756499 8.826308 0.000000 24 C 7.935102 2.536642 9.768463 0.000000 25 C 2.091578 7.702563 5.217709 8.163359 0.000000 26 C 9.018848 3.022459 11.072255 1.401382 9.328704 27 C 8.101062 3.766797 9.714281 1.400870 7.981266 28 C 10.095278 4.404267 12.175057 2.421977 10.202992 29 C 9.281934 4.948109 10.949121 2.422059 8.982793 30 C 10.213217 5.202952 12.118641 2.791746 10.044979 31 C 11.475607 6.616686 13.395659 4.229677 11.163998 32 H 4.769716 4.230423 4.838883 5.697234 5.924836 33 H 3.245648 3.817512 6.102001 4.693183 3.888715 34 H 2.642699 4.445422 5.187962 5.972765 4.134719 35 H 6.321409 4.870223 5.693661 4.863825 6.510955 36 H 5.984423 5.798427 4.302226 6.375523 6.461833 37 H 6.875100 4.677669 5.930543 5.330786 7.535813 38 H 3.770808 5.622436 5.056710 5.623454 3.250877 39 H 4.680266 7.217243 3.372224 7.354285 4.237625 40 H 4.581653 8.524787 2.163075 9.987044 5.829756 41 H 5.641594 9.388899 2.141564 9.781157 5.299670 42 H 1.081186 6.862483 4.882274 8.274366 3.152496 43 H 7.558021 1.079927 9.796957 2.941674 8.488652 44 H 3.135930 8.551843 5.751156 8.775340 1.080509 45 H 9.163269 2.726803 11.317332 2.162018 9.695026 46 H 7.455825 4.031232 8.803529 2.146726 7.219658 47 H 10.969639 5.068011 13.169672 3.406306 11.139675 48 H 9.611211 5.890366 11.100891 3.406729 9.087108 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805472 6.152683 8.075685 7.531706 8.391820 33 H 5.793181 4.972629 6.892743 6.216972 7.073840 34 H 7.003529 6.440544 8.235982 7.761842 8.569000 35 H 6.184248 4.662864 7.124738 5.846249 6.978748 36 H 7.651253 6.349737 8.708982 7.585329 8.679130 37 H 6.461459 5.534652 7.555121 6.775421 7.690754 38 H 6.962305 5.267836 7.825206 6.357852 7.561265 39 H 8.745081 6.945680 9.631598 8.025305 9.311039 40 H 11.157950 10.231096 12.393745 11.563080 12.578275 41 H 11.162418 9.422367 12.094499 10.502157 11.793628 42 H 9.288355 8.601655 10.444387 9.837206 10.692617 43 H 2.915972 4.304290 4.246648 5.302442 5.276821 44 H 9.947406 8.449257 10.720885 9.341846 10.442948 45 H 1.084498 3.404067 2.133929 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801046 0.000000 33 H 8.399493 3.328958 0.000000 34 H 9.947704 2.561971 1.782522 0.000000 35 H 8.227332 3.061646 4.270083 4.699873 0.000000 36 H 9.963727 2.502279 4.748148 4.521671 1.777465 37 H 9.003359 2.488036 4.909270 4.831444 1.774748 38 H 8.741774 4.038729 2.568321 3.507203 3.450930 39 H 10.468032 4.301431 4.513826 4.670692 3.444703 40 H 13.943315 4.520767 6.127504 4.696190 6.453189 41 H 12.943830 5.786120 6.577153 6.217229 5.484425 42 H 12.001697 4.678421 3.636339 2.534594 6.707258 43 H 6.618869 5.166480 4.632383 5.207264 5.932820 44 H 11.473868 6.864980 4.778355 5.186518 7.124882 45 H 4.587330 6.825721 5.997419 7.007401 6.639667 46 H 4.600626 5.592872 4.469266 5.940789 3.822479 47 H 2.674411 8.950995 7.787311 9.075959 8.139460 48 H 2.673186 8.068167 6.702750 8.301776 6.074610 36 37 38 39 40 36 H 0.000000 37 H 1.773948 0.000000 38 H 3.964098 4.801379 0.000000 39 H 3.096255 4.633115 2.389504 0.000000 40 H 4.974770 6.200496 5.988228 4.955803 0.000000 41 H 4.460777 6.230389 4.724366 2.501724 4.297704 42 H 6.205065 6.991442 4.582139 5.346096 4.212830 43 H 6.842647 5.654771 6.600784 8.272203 9.365747 44 H 7.148657 8.296918 3.767895 4.598428 6.605079 45 H 7.950943 6.661203 7.482244 9.248870 11.196904 46 H 5.533730 4.945373 4.346701 5.923852 9.469185 47 H 9.689233 8.460637 8.859409 10.691178 13.301551 48 H 7.840858 7.199148 6.450463 8.003953 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127718 0.000000 43 H 10.431294 7.513780 0.000000 44 H 5.502446 4.168940 9.341245 0.000000 45 H 11.600580 9.311037 2.266860 10.393034 0.000000 46 H 8.400525 8.023746 4.774203 7.656023 4.295453 47 H 13.147617 11.271961 4.702540 11.668072 2.461194 48 H 10.446532 10.256963 6.322329 9.331677 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617348 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6320002749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000002 -0.000000 -0.000004 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3360 2949. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000740 -0.000003131 -0.000001971 2 9 0.000000537 -0.000002448 -0.000000107 3 9 -0.000000284 0.000001252 0.000000641 4 8 -0.000000241 0.000001435 0.000000664 5 7 0.000000222 -0.000001084 0.000003228 6 7 0.000000003 -0.000000213 -0.000001463 7 7 -0.000000500 0.000000210 0.000004036 8 7 -0.000000149 -0.000001239 0.000005353 9 7 -0.000000547 0.000002695 -0.000001146 10 6 -0.000000080 0.000000064 0.000000189 11 6 0.000000287 -0.000000487 -0.000001570 12 6 0.000000181 -0.000001429 0.000001533 13 6 -0.000000032 0.000000307 0.000000430 14 6 -0.000000026 0.000001051 -0.000002683 15 6 0.000000412 -0.000001110 -0.000001771 16 6 0.000000159 -0.000000860 0.000000160 17 6 -0.000000496 0.000001911 0.000000621 18 6 0.000000483 -0.000001112 -0.000001724 19 6 0.000000080 -0.000000635 0.000000241 20 6 -0.000000507 0.000002268 0.000000776 21 6 0.000000112 -0.000002020 0.000003798 22 6 0.000000646 -0.000002733 -0.000002013 23 6 -0.000000242 0.000001008 0.000000565 24 6 0.000000159 -0.000000321 -0.000001554 25 6 -0.000000165 0.000000142 0.000005205 26 6 0.000000324 -0.000001104 -0.000002065 27 6 -0.000000165 0.000001350 -0.000001105 28 6 0.000000148 -0.000000405 -0.000001873 29 6 -0.000000440 0.000002109 -0.000000995 30 6 -0.000000249 0.000001259 -0.000001386 31 6 -0.000000254 0.000002157 -0.000001291 32 1 0.000000381 -0.000001419 -0.000001858 33 1 0.000000193 -0.000001465 0.000001576 34 1 0.000000476 -0.000002562 0.000001084 35 1 -0.000000286 0.000002006 -0.000002402 36 1 -0.000000171 0.000001477 -0.000002696 37 1 0.000000100 0.000000656 -0.000004029 38 1 -0.000000489 0.000001490 0.000001881 39 1 -0.000000659 0.000002927 0.000000843 40 1 0.000000322 -0.000001604 0.000000107 41 1 -0.000000773 0.000003481 0.000001035 42 1 0.000000469 -0.000003135 0.000003504 43 1 0.000000930 -0.000003744 -0.000002044 44 1 -0.000000629 0.000001058 0.000006245 45 1 0.000000669 -0.000002381 -0.000002419 46 1 -0.000000337 0.000001957 -0.000000777 47 1 0.000000355 -0.000000995 -0.000002203 48 1 -0.000000665 0.000003369 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000050 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -1.21D-10 DEPred=-1.27D-10 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27952 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.48081955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Quartic linear search produced a step of 0.08939. Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29666 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 -0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87575 A3 2.09782 0.00000 -0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 -0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 -0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 0.00000 -0.00000 0.00000 0.00000 1.92744 A22 1.89917 -0.00000 -0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 -0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 -0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 -0.00000 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1.92124 A58 2.10960 -0.00000 -0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 0.00000 -0.00000 0.00000 0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 0.00000 -0.00000 0.00000 0.00000 2.11788 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A66 2.00085 -0.00000 -0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 -0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A73 2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 -0.00000 -0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 0.00000 -0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 -0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 -0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 -0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 -0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09166 -0.00000 -0.00000 0.00000 -0.00000 2.09166 A84 3.14175 0.00000 -0.00000 -0.00000 -0.00000 3.14175 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13845 -0.00000 -0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00611 -0.00000 -0.00000 0.00000 0.00000 -0.00611 D4 3.12663 0.00000 -0.00000 0.00000 0.00000 3.12664 D5 -2.90048 -0.00000 -0.00000 -0.00000 -0.00001 -2.90048 D6 -0.82161 -0.00000 -0.00000 -0.00001 -0.00001 -0.82162 D7 1.30043 0.00000 -0.00000 -0.00000 -0.00000 1.30042 D8 3.02897 0.00000 -0.00000 0.00000 0.00000 3.02897 D9 0.01399 0.00000 0.00000 -0.00000 0.00000 0.01399 D10 -1.01983 0.00000 -0.00000 0.00001 0.00001 -1.01982 D11 1.05758 0.00000 -0.00000 0.00001 0.00001 1.05758 D12 3.12689 -0.00000 -0.00000 0.00001 0.00000 3.12689 D13 1.96659 -0.00000 -0.00000 0.00001 0.00001 1.96659 D14 -2.23920 -0.00000 -0.00000 0.00001 0.00001 -2.23919 D15 -0.16989 -0.00000 -0.00000 0.00001 0.00001 -0.16988 D16 -0.01980 -0.00000 -0.00000 -0.00000 -0.00000 -0.01981 D17 3.12901 0.00000 -0.00000 0.00000 0.00000 3.12901 D18 -3.01909 -0.00000 0.00000 -0.00001 -0.00000 -3.01909 D19 0.12972 0.00000 0.00000 -0.00000 -0.00000 0.12972 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14040 0.00000 0.00000 0.00000 0.00000 3.14041 D22 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13489 -0.00000 -0.00000 -0.00000 -0.00000 -3.13490 D24 -0.00405 -0.00000 -0.00000 0.00000 0.00000 -0.00405 D25 3.13233 -0.00000 -0.00000 -0.00000 -0.00000 3.13233 D26 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D27 -3.13323 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92922 -0.00000 -0.00000 -0.00001 -0.00001 -0.92923 D31 1.22421 -0.00000 -0.00000 -0.00001 -0.00001 1.22420 D32 -3.00948 -0.00000 -0.00000 -0.00001 -0.00001 -3.00949 D33 -2.99531 -0.00000 -0.00000 -0.00001 -0.00001 -2.99532 D34 -0.84187 -0.00000 -0.00000 -0.00001 -0.00001 -0.84188 D35 1.20762 -0.00000 -0.00000 -0.00001 -0.00001 1.20761 D36 1.16472 -0.00000 -0.00000 -0.00001 -0.00001 1.16471 D37 -2.96503 -0.00000 -0.00000 -0.00001 -0.00001 -2.96504 D38 -0.91554 -0.00000 -0.00000 -0.00001 -0.00001 -0.91555 D39 1.29046 -0.00000 0.00000 0.00000 0.00000 1.29046 D40 -0.78996 -0.00000 0.00000 -0.00000 0.00000 -0.78996 D41 -2.90126 0.00000 0.00000 0.00000 0.00000 -2.90126 D42 -2.94496 0.00000 0.00000 -0.00000 0.00000 -2.94496 D43 1.25780 0.00000 0.00000 -0.00000 -0.00000 1.25780 D44 -0.85350 0.00000 0.00000 -0.00000 0.00000 -0.85350 D45 -0.83213 -0.00000 0.00000 -0.00000 -0.00000 -0.83213 D46 -2.91256 -0.00000 0.00000 -0.00000 -0.00000 -2.91256 D47 1.25933 -0.00000 0.00000 -0.00000 -0.00000 1.25933 D48 -3.04281 -0.00000 -0.00000 -0.00000 -0.00000 -3.04281 D49 0.09998 -0.00000 -0.00000 0.00000 0.00000 0.09998 D50 1.18203 -0.00000 -0.00000 -0.00000 -0.00000 1.18203 D51 -1.95837 -0.00000 -0.00000 0.00000 0.00000 -1.95837 D52 -0.93679 -0.00000 -0.00000 -0.00000 -0.00000 -0.93679 D53 2.20600 0.00000 -0.00000 0.00000 0.00000 2.20600 D54 1.10603 0.00000 -0.00000 -0.00000 -0.00000 1.10602 D55 -0.99514 0.00000 -0.00000 -0.00000 -0.00000 -0.99514 D56 -3.08741 0.00000 -0.00000 -0.00000 -0.00000 -3.08742 D57 -1.06320 -0.00000 -0.00000 -0.00000 -0.00000 -1.06321 D58 3.11882 -0.00000 -0.00000 -0.00000 -0.00000 3.11882 D59 1.02654 -0.00000 -0.00000 -0.00000 -0.00000 1.02654 D60 -3.12898 -0.00000 -0.00000 -0.00000 -0.00000 -3.12898 D61 1.05305 -0.00000 -0.00000 -0.00000 -0.00000 1.05304 D62 -1.03923 -0.00000 -0.00000 -0.00000 -0.00000 -1.03923 D63 1.86193 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0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 0.00000 0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00515 D86 -3.12667 -0.00000 0.00000 -0.00000 -0.00000 -3.12667 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95732 0.00000 0.00000 -0.00002 -0.00001 -2.95734 D90 0.18434 0.00000 0.00000 -0.00002 -0.00001 0.18432 D91 0.19240 -0.00000 0.00000 -0.00002 -0.00002 0.19238 D92 -2.94913 -0.00000 0.00000 -0.00002 -0.00002 -2.94914 D93 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14003 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13349 -0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 0.00000 -0.00000 -0.00000 0.02102 D103 0.00803 -0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 0.00000 0.00000 -0.00000 -0.00000 -3.12064 D105 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 -0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 -0.00000 0.00000 0.00000 3.13816 D109 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 -0.00000 0.00000 0.00000 3.12441 D112 -0.01065 -0.00000 -0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.157227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758150 -1.550281 2.613086 2 9 0 -3.555626 -0.925036 1.740167 3 9 0 -6.938589 -0.986871 -1.491828 4 8 0 -0.783432 0.307251 -1.221433 5 7 0 -2.204322 2.004694 0.784762 6 7 0 1.569335 -1.036733 0.238597 7 7 0 -1.995084 2.742720 -0.324972 8 7 0 -3.830357 3.466207 0.764865 9 7 0 8.697211 0.779645 -1.731463 10 6 0 -1.506735 -0.179308 -0.116423 11 6 0 -0.867500 -1.537602 0.291239 12 6 0 -1.388197 0.834158 1.047319 13 6 0 -2.976250 -0.397457 -0.489809 14 6 0 -0.783606 -2.491054 -0.903379 15 6 0 0.498874 -1.349202 0.899699 16 6 0 -3.934662 -0.764730 0.452959 17 6 0 -3.420170 -0.237149 -1.803063 18 6 0 2.669314 -0.932485 1.066495 19 6 0 -5.270037 -0.968915 0.152517 20 6 0 -4.751879 -0.432992 -2.158314 21 6 0 -3.307240 2.438494 1.413075 22 6 0 2.416508 -1.173493 2.389549 23 6 0 -5.651679 -0.795611 -1.169294 24 6 0 3.974122 -0.574152 0.479264 25 6 0 -2.993981 3.608058 -0.292413 26 6 0 5.158259 -0.666210 1.223049 27 6 0 4.034624 -0.132336 -0.848733 28 6 0 6.375566 -0.316876 0.660493 29 6 0 5.247471 0.218007 -1.422692 30 6 0 6.421295 0.127397 -0.666607 31 6 0 7.681983 0.488673 -1.256344 32 1 0 -1.519282 -1.969151 1.058021 33 1 0 -0.343943 1.144518 1.132504 34 1 0 -1.719462 0.407358 1.993856 35 1 0 -0.125530 -2.073302 -1.665998 36 1 0 -1.773756 -2.651113 -1.336048 37 1 0 -0.383504 -3.455204 -0.582705 38 1 0 -1.026875 1.241993 -1.341440 39 1 0 -2.694970 0.040073 -2.559040 40 1 0 -5.980307 -1.249753 0.919881 41 1 0 -5.093346 -0.309564 -3.178851 42 1 0 -3.675352 1.985409 2.323113 43 1 0 3.095844 -1.143211 3.228492 44 1 0 -3.115478 4.364841 -1.054002 45 1 0 5.135468 -1.024430 2.246423 46 1 0 3.117843 -0.065232 -1.422372 47 1 0 7.289701 -0.391317 1.238493 48 1 0 5.291184 0.562090 -2.449917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445400 0.000000 3 F 8.741140 4.679107 0.000000 4 O 4.531052 4.239653 6.295539 0.000000 5 N 4.975626 3.364839 6.045296 2.987484 0.000000 6 N 2.561240 5.341574 8.682259 3.077905 4.877403 7 N 5.885775 4.489156 6.301558 2.864132 1.349064 8 N 7.045244 4.506629 5.880788 4.817482 2.186414 9 N 9.345178 12.848741 15.737097 9.506097 11.255023 10 C 3.802563 2.863737 5.661177 1.407464 2.463458 11 C 2.834408 3.114586 6.351437 2.387201 3.818183 12 C 3.569870 2.876204 6.369479 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826789 14 C 3.953175 4.138217 6.363383 2.816322 5.007995 15 C 1.744520 4.162364 7.820904 2.981166 4.309188 16 C 5.225488 1.351396 3.585403 3.725987 3.282359 17 C 6.219730 3.611926 3.610847 2.754460 3.633316 18 C 2.534987 6.261291 9.942824 4.323542 5.697256 19 C 6.536928 2.337042 2.342702 4.862711 4.317488 20 C 7.373941 4.107466 2.352166 4.144185 4.592827 21 C 5.820459 3.388513 5.775662 4.225213 1.341412 22 C 1.715252 6.012472 10.130042 5.046921 5.833377 23 C 7.480764 3.588196 1.340426 4.991879 4.852249 24 C 3.981017 7.642650 11.096972 5.128700 6.702011 25 C 7.009198 4.999576 6.173483 4.079819 2.086778 26 C 4.698377 8.733052 12.401899 6.498216 7.844324 27 C 4.972931 8.058702 11.025207 4.852403 6.794090 28 C 6.073654 10.008203 13.503633 7.428489 8.889298 29 C 6.290338 9.423627 12.245675 6.034921 7.974605 30 C 6.755901 10.316934 13.431644 7.228297 8.946060 31 C 8.189584 11.715865 14.696727 8.467431 10.208010 32 H 2.789332 2.387927 6.069224 3.304451 4.041707 33 H 3.266293 3.868749 7.410755 2.536767 2.078903 34 H 3.217819 2.282790 6.429086 3.350262 2.061184 35 H 4.400568 4.968504 6.901335 2.509483 5.192076 36 H 4.818510 3.951898 5.428578 3.121826 5.134176 37 H 3.891681 4.675451 7.063166 3.837185 5.915728 38 H 5.159591 4.537278 6.319716 0.973349 2.547318 39 H 6.419046 4.489470 4.494647 2.348309 3.909155 40 H 6.954427 2.580191 2.608400 5.832409 4.986757 41 H 8.326218 5.190388 2.590311 4.773605 5.423328 42 H 5.678127 2.970665 5.834118 4.872701 2.128573 43 H 2.451377 6.819441 11.090343 6.079018 6.631206 44 H 7.964998 5.998659 6.591562 4.683002 3.127547 45 H 4.424011 8.706393 12.639571 6.988045 8.073696 46 H 4.904940 7.434790 10.098814 3.924165 6.122212 47 H 6.774501 10.870034 14.500123 8.468454 9.802204 48 H 7.116496 9.901232 12.364650 6.202829 8.290168 6 7 8 9 10 6 N 0.000000 7 N 5.225607 0.000000 8 N 7.050539 2.253753 0.000000 9 N 7.614918 10.961617 13.053322 0.000000 10 C 3.213009 2.969887 4.411991 10.375377 0.000000 11 C 2.488334 4.469040 5.834462 10.047121 1.555562 12 C 3.591832 2.427778 3.601612 10.461359 1.547727 13 C 4.647752 3.294021 4.151097 11.798176 1.531823 14 C 2.992573 5.403206 6.895991 10.063254 2.546839 15 C 1.296372 4.946057 6.476773 8.869483 2.534488 16 C 5.514882 4.082811 4.243700 12.912049 2.561590 17 C 5.450034 3.618735 4.525191 12.160177 2.551340 18 C 1.380665 6.099174 7.853992 6.862616 4.405219 19 C 6.840251 4.972882 4.702974 14.201791 3.854640 20 C 6.787299 4.587614 4.959630 13.510392 3.842477 21 C 6.102260 2.198889 1.322884 12.519853 3.526197 22 C 2.315814 6.493651 7.949198 7.761746 4.760266 23 C 7.360934 5.157844 5.022080 14.446041 4.320756 24 C 2.460670 6.876035 8.792949 5.387731 5.527254 25 C 6.532986 1.321992 1.355537 12.114237 4.072715 26 C 3.739894 8.073877 9.903636 4.831544 6.815673 27 C 2.842159 6.700572 8.798360 4.832249 5.589736 28 C 4.878119 8.966608 10.885012 3.509109 7.921692 29 C 4.226457 7.748147 9.886514 3.508772 6.890827 30 C 5.071105 8.819981 10.876264 2.595985 7.953014 31 C 6.475042 9.979670 12.061715 1.158054 9.283219 32 H 3.328726 4.933639 5.913554 10.941382 2.140798 33 H 3.036043 2.721168 4.204816 9.490938 2.159727 34 H 3.997815 3.302552 3.914442 11.069041 2.200615 35 H 2.752186 5.337383 7.093729 9.272775 2.810004 36 H 4.032616 5.492240 6.787124 11.025770 2.769225 37 H 3.215140 6.409203 7.848737 10.085285 3.494362 38 H 3.798607 2.054950 4.152488 9.742881 1.936758 39 H 5.212541 3.575640 4.906714 11.446119 2.725144 40 H 7.583312 5.776807 5.185228 15.052495 4.715148 41 H 7.523234 5.201951 5.603971 13.909017 4.717967 42 H 6.401975 3.226325 2.155210 13.075693 3.916661 43 H 3.358726 7.324284 8.676892 7.724884 5.770728 44 H 7.266036 2.101914 2.151016 12.363341 4.910845 45 H 4.092532 8.464530 10.136412 5.635980 7.100432 46 H 2.469920 5.935563 8.095217 5.651434 4.806791 47 H 5.842853 9.923399 11.779665 3.488964 8.902698 48 H 4.861739 7.896851 10.098081 3.487767 7.225412 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902280 3.059718 0.000000 15 C 1.507546 2.889618 3.861741 2.489914 0.000000 16 C 3.167171 3.064995 1.393648 3.840443 4.494155 17 C 3.548719 3.660778 1.395492 3.583433 4.888813 18 C 3.671000 4.425470 5.880538 4.269918 2.216367 19 C 4.441282 4.372692 2.449614 4.853853 5.829515 20 C 4.723227 4.816234 2.436807 4.643023 6.145022 21 C 4.797935 2.527923 3.431201 6.002927 5.394136 22 C 3.914101 4.506442 6.162368 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161722 6.512796 24 C 4.940130 5.573193 7.019829 5.312456 3.585361 25 C 5.598248 3.473895 4.010415 6.515996 6.180259 26 C 6.159331 6.718487 8.317232 6.569438 4.720265 27 C 5.225431 5.825471 7.025060 5.364875 4.127869 28 C 7.354490 7.858150 9.422641 7.643723 5.971468 29 C 6.588824 7.107228 8.299317 6.631937 5.513512 30 C 7.537653 8.026532 9.413850 7.669612 6.301486 31 C 8.921573 9.364528 10.722441 8.981623 7.721616 32 H 1.094993 2.806393 2.643626 2.158864 2.117158 33 H 2.859302 1.092724 3.455232 4.189930 2.642571 34 H 2.721693 1.089875 2.897557 4.203641 3.033760 35 H 2.160619 4.172498 3.509769 1.090490 2.738066 36 H 2.170086 4.239836 2.690925 1.092345 3.443601 37 H 2.162228 4.697341 4.010085 1.092016 2.722381 38 H 3.227567 2.450113 2.685728 3.766526 3.750321 39 H 3.735344 3.917149 2.133604 3.577867 4.908524 40 H 5.159345 5.044443 3.426075 5.645423 6.479976 41 H 5.604229 5.735569 3.423561 5.339525 6.999168 42 H 4.942079 2.860788 3.752242 6.229861 5.529006 43 H 4.948848 5.364152 7.159068 5.825734 3.494276 44 H 6.457702 4.456992 4.797622 7.243177 7.037811 45 H 6.334170 6.888425 8.583707 6.863503 4.839126 46 H 4.581189 5.216576 6.173979 4.623340 3.728215 47 H 8.291633 8.766085 10.410419 8.612479 6.866415 48 H 7.060598 7.544456 8.550627 6.972557 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634536 6.767545 0.000000 19 C 1.383902 2.789585 7.991869 0.000000 20 C 2.756200 1.392122 8.106971 2.428094 0.000000 21 C 3.402370 4.185135 6.870430 4.129409 4.804917 22 C 6.652431 7.247175 1.368381 8.008068 8.521570 23 C 2.362373 2.386038 8.617216 1.386676 1.385386 24 C 7.911124 7.745847 1.475048 9.258352 9.117007 25 C 4.534504 4.153229 7.384854 5.130992 4.785590 26 C 9.126005 9.106640 2.508039 10.487470 10.473721 27 C 8.099620 7.516362 2.484433 9.395695 8.888646 28 C 10.322038 10.101085 3.778905 11.674900 11.479512 29 C 9.423132 8.687914 3.763852 10.700844 10.047484 30 C 10.454433 9.913569 4.266656 11.771156 11.286232 31 C 11.808437 11.139279 5.704571 13.109702 12.500557 32 H 2.766006 3.846948 4.314984 3.986047 4.811889 33 H 4.123139 4.470988 3.660330 5.449163 5.722579 34 H 2.941983 4.210035 4.681510 4.229804 5.209823 35 H 4.551025 3.774241 4.071748 5.567102 4.933162 36 H 3.380607 2.959055 5.335425 4.155671 3.803340 37 H 4.574055 4.589825 4.289949 5.531762 5.540668 38 H 3.962579 2.851108 4.918162 5.012430 4.165154 39 H 3.355098 1.083637 6.547207 3.873186 2.148312 40 H 2.153584 3.872220 8.656679 1.082682 3.413417 41 H 3.839241 2.167384 8.869604 3.400585 1.083204 42 H 3.335862 4.693635 7.095631 3.997817 5.204878 43 H 7.568016 8.282267 2.213722 8.915155 9.545095 44 H 5.408742 4.672498 8.125392 5.877650 5.188113 45 H 9.249390 9.498268 2.735434 10.614239 10.840255 46 H 7.331029 6.551343 2.673530 8.582159 7.912608 47 H 11.258012 11.134458 4.655150 12.619825 12.511581 48 H 9.762346 8.771824 4.633910 10.984355 10.096452 21 22 23 24 25 21 C 0.000000 22 C 6.838219 0.000000 23 C 4.756518 8.826313 0.000000 24 C 7.935128 2.536643 9.768461 0.000000 25 C 2.091578 7.702567 5.217718 8.163383 0.000000 26 C 9.018867 3.022459 11.072254 1.401382 9.328719 27 C 8.101105 3.766799 9.714277 1.400870 7.981311 28 C 10.095304 4.404267 12.175054 2.421977 10.203017 29 C 9.281983 4.948111 10.949115 2.422059 8.982845 30 C 10.213257 5.202953 12.118636 2.791746 10.045021 31 C 11.475653 6.616688 13.395653 4.229677 11.164046 32 H 4.769716 4.230424 4.838888 5.697234 5.924835 33 H 3.245646 3.817516 6.102003 4.693211 3.888716 34 H 2.642698 4.445438 5.187966 5.972792 4.134719 35 H 6.321413 4.870223 5.693640 4.863820 6.510959 36 H 5.984425 5.798426 4.302207 6.375517 6.461837 37 H 6.875103 4.677666 5.930531 5.330773 7.535816 38 H 3.770813 5.622432 5.056707 5.623461 3.250881 39 H 4.680277 7.217235 3.372224 7.354274 4.237632 40 H 4.581669 8.524801 2.163075 9.987053 5.829762 41 H 5.641612 9.388896 2.141564 9.781144 5.299681 42 H 1.081186 6.862495 4.882299 8.274393 3.152496 43 H 7.558031 1.079927 9.796965 2.941676 8.488657 44 H 3.135929 8.551845 5.751163 8.775362 1.080509 45 H 9.163276 2.726802 11.317333 2.162019 9.695028 46 H 7.455876 4.031234 8.803523 2.146726 7.219713 47 H 10.969661 5.068011 13.169670 3.406306 11.139694 48 H 9.611269 5.890369 11.100884 3.406729 9.087173 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805472 6.152681 8.075684 7.531703 8.391819 33 H 5.793199 4.972676 6.892770 6.217022 7.073880 34 H 7.003552 6.440582 8.236010 7.761882 8.569035 35 H 6.184249 4.662849 7.124735 5.846233 6.978737 36 H 7.651251 6.349724 8.708978 7.585314 8.679120 37 H 6.461453 5.534625 7.555109 6.775392 7.690732 38 H 6.962307 5.267857 7.825212 6.357874 7.561280 39 H 8.745069 6.945669 9.631585 8.025292 9.311026 40 H 11.157960 10.231102 12.393754 11.563086 12.578283 41 H 11.162407 9.422351 12.094485 10.502139 11.793611 42 H 9.288375 8.601696 10.444414 9.837252 10.692657 43 H 2.915971 4.304293 4.246649 5.302445 5.276823 44 H 9.947419 8.449302 10.720909 9.341899 10.442990 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801044 0.000000 33 H 8.399537 3.328950 0.000000 34 H 9.947743 2.561963 1.782522 0.000000 35 H 8.227320 3.061646 4.270092 4.699875 0.000000 36 H 9.963715 2.502278 4.748150 4.521665 1.777465 37 H 9.003335 2.488037 4.909272 4.831443 1.774748 38 H 8.741793 4.038728 2.568325 3.507206 3.450933 39 H 10.468019 4.301436 4.513826 4.670694 3.444691 40 H 13.943322 4.520769 6.127507 4.696194 6.453171 41 H 12.943811 5.786125 6.577155 6.217232 5.484404 42 H 12.001741 4.678422 3.636335 2.534592 6.707263 43 H 6.618872 5.166480 4.632387 5.207280 5.932821 44 H 11.473918 6.864979 4.778357 5.186518 7.124887 45 H 4.587330 6.825723 5.997424 7.007416 6.639674 46 H 4.600625 5.592869 4.469323 5.940831 3.822455 47 H 2.674412 8.950995 7.787332 9.075983 8.139459 48 H 2.673186 8.068164 6.702807 8.301821 6.074588 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964106 4.801382 0.000000 39 H 3.096260 4.633113 2.389499 0.000000 40 H 4.974746 6.200482 5.988227 4.955803 0.000000 41 H 4.460768 6.230380 4.724362 2.501723 4.297704 42 H 6.205067 6.991445 4.582144 5.346111 4.212855 43 H 6.842646 5.654768 6.600780 8.272196 9.365765 44 H 7.148663 8.296922 3.767899 4.598433 6.605083 45 H 7.950948 6.661207 7.482239 9.248859 11.196916 46 H 5.533712 4.945339 4.346731 5.923841 9.469190 47 H 9.689230 8.460628 8.859412 10.691165 13.301561 48 H 7.840839 7.199112 6.450493 8.003941 11.903144 41 42 43 44 45 41 H 0.000000 42 H 6.127741 0.000000 43 H 10.431292 7.513792 0.000000 44 H 5.502455 4.168940 9.341248 0.000000 45 H 11.600572 9.311045 2.266855 10.393034 0.000000 46 H 8.400508 8.023795 4.774208 7.656078 4.295454 47 H 13.147603 11.271983 4.702539 11.668090 2.461194 48 H 10.446511 10.257019 6.322334 9.331745 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894075 0.0617346 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6308035986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2897 1264. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000843 -0.000003286 -0.000001971 2 9 0.000000498 -0.000002418 -0.000000127 3 9 -0.000000312 0.000001312 0.000000688 4 8 -0.000000352 0.000001443 0.000000748 5 7 0.000000075 -0.000001121 0.000003035 6 7 0.000000222 -0.000000288 -0.000001618 7 7 -0.000000355 0.000000162 0.000003942 8 7 -0.000000252 -0.000001418 0.000005198 9 7 -0.000000425 0.000002787 -0.000001208 10 6 -0.000000107 0.000000027 0.000000297 11 6 0.000000140 -0.000000396 -0.000001535 12 6 0.000000173 -0.000001391 0.000001440 13 6 -0.000000098 0.000000398 0.000000381 14 6 -0.000000055 0.000001047 -0.000002725 15 6 0.000000262 -0.000001047 -0.000001656 16 6 0.000000167 -0.000000850 0.000000136 17 6 -0.000000408 0.000001899 0.000000705 18 6 0.000000363 -0.000001225 -0.000001663 19 6 0.000000122 -0.000000598 0.000000267 20 6 -0.000000486 0.000002269 0.000000788 21 6 0.000000222 -0.000002009 0.000004083 22 6 0.000000676 -0.000002627 -0.000001953 23 6 -0.000000275 0.000000943 0.000000604 24 6 0.000000085 -0.000000318 -0.000001665 25 6 -0.000000093 0.000000207 0.000005319 26 6 0.000000410 -0.000001205 -0.000002032 27 6 -0.000000196 0.000001379 -0.000001062 28 6 0.000000293 -0.000000278 -0.000002139 29 6 -0.000000248 0.000002137 -0.000000864 30 6 -0.000000061 0.000001297 -0.000001383 31 6 -0.000000684 0.000001986 -0.000001055 32 1 0.000000433 -0.000001429 -0.000001933 33 1 0.000000211 -0.000001414 0.000001587 34 1 0.000000497 -0.000002583 0.000000995 35 1 -0.000000265 0.000002012 -0.000002407 36 1 -0.000000129 0.000001468 -0.000002673 37 1 0.000000126 0.000000660 -0.000004019 38 1 -0.000000422 0.000001552 0.000001890 39 1 -0.000000670 0.000002886 0.000000841 40 1 0.000000321 -0.000001583 0.000000089 41 1 -0.000000798 0.000003488 0.000001013 42 1 0.000000421 -0.000003148 0.000003478 43 1 0.000000886 -0.000003692 -0.000002086 44 1 -0.000000613 0.000001025 0.000006220 45 1 0.000000637 -0.000002422 -0.000002450 46 1 -0.000000388 0.000001975 -0.000000755 47 1 0.000000300 -0.000001016 -0.000002256 48 1 -0.000000691 0.000003401 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000075 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -4.64D-11 DEPred=-7.16D-12 R= 6.48D+00 Trust test= 6.48D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27952 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.07890971D-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= 2.06676511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 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0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 -0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 0.00000 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-0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 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 0.000064 0.000004 NO Predicted change in Energy=-6.211543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758155 -1.550280 2.613100 2 9 0 -3.555627 -0.925010 1.740178 3 9 0 -6.938590 -0.986865 -1.491814 4 8 0 -0.783427 0.307227 -1.221436 5 7 0 -2.204313 2.004698 0.784735 6 7 0 1.569334 -1.036742 0.238606 7 7 0 -1.995071 2.742709 -0.325009 8 7 0 -3.830353 3.466204 0.764806 9 7 0 8.697195 0.779686 -1.731458 10 6 0 -1.506732 -0.179317 -0.116421 11 6 0 -0.867502 -1.537608 0.291258 12 6 0 -1.388190 0.834164 1.047308 13 6 0 -2.976248 -0.397464 -0.489804 14 6 0 -0.783613 -2.491075 -0.903349 15 6 0 0.498874 -1.349207 0.899713 16 6 0 -3.934662 -0.764719 0.452968 17 6 0 -3.420167 -0.237172 -1.803060 18 6 0 2.669314 -0.932491 1.066501 19 6 0 -5.270038 -0.968900 0.152530 20 6 0 -4.751876 -0.433011 -2.158309 21 6 0 -3.307236 2.438502 1.413034 22 6 0 2.416512 -1.173488 2.389557 23 6 0 -5.651680 -0.795611 -1.169284 24 6 0 3.974119 -0.574153 0.479267 25 6 0 -2.993967 3.608047 -0.292464 26 6 0 5.158272 -0.666323 1.223013 27 6 0 4.034602 -0.132217 -0.848690 28 6 0 6.375577 -0.316977 0.660458 29 6 0 5.247445 0.218139 -1.422648 30 6 0 6.421286 0.127419 -0.666601 31 6 0 7.681971 0.488706 -1.256337 32 1 0 -1.519285 -1.969146 1.058046 33 1 0 -0.343935 1.144523 1.132488 34 1 0 -1.719456 0.407378 1.993851 35 1 0 -0.125537 -2.073334 -1.665975 36 1 0 -1.773764 -2.651137 -1.336014 37 1 0 -0.383512 -3.455222 -0.582664 38 1 0 -1.026866 1.241968 -1.341455 39 1 0 -2.694965 0.040035 -2.559041 40 1 0 -5.980310 -1.249722 0.919897 41 1 0 -5.093343 -0.309595 -3.178848 42 1 0 -3.675354 1.985427 2.323075 43 1 0 3.095851 -1.143190 3.228498 44 1 0 -3.115462 4.364820 -1.054065 45 1 0 5.135495 -1.024645 2.246351 46 1 0 3.117807 -0.065029 -1.422299 47 1 0 7.289725 -0.391505 1.238426 48 1 0 5.291144 0.562317 -2.449842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445410 0.000000 3 F 8.741147 4.679107 0.000000 4 O 4.531057 4.239653 6.295539 0.000000 5 N 4.975641 3.364834 6.045288 2.987482 0.000000 6 N 2.561240 5.341575 8.682259 3.077899 4.877399 7 N 5.885788 4.489153 6.301551 2.864130 1.349064 8 N 7.045262 4.506616 5.880756 4.817474 2.186414 9 N 9.345174 12.848731 15.737088 9.506079 11.254988 10 C 3.802570 2.863737 5.661177 1.407464 2.463457 11 C 2.834408 3.114589 6.351439 2.387201 3.818182 12 C 3.569884 2.876203 6.369477 2.406367 1.450914 13 C 4.990267 2.363643 4.129355 2.416679 2.826786 14 C 3.953171 4.138219 6.363386 2.816323 5.007993 15 C 1.744520 4.162368 7.820906 2.981165 4.309190 16 C 5.225496 1.351396 3.585403 3.725987 3.282354 17 C 6.219735 3.611926 3.610847 2.754460 3.633313 18 C 2.534987 6.261293 9.942824 4.323538 5.697255 19 C 6.536936 2.337041 2.342702 4.862711 4.317481 20 C 7.373946 4.107466 2.352166 4.144185 4.592821 21 C 5.820476 3.388500 5.775641 4.225208 1.341412 22 C 1.715253 6.012477 10.130045 5.046920 5.833382 23 C 7.480771 3.588196 1.340426 4.991879 4.852242 24 C 3.981016 7.642648 11.096969 5.128691 6.702000 25 C 7.009213 4.999571 6.173469 4.079815 2.086778 26 C 4.698378 8.733065 12.401900 6.498225 7.844367 27 C 4.972926 8.058680 11.025197 4.852366 6.794007 28 C 6.073654 10.008212 13.503632 7.428493 8.889327 29 C 6.290333 9.423606 12.245664 6.034886 7.974524 30 C 6.755898 10.316927 13.431638 7.228282 8.946033 31 C 8.189580 11.715856 14.696719 8.467415 10.207977 32 H 2.789332 2.387931 6.069228 3.304451 4.041707 33 H 3.266309 3.868749 7.410753 2.536766 2.078903 34 H 3.217834 2.282790 6.429085 3.350261 2.061184 35 H 4.400565 4.968505 6.901336 2.509482 5.192073 36 H 4.818506 3.951900 5.428582 3.121828 5.134174 37 H 3.891672 4.675455 7.063171 3.837184 5.915726 38 H 5.159598 4.537277 6.319714 0.973349 2.547316 39 H 6.419049 4.489470 4.494648 2.348309 3.909153 40 H 6.954436 2.580191 2.608400 5.832408 4.986749 41 H 8.326223 5.190388 2.590312 4.773605 5.423323 42 H 5.678146 2.970647 5.834091 4.872695 2.128573 43 H 2.451379 6.819447 11.090347 6.079015 6.631207 44 H 7.965012 5.998653 6.591546 4.682997 3.127547 45 H 4.424013 8.706419 12.639574 6.988066 8.073786 46 H 4.904933 7.434753 10.098799 3.924099 6.122069 47 H 6.774503 10.870052 14.500125 8.468467 9.802264 48 H 7.116490 9.901200 12.364634 6.202779 8.290043 6 7 8 9 10 6 N 0.000000 7 N 5.225600 0.000000 8 N 7.050534 2.253753 0.000000 9 N 7.614918 10.961574 13.053282 0.000000 10 C 3.213006 2.969885 4.411983 10.375363 0.000000 11 C 2.488334 4.469040 5.834456 10.047122 1.555562 12 C 3.591829 2.427778 3.601612 10.461333 1.547727 13 C 4.647749 3.294018 4.151081 11.798163 1.531823 14 C 2.992575 5.403204 6.895980 10.063268 2.546839 15 C 1.296372 4.946057 6.476773 8.869482 2.534488 16 C 5.514882 4.082807 4.243681 12.912038 2.561590 17 C 5.450030 3.618733 4.525172 12.160164 2.551339 18 C 1.380664 6.099171 7.853993 6.862614 4.405217 19 C 6.840251 4.972876 4.702948 14.201781 3.854640 20 C 6.787296 4.587610 4.959605 13.510380 3.842477 21 C 6.102257 2.198889 1.322885 12.519819 3.526191 22 C 2.315815 6.493653 7.949207 7.761741 4.760267 23 C 7.360933 5.157839 5.022051 14.446031 4.320756 24 C 2.460670 6.876021 8.792941 5.387730 5.527248 25 C 6.532980 1.321992 1.355537 12.114190 4.072712 26 C 3.739886 8.073920 9.903692 4.831543 6.815683 27 C 2.842169 6.700477 8.798268 4.832248 5.589706 28 C 4.878114 8.966636 10.885052 3.509108 7.921697 29 C 4.226464 7.748052 9.886420 3.508771 6.890799 30 C 5.071105 8.819948 10.876236 2.595985 7.953002 31 C 6.475042 9.979631 12.061679 1.158054 9.283206 32 H 3.328727 4.933639 5.913548 10.941384 2.140798 33 H 3.036041 2.721166 4.204819 9.490908 2.159727 34 H 3.997813 3.302551 3.914442 11.069018 2.200615 35 H 2.752188 5.337379 7.093718 9.272789 2.810003 36 H 4.032617 5.492239 6.787110 11.025784 2.769226 37 H 3.215142 6.409201 7.848728 10.085307 3.494362 38 H 3.798601 2.054947 4.152481 9.742853 1.936758 39 H 5.212536 3.575640 4.906699 11.446104 2.725144 40 H 7.583313 5.776801 5.185202 15.052486 4.715148 41 H 7.523231 5.201946 5.603945 13.909005 4.717967 42 H 6.401973 3.226325 2.155210 13.075665 3.916653 43 H 3.358726 7.324282 8.676900 7.724874 5.770728 44 H 7.266030 2.101914 2.151016 12.363289 4.910842 45 H 4.092516 8.464621 10.136525 5.635982 7.100454 46 H 2.469940 5.935399 8.095058 5.651433 4.806739 47 H 5.842845 9.923460 11.779744 3.488964 8.902712 48 H 4.861750 7.896705 10.097932 3.487766 7.225371 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902280 3.059718 0.000000 15 C 1.507546 2.889620 3.861741 2.489914 0.000000 16 C 3.167173 3.064994 1.393648 3.840445 4.494158 17 C 3.548718 3.660778 1.395492 3.583431 4.888813 18 C 3.670999 4.425469 5.880536 4.269918 2.216366 19 C 4.441284 4.372690 2.449614 4.853855 5.829517 20 C 4.723227 4.816233 2.436807 4.643023 6.145022 21 C 4.797931 2.527923 3.431189 6.002919 5.394137 22 C 3.914101 4.506446 6.162369 4.777035 2.434717 23 C 5.056887 5.074130 2.788933 5.161724 6.512798 24 C 4.940130 5.573184 7.019823 5.312460 3.585360 25 C 5.598246 3.473894 4.010409 6.515991 6.180259 26 C 6.159323 6.718519 8.317238 6.569409 4.720259 27 C 5.225440 5.825407 7.025038 5.364922 4.127874 28 C 7.354484 7.858171 9.422643 7.643703 5.971464 29 C 6.588832 7.107167 8.299295 6.631982 5.513516 30 C 7.537654 8.026511 9.413840 7.669623 6.301485 31 C 8.921574 9.364504 10.722429 8.981637 7.721616 32 H 1.094993 2.806394 2.643627 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189931 2.642574 34 H 2.721694 1.089874 2.897557 4.203641 3.033763 35 H 2.160619 4.172498 3.509767 1.090490 2.738066 36 H 2.170086 4.239837 2.690925 1.092345 3.443600 37 H 2.162228 4.697342 4.010085 1.092016 2.722379 38 H 3.227568 2.450112 2.685728 3.766527 3.750321 39 H 3.735343 3.917150 2.133604 3.577863 4.908522 40 H 5.159348 5.044441 3.426075 5.645427 6.479979 41 H 5.604229 5.735568 3.423561 5.339525 6.999168 42 H 4.942073 2.860788 3.752227 6.229851 5.529007 43 H 4.948849 5.364153 7.159068 5.825736 3.494277 44 H 6.457699 4.456991 4.797616 7.243172 7.037810 45 H 6.334152 6.888492 8.583721 6.863444 4.839114 46 H 4.581207 5.216466 6.173942 4.623428 3.728225 47 H 8.291624 8.766127 10.410428 8.612443 6.866409 48 H 7.060611 7.544366 8.550596 6.972626 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634536 6.767542 0.000000 19 C 1.383901 2.789585 7.991870 0.000000 20 C 2.756200 1.392122 8.106969 2.428094 0.000000 21 C 3.402354 4.185122 6.870431 4.129389 4.804900 22 C 6.652434 7.247175 1.368380 8.008072 8.521571 23 C 2.362373 2.386038 8.617216 1.386676 1.385386 24 C 7.911121 7.745840 1.475048 9.258349 9.117002 25 C 4.534497 4.153222 7.384851 5.130981 4.785580 26 C 9.126013 9.106641 2.508038 10.487476 10.473720 27 C 8.099601 7.516343 2.484433 9.395680 8.888632 28 C 10.322042 10.101083 3.778904 11.674903 11.479509 29 C 9.423112 8.687895 3.763851 10.700828 10.047469 30 C 10.454425 9.913559 4.266655 11.771149 11.286222 31 C 11.808427 11.139266 5.704569 13.109693 12.500546 32 H 2.766010 3.846949 4.314984 3.986051 4.811891 33 H 4.123138 4.470987 3.660330 5.449162 5.722578 34 H 2.941983 4.210035 4.681509 4.229804 5.209823 35 H 4.551025 3.774237 4.071749 5.567102 4.933160 36 H 3.380609 2.959054 5.335425 4.155673 3.803341 37 H 4.574058 4.589824 4.289949 5.531767 5.540670 38 H 3.962578 2.851109 4.918158 5.012428 4.165154 39 H 3.355098 1.083637 6.547202 3.873186 2.148312 40 H 2.153584 3.872220 8.656681 1.082682 3.413417 41 H 3.839240 2.167384 8.869601 3.400585 1.083204 42 H 3.335841 4.693619 7.095634 3.997791 5.204857 43 H 7.568019 8.282266 2.213721 8.915159 9.545096 44 H 5.408734 4.672490 8.125388 5.877639 5.188101 45 H 9.249407 9.498273 2.735432 10.614250 10.840256 46 H 7.330997 6.551314 2.673530 8.582134 7.912587 47 H 11.258023 11.134461 4.655150 12.619834 12.511582 48 H 9.762317 8.771798 4.633909 10.984331 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838228 0.000000 23 C 4.756498 8.826316 0.000000 24 C 7.935121 2.536641 9.768458 0.000000 25 C 2.091578 7.702571 5.217706 8.163369 0.000000 26 C 9.018917 3.022464 11.072256 1.401382 9.328768 27 C 8.101022 3.766789 9.714264 1.400870 7.981212 28 C 10.095340 4.404270 12.175055 2.421976 10.203050 29 C 9.281900 4.948102 10.949101 2.422059 8.982743 30 C 10.213232 5.202948 12.118629 2.791745 10.044986 31 C 11.475622 6.616682 13.395644 4.229676 11.164004 32 H 4.769711 4.230425 4.838891 5.697234 5.924833 33 H 3.245649 3.817521 6.102002 4.693202 3.888716 34 H 2.642699 4.445442 5.187965 5.972786 4.134719 35 H 6.321405 4.870223 5.693639 4.863825 6.510953 36 H 5.984416 5.798426 4.302210 6.375521 6.461832 37 H 6.875097 4.677664 5.930535 5.330779 7.535812 38 H 3.770807 5.622431 5.056705 5.623450 3.250876 39 H 4.680268 7.217234 3.372224 7.354266 4.237627 40 H 4.581649 8.524807 2.163075 9.987052 5.829750 41 H 5.641595 9.388896 2.141564 9.781139 5.299670 42 H 1.081186 6.862506 4.882275 8.274389 3.152496 43 H 7.558038 1.079927 9.796968 2.941671 8.488658 44 H 3.135930 8.551849 5.751150 8.775348 1.080509 45 H 9.163378 2.726816 11.317338 2.162018 9.695131 46 H 7.455733 4.031221 8.803503 2.146726 7.219543 47 H 10.969731 5.068017 13.169674 3.406306 11.139765 48 H 9.611140 5.890357 11.100864 3.406729 9.087014 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437930 32 H 6.805464 6.152691 8.075679 7.531713 8.391820 33 H 5.793241 4.972597 6.892796 6.216948 7.073856 34 H 7.003583 6.440526 8.236030 7.761829 8.569017 35 H 6.184220 4.662901 7.124715 5.846281 6.978750 36 H 7.651224 6.349768 8.708959 7.585356 8.679131 37 H 6.461409 5.534697 7.555079 6.775459 7.690750 38 H 6.962328 5.267795 7.825224 6.357815 7.561257 39 H 8.745068 6.945649 9.631582 8.025272 9.311014 40 H 11.157968 10.231088 12.393759 11.563071 12.578277 41 H 11.162403 9.422339 12.094480 10.502126 11.793601 42 H 9.288426 8.601623 10.444451 9.837179 10.692637 43 H 2.915983 4.304275 4.246653 5.302428 5.276814 44 H 9.947470 8.449197 10.720943 9.341789 10.442952 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801046 0.000000 33 H 8.399509 3.328952 0.000000 34 H 9.947721 2.561965 1.782522 0.000000 35 H 8.227334 3.061646 4.270093 4.699875 0.000000 36 H 9.963728 2.502278 4.748152 4.521666 1.777465 37 H 9.003356 2.488037 4.909274 4.831444 1.774748 38 H 8.741767 4.038729 2.568323 3.507205 3.450932 39 H 10.468005 4.301436 4.513826 4.670694 3.444685 40 H 13.943315 4.520774 6.127505 4.696193 6.453172 41 H 12.943800 5.786127 6.577154 6.217232 5.484401 42 H 12.001716 4.678416 3.636339 2.534593 6.707253 43 H 6.618862 5.166483 4.632387 5.207283 5.932822 44 H 11.473871 6.864977 4.778356 5.186518 7.124879 45 H 4.587331 6.825704 5.997510 7.007481 6.639616 46 H 4.600625 5.592888 4.469185 5.940738 3.822558 47 H 2.674411 8.950985 7.787385 9.076025 8.139423 48 H 2.673186 8.068179 6.702699 8.301742 6.074663 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964108 4.801382 0.000000 39 H 3.096258 4.633110 2.389500 0.000000 40 H 4.974749 6.200489 5.988225 4.955803 0.000000 41 H 4.460769 6.230381 4.724362 2.501723 4.297704 42 H 6.205054 6.991437 4.582138 5.346099 4.212827 43 H 6.842647 5.654769 6.600776 8.272193 9.365771 44 H 7.148657 8.296917 3.767894 4.598428 6.605071 45 H 7.950891 6.661116 7.482284 9.248861 11.196930 46 H 5.533793 4.945466 4.346619 5.923811 9.469166 47 H 9.689195 8.460573 8.859442 10.691165 13.301572 48 H 7.840907 7.199215 6.450403 8.003914 11.903121 41 42 43 44 45 41 H 0.000000 42 H 6.127721 0.000000 43 H 10.431292 7.513803 0.000000 44 H 5.502442 4.168940 9.341248 0.000000 45 H 11.600569 9.311147 2.266895 10.393140 0.000000 46 H 8.400492 8.023666 4.774183 7.655899 4.295453 47 H 13.147600 11.272054 4.702552 11.668164 2.461196 48 H 10.446495 10.256903 6.322311 9.331572 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617349 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6319210027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1633. 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 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000002669 -0.000001945 2 9 0.000000534 -0.000002403 -0.000000096 3 9 -0.000000320 0.000001245 0.000000641 4 8 -0.000000310 0.000001381 0.000000605 5 7 -0.000000001 -0.000001069 0.000003127 6 7 0.000000117 -0.000000005 -0.000001482 7 7 0.000000263 0.000000841 0.000004442 8 7 0.000000545 -0.000000538 0.000005912 9 7 -0.000000549 0.000002748 -0.000001094 10 6 0.000000097 -0.000000121 0.000000281 11 6 0.000000181 -0.000000408 -0.000001578 12 6 0.000000193 -0.000001494 0.000001510 13 6 -0.000000134 0.000000322 0.000000363 14 6 -0.000000071 0.000000963 -0.000002769 15 6 0.000000410 -0.000001370 -0.000001713 16 6 0.000000206 -0.000000915 0.000000184 17 6 -0.000000465 0.000001978 0.000000681 18 6 0.000000283 -0.000000871 -0.000001712 19 6 0.000000059 -0.000000612 0.000000214 20 6 -0.000000554 0.000002249 0.000000783 21 6 -0.000000156 -0.000002341 0.000003537 22 6 0.000000793 -0.000003176 -0.000002013 23 6 -0.000000172 0.000001014 0.000000601 24 6 0.000000130 -0.000000261 -0.000001592 25 6 -0.000001171 -0.000000822 0.000004620 26 6 0.000000331 -0.000001114 -0.000002034 27 6 -0.000000227 0.000001286 -0.000001077 28 6 0.000000115 -0.000000398 -0.000001727 29 6 -0.000000498 0.000002090 -0.000001021 30 6 -0.000000230 0.000001310 -0.000001320 31 6 -0.000000099 0.000002090 -0.000001479 32 1 0.000000386 -0.000001407 -0.000001895 33 1 0.000000197 -0.000001450 0.000001586 34 1 0.000000468 -0.000002623 0.000001071 35 1 -0.000000275 0.000002012 -0.000002402 36 1 -0.000000145 0.000001458 -0.000002696 37 1 0.000000116 0.000000661 -0.000004033 38 1 -0.000000418 0.000001557 0.000001866 39 1 -0.000000659 0.000002912 0.000000842 40 1 0.000000344 -0.000001614 0.000000109 41 1 -0.000000777 0.000003478 0.000001029 42 1 0.000000430 -0.000003127 0.000003467 43 1 0.000000914 -0.000003818 -0.000002073 44 1 -0.000000561 0.000001069 0.000006294 45 1 0.000000659 -0.000002358 -0.000002453 46 1 -0.000000330 0.000001947 -0.000000767 47 1 0.000000369 -0.000000987 -0.000002208 48 1 -0.000000659 0.000003362 -0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000643 RMS 0.000000095 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 4.64D-11 DEPred=-6.21D-11 R=-7.47D-01 Trust test=-7.47D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.97437117D-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: 0.57767 0.42233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D121 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.867536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758155 -1.550267 2.613098 2 9 0 -3.555628 -0.925025 1.740172 3 9 0 -6.938584 -0.986873 -1.491828 4 8 0 -0.783427 0.307245 -1.221428 5 7 0 -2.204323 2.004699 0.784753 6 7 0 1.569336 -1.036733 0.238605 7 7 0 -1.995077 2.742722 -0.324982 8 7 0 -3.830376 3.466191 0.764822 9 7 0 8.697207 0.779648 -1.731469 10 6 0 -1.506733 -0.179308 -0.116417 11 6 0 -0.867499 -1.537599 0.291255 12 6 0 -1.388197 0.834165 1.047320 13 6 0 -2.976247 -0.397458 -0.489806 14 6 0 -0.783608 -2.491061 -0.903357 15 6 0 0.498876 -1.349197 0.899711 16 6 0 -3.934661 -0.764726 0.452962 17 6 0 -3.420164 -0.237156 -1.803061 18 6 0 2.669317 -0.932483 1.066500 19 6 0 -5.270036 -0.968911 0.152519 20 6 0 -4.751872 -0.433000 -2.158313 21 6 0 -3.307257 2.438487 1.413045 22 6 0 2.416514 -1.173483 2.389555 23 6 0 -5.651675 -0.795613 -1.169294 24 6 0 3.974123 -0.574152 0.479265 25 6 0 -2.993984 3.608048 -0.292442 26 6 0 5.158271 -0.666280 1.223025 27 6 0 4.034613 -0.132265 -0.848708 28 6 0 6.375577 -0.316944 0.660467 29 6 0 5.247459 0.218081 -1.422669 30 6 0 6.421293 0.127400 -0.666609 31 6 0 7.681980 0.488676 -1.256348 32 1 0 -1.519281 -1.969142 1.058040 33 1 0 -0.343944 1.144527 1.132503 34 1 0 -1.719463 0.407372 1.993859 35 1 0 -0.125536 -2.073313 -1.665982 36 1 0 -1.773759 -2.651125 -1.336021 37 1 0 -0.383502 -3.455207 -0.582677 38 1 0 -1.026868 1.241987 -1.341440 39 1 0 -2.694963 0.040061 -2.559039 40 1 0 -5.980307 -1.249744 0.919883 41 1 0 -5.093338 -0.309577 -3.178852 42 1 0 -3.675379 1.985401 2.323079 43 1 0 3.095852 -1.143191 3.228497 44 1 0 -3.115478 4.364827 -1.054036 45 1 0 5.135488 -1.024560 2.246378 46 1 0 3.117823 -0.065108 -1.422328 47 1 0 7.289720 -0.391441 1.238447 48 1 0 5.291163 0.562218 -2.449876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445408 0.000000 3 F 8.741146 4.679107 0.000000 4 O 4.531050 4.239653 6.295539 0.000000 5 N 4.975631 3.364837 6.045291 2.987483 0.000000 6 N 2.561240 5.341576 8.682258 3.077900 4.877406 7 N 5.885776 4.489159 6.301561 2.864133 1.349064 8 N 7.045253 4.506614 5.880749 4.817471 2.186414 9 N 9.345176 12.848741 15.737089 9.506089 11.255020 10 C 3.802565 2.863736 5.661177 1.407464 2.463457 11 C 2.834408 3.114586 6.351438 2.387201 3.818182 12 C 3.569875 2.876204 6.369478 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826787 14 C 3.953174 4.138213 6.363380 2.816325 5.007993 15 C 1.744520 4.162367 7.820905 2.981163 4.309190 16 C 5.225494 1.351396 3.585403 3.725987 3.282357 17 C 6.219733 3.611926 3.610847 2.754461 3.633313 18 C 2.534987 6.261295 9.942824 4.323538 5.697261 19 C 6.536935 2.337042 2.342702 4.862712 4.317484 20 C 7.373944 4.107466 2.352166 4.144186 4.592822 21 C 5.820469 3.388497 5.775631 4.225205 1.341412 22 C 1.715252 6.012479 10.130045 5.046917 5.833383 23 C 7.480770 3.588196 1.340426 4.991879 4.852245 24 C 3.981016 7.642653 11.096969 5.128694 6.702014 25 C 7.009203 4.999571 6.173467 4.079813 2.086778 26 C 4.698378 8.733064 12.401899 6.498220 7.844361 27 C 4.972928 8.058693 11.025199 4.852381 6.794052 28 C 6.073654 10.008214 13.503632 7.428491 8.889329 29 C 6.290335 9.423618 12.245666 6.034901 7.974570 30 C 6.755899 10.316935 13.431639 7.228289 8.946058 31 C 8.189582 11.715866 14.696721 8.467423 10.208007 32 H 2.789333 2.387926 6.069228 3.304451 4.041705 33 H 3.266297 3.868749 7.410753 2.536765 2.078903 34 H 3.217825 2.282791 6.429086 3.350262 2.061184 35 H 4.400570 4.968498 6.901326 2.509483 5.192074 36 H 4.818508 3.951890 5.428575 3.121834 5.134176 37 H 3.891678 4.675450 7.063167 3.837185 5.915727 38 H 5.159589 4.537279 6.319717 0.973349 2.547318 39 H 6.419047 4.489470 4.494647 2.348310 3.909152 40 H 6.954435 2.580191 2.608400 5.832409 4.986753 41 H 8.326222 5.190388 2.590312 4.773605 5.423323 42 H 5.678140 2.970639 5.834075 4.872691 2.128573 43 H 2.451377 6.819449 11.090348 6.079013 6.631210 44 H 7.965001 5.998655 6.591547 4.682996 3.127547 45 H 4.424013 8.706414 12.639574 6.988056 8.073759 46 H 4.904936 7.434770 10.098803 3.924126 6.122136 47 H 6.774502 10.870051 14.500123 8.468462 9.802254 48 H 7.116492 9.901217 12.364637 6.202801 8.290108 6 7 8 9 10 6 N 0.000000 7 N 5.225606 0.000000 8 N 7.050541 2.253753 0.000000 9 N 7.614917 10.961606 13.053326 0.000000 10 C 3.213008 2.969889 4.411979 10.375374 0.000000 11 C 2.488334 4.469042 5.834452 10.047121 1.555562 12 C 3.591835 2.427778 3.601612 10.461358 1.547728 13 C 4.647750 3.294024 4.151074 11.798171 1.531822 14 C 2.992573 5.403208 6.895975 10.063258 2.546839 15 C 1.296372 4.946057 6.476773 8.869482 2.534487 16 C 5.514882 4.082814 4.243676 12.912046 2.561590 17 C 5.450031 3.618738 4.525161 12.160168 2.551340 18 C 1.380665 6.099174 7.854002 6.862615 4.405219 19 C 6.840250 4.972885 4.702943 14.201787 3.854640 20 C 6.787296 4.587617 4.959594 13.510383 3.842477 21 C 6.102264 2.198889 1.322884 12.519859 3.526186 22 C 2.315815 6.493651 7.949211 7.761744 4.760267 23 C 7.360933 5.157847 5.022043 14.446034 4.320756 24 C 2.460670 6.876032 8.792959 5.387731 5.527253 25 C 6.532985 1.321992 1.355538 12.114231 4.072709 26 C 3.739889 8.073909 9.903688 4.831543 6.815682 27 C 2.842165 6.700523 8.798320 4.832249 5.589721 28 C 4.878116 8.966634 10.885058 3.509108 7.921698 29 C 4.226461 7.748101 9.886477 3.508771 6.890814 30 C 5.071105 8.819972 10.876270 2.595985 7.953011 31 C 6.475042 9.979660 12.061719 1.158054 9.283216 32 H 3.328727 4.933640 5.913543 10.941382 2.140798 33 H 3.036049 2.721164 4.204821 9.490937 2.159727 34 H 3.997819 3.302552 3.914443 11.069041 2.200616 35 H 2.752189 5.337383 7.093712 9.272781 2.810002 36 H 4.032617 5.492246 6.787104 11.025775 2.769227 37 H 3.215136 6.409205 7.848723 10.085286 3.494362 38 H 3.798602 2.054951 4.152479 9.742870 1.936758 39 H 5.212537 3.575644 4.906688 11.446108 2.725145 40 H 7.583313 5.776810 5.185199 15.052492 4.715148 41 H 7.523230 5.201953 5.603933 13.909006 4.717967 42 H 6.401981 3.226325 2.155210 13.075705 3.916647 43 H 3.358726 7.324281 8.676908 7.724879 5.770729 44 H 7.266034 2.101914 2.151016 12.363331 4.910840 45 H 4.092522 8.464589 10.136497 5.635981 7.100447 46 H 2.469932 5.935473 8.095133 5.651433 4.806763 47 H 5.842848 9.923444 11.779736 3.488964 8.902710 48 H 4.861745 7.896776 10.098011 3.487767 7.225392 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059716 0.000000 15 C 1.507546 2.889620 3.861741 2.489914 0.000000 16 C 3.167170 3.064995 1.393648 3.840439 4.494157 17 C 3.548719 3.660777 1.395492 3.583431 4.888813 18 C 3.670999 4.425475 5.880538 4.269917 2.216366 19 C 4.441282 4.372691 2.449614 4.853849 5.829517 20 C 4.723227 4.816233 2.436807 4.643021 6.145021 21 C 4.797926 2.527923 3.431180 6.002913 5.394137 22 C 3.914101 4.506447 6.162370 4.777035 2.434717 23 C 5.056885 5.074131 2.788933 5.161719 6.512797 24 C 4.940130 5.573196 7.019826 5.312456 3.585360 25 C 5.598243 3.473894 4.010405 6.515988 6.180258 26 C 6.159326 6.718515 8.317237 6.569418 4.720261 27 C 5.225437 5.825442 7.025048 5.364901 4.127872 28 C 7.354486 7.858174 9.422644 7.643707 5.971465 29 C 6.588828 7.107203 8.299305 6.631961 5.513515 30 C 7.537653 8.026531 9.413846 7.669615 6.301485 31 C 8.921573 9.364527 10.722436 8.981627 7.721616 32 H 1.094993 2.806391 2.643627 2.158864 2.117158 33 H 2.859303 1.092724 3.455232 4.189932 2.642575 34 H 2.721694 1.089874 2.897558 4.203640 3.033764 35 H 2.160619 4.172499 3.509762 1.090490 2.738068 36 H 2.170086 4.239837 2.690924 1.092345 3.443600 37 H 2.162228 4.697341 4.010084 1.092016 2.722378 38 H 3.227567 2.450112 2.685729 3.766529 3.750318 39 H 3.735345 3.917149 2.133605 3.577867 4.908522 40 H 5.159345 5.044442 3.426075 5.645419 6.479978 41 H 5.604230 5.735568 3.423561 5.339524 6.999167 42 H 4.942067 2.860788 3.752216 6.229842 5.529008 43 H 4.948849 5.364155 7.159069 5.825734 3.494276 44 H 6.457697 4.456991 4.797614 7.243170 7.037809 45 H 6.334159 6.888473 8.583717 6.863465 4.839118 46 H 4.581200 5.216519 6.173957 4.623391 3.728221 47 H 8.291627 8.766121 10.410426 8.612453 6.866411 48 H 7.060606 7.544414 8.550609 6.972595 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634538 6.767543 0.000000 19 C 1.383902 2.789585 7.991871 0.000000 20 C 2.756200 1.392122 8.106969 2.428094 0.000000 21 C 3.402347 4.185111 6.870441 4.129381 4.804888 22 C 6.652436 7.247175 1.368380 8.008073 8.521571 23 C 2.362373 2.386038 8.617216 1.386676 1.385386 24 C 7.911124 7.745842 1.475048 9.258352 9.117003 25 C 4.534495 4.153215 7.384858 5.130980 4.785573 26 C 9.126012 9.106640 2.508039 10.487476 10.473719 27 C 8.099611 7.516349 2.484433 9.395687 8.888635 28 C 10.322043 10.101083 3.778904 11.674904 11.479509 29 C 9.423122 8.687901 3.763851 10.700835 10.047472 30 C 10.454431 9.913562 4.266655 11.771153 11.286224 31 C 11.808434 11.139270 5.704570 13.109698 12.500549 32 H 2.766008 3.846951 4.314984 3.986050 4.811892 33 H 4.123139 4.470987 3.660337 5.449163 5.722578 34 H 2.941985 4.210035 4.681516 4.229805 5.209823 35 H 4.551017 3.774233 4.071751 5.567093 4.933153 36 H 3.380601 2.959057 5.335425 4.155664 3.803341 37 H 4.574054 4.589826 4.289944 5.531762 5.540670 38 H 3.962580 2.851110 4.918158 5.012431 4.165156 39 H 3.355098 1.083637 6.547203 3.873186 2.148312 40 H 2.153584 3.872220 8.656682 1.082682 3.413417 41 H 3.839240 2.167384 8.869601 3.400585 1.083204 42 H 3.335829 4.693605 7.095646 3.997777 5.204842 43 H 7.568021 8.282267 2.213721 8.915161 9.545097 44 H 5.408735 4.672486 8.125393 5.877640 5.188098 45 H 9.249403 9.498270 2.735433 10.614248 10.840255 46 H 7.331011 6.551324 2.673530 8.582144 7.912593 47 H 11.258022 11.134460 4.655150 12.619833 12.511580 48 H 9.762330 8.771807 4.633909 10.984341 10.096436 21 22 23 24 25 21 C 0.000000 22 C 6.838234 0.000000 23 C 4.756488 8.826317 0.000000 24 C 7.935139 2.536642 9.768459 0.000000 25 C 2.091578 7.702573 5.217703 8.163385 0.000000 26 C 9.018916 3.022462 11.072256 1.401382 9.328761 27 C 8.101071 3.766793 9.714268 1.400870 7.981263 28 C 10.095348 4.404269 12.175054 2.421977 10.203052 29 C 9.281953 4.948106 10.949105 2.422059 8.982799 30 C 10.213264 5.202950 12.118631 2.791746 10.045017 31 C 11.475659 6.616685 13.395647 4.229676 11.164041 32 H 4.769704 4.230424 4.838891 5.697234 5.924829 33 H 3.245652 3.817522 6.102002 4.693216 3.888717 34 H 2.642700 4.445445 5.187966 5.972797 4.134719 35 H 6.321399 4.870226 5.693630 4.863824 6.510949 36 H 5.984407 5.798425 4.302204 6.375518 6.461830 37 H 6.875091 4.677662 5.930532 5.330769 7.535809 38 H 3.770806 5.622428 5.056708 5.623454 3.250875 39 H 4.680257 7.217233 3.372224 7.354268 4.237618 40 H 4.581643 8.524808 2.163075 9.987054 5.829751 41 H 5.641583 9.388895 2.141564 9.781138 5.299663 42 H 1.081186 6.862515 4.882259 8.274408 3.152496 43 H 7.558047 1.079927 9.796969 2.941673 8.488662 44 H 3.135929 8.551849 5.751150 8.775362 1.080509 45 H 9.163355 2.726811 11.317337 2.162018 9.695101 46 H 7.455802 4.031226 8.803509 2.146726 7.219620 47 H 10.969726 5.068015 13.169673 3.406306 11.139753 48 H 9.611211 5.890362 11.100870 3.406729 9.087094 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455584 2.455154 1.437931 32 H 6.805466 6.152687 8.075680 7.531709 8.391819 33 H 5.793236 4.972641 6.892799 6.216992 7.073880 34 H 7.003580 6.440559 8.236033 7.761862 8.569037 35 H 6.184232 4.662880 7.124723 5.846260 6.978744 36 H 7.651233 6.349750 8.708964 7.585338 8.679124 37 H 6.461418 5.534660 7.555081 6.775423 7.690732 38 H 6.962320 5.267822 7.825221 6.357842 7.561270 39 H 8.745067 6.945655 9.631581 8.025278 9.311017 40 H 11.157968 10.231095 12.393760 11.563079 12.578282 41 H 11.162402 9.422340 12.094479 10.502127 11.793601 42 H 9.288428 8.601669 10.444462 9.837229 10.692669 43 H 2.915979 4.304283 4.246653 5.302435 5.276818 44 H 9.947460 8.449249 10.720944 9.341847 10.442983 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801045 0.000000 33 H 8.399536 3.328949 0.000000 34 H 9.947743 2.561961 1.782522 0.000000 35 H 8.227327 3.061646 4.270096 4.699876 0.000000 36 H 9.963720 2.502277 4.748154 4.521664 1.777465 37 H 9.003336 2.488039 4.909273 4.831443 1.774748 38 H 8.741782 4.038728 2.568322 3.507205 3.450933 39 H 10.468009 4.301440 4.513825 4.670695 3.444684 40 H 13.943320 4.520772 6.127506 4.696195 6.453163 41 H 12.943801 5.786129 6.577153 6.217232 5.484395 42 H 12.001753 4.678406 3.636344 2.534594 6.707246 43 H 6.618867 5.166482 4.632390 5.207287 5.932824 44 H 11.473909 6.864974 4.778356 5.186518 7.124877 45 H 4.587330 6.825711 5.997485 7.007464 6.639640 46 H 4.600625 5.592881 4.469252 5.940784 3.822517 47 H 2.674411 8.950988 7.787377 9.076020 8.139436 48 H 2.673186 8.068173 6.702758 8.301785 6.074631 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964114 4.801382 0.000000 39 H 3.096267 4.633115 2.389501 0.000000 40 H 4.974738 6.200483 5.988227 4.955803 0.000000 41 H 4.460771 6.230382 4.724363 2.501723 4.297704 42 H 6.205041 6.991429 4.582136 5.346086 4.212815 43 H 6.842646 5.654766 6.600774 8.272194 9.365774 44 H 7.148658 8.296915 3.767894 4.598421 6.605074 45 H 7.950911 6.661145 7.482266 9.248859 11.196928 46 H 5.533762 4.945409 4.346666 5.923821 9.469176 47 H 9.689206 8.460585 8.859432 10.691163 13.301571 48 H 7.840879 7.199164 6.450444 8.003922 11.903131 41 42 43 44 45 41 H 0.000000 42 H 6.127705 0.000000 43 H 10.431292 7.513816 0.000000 44 H 5.502438 4.168940 9.341251 0.000000 45 H 11.600568 9.311128 2.266880 10.393107 0.000000 46 H 8.400494 8.023731 4.774193 7.655979 4.295454 47 H 13.147598 11.272053 4.702548 11.668149 2.461195 48 H 10.446496 10.256969 6.322320 9.331657 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617347 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6316575792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2631 2174. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000691 -0.000003231 -0.000002055 2 9 0.000000480 -0.000002428 -0.000000074 3 9 -0.000000272 0.000001279 0.000000677 4 8 -0.000000403 0.000001433 0.000000658 5 7 -0.000000057 -0.000001206 0.000002995 6 7 0.000000173 -0.000000331 -0.000001470 7 7 -0.000000173 0.000000169 0.000003805 8 7 -0.000000027 -0.000001275 0.000005177 9 7 -0.000000459 0.000002748 -0.000001192 10 6 0.000000169 -0.000000026 0.000000325 11 6 0.000000165 -0.000000424 -0.000001483 12 6 0.000000230 -0.000001326 0.000001435 13 6 -0.000000120 0.000000422 0.000000277 14 6 -0.000000039 0.000000951 -0.000002779 15 6 0.000000379 -0.000000964 -0.000001667 16 6 0.000000129 -0.000000893 0.000000288 17 6 -0.000000533 0.000001954 0.000000603 18 6 0.000000171 -0.000001106 -0.000001851 19 6 0.000000064 -0.000000608 0.000000207 20 6 -0.000000545 0.000002239 0.000000862 21 6 0.000000220 -0.000001941 0.000004060 22 6 0.000000795 -0.000002717 -0.000001848 23 6 -0.000000194 0.000000991 0.000000484 24 6 0.000000181 -0.000000323 -0.000001614 25 6 -0.000000455 0.000000148 0.000005534 26 6 0.000000449 -0.000001118 -0.000002020 27 6 -0.000000236 0.000001348 -0.000001139 28 6 0.000000164 -0.000000347 -0.000001963 29 6 -0.000000283 0.000002092 -0.000000848 30 6 -0.000000088 0.000001299 -0.000001432 31 6 -0.000000533 0.000002053 -0.000001161 32 1 0.000000430 -0.000001441 -0.000001937 33 1 0.000000191 -0.000001420 0.000001615 34 1 0.000000440 -0.000002620 0.000001029 35 1 -0.000000262 0.000002026 -0.000002387 36 1 -0.000000143 0.000001475 -0.000002683 37 1 0.000000109 0.000000684 -0.000004026 38 1 -0.000000432 0.000001561 0.000001904 39 1 -0.000000614 0.000002905 0.000000876 40 1 0.000000344 -0.000001602 0.000000117 41 1 -0.000000781 0.000003479 0.000001049 42 1 0.000000402 -0.000003141 0.000003479 43 1 0.000000937 -0.000003713 -0.000002073 44 1 -0.000000573 0.000000996 0.000006237 45 1 0.000000628 -0.000002402 -0.000002453 46 1 -0.000000363 0.000001968 -0.000000745 47 1 0.000000332 -0.000001006 -0.000002244 48 1 -0.000000685 0.000003390 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000039 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -9.55D-12 DEPred=-3.87D-11 R= 2.47D-01 Trust test= 2.47D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.27391643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 0.00000 0.00000 1.92744 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 -0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 -0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 -0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 1.05758 D12 3.12688 0.00000 0.00000 0.00001 0.00001 3.12689 D13 1.96657 0.00000 0.00000 0.00002 0.00002 1.96659 D14 -2.23921 0.00000 0.00000 0.00002 0.00002 -2.23920 D15 -0.16990 0.00000 0.00000 0.00002 0.00002 -0.16989 D16 -0.01981 0.00000 0.00000 0.00000 0.00000 -0.01980 D17 3.12901 -0.00000 0.00000 -0.00000 -0.00000 3.12901 D18 -3.01908 -0.00000 0.00000 -0.00001 -0.00001 -3.01909 D19 0.12974 -0.00000 0.00000 -0.00001 -0.00001 0.12973 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D22 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13489 -0.00000 0.00000 0.00000 0.00000 -3.13489 D24 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D25 3.13233 0.00000 0.00000 0.00000 0.00000 3.13233 D26 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D27 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00731 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92923 0.00000 0.00000 -0.00000 -0.00000 -0.92924 D31 1.22420 -0.00000 0.00000 -0.00000 -0.00000 1.22420 D32 -3.00949 0.00000 0.00000 -0.00000 -0.00000 -3.00950 D33 -2.99532 -0.00000 0.00000 -0.00000 -0.00000 -2.99532 D34 -0.84189 -0.00000 0.00000 -0.00000 -0.00000 -0.84189 D35 1.20761 0.00000 0.00000 -0.00000 -0.00000 1.20760 D36 1.16471 0.00000 0.00000 -0.00000 -0.00000 1.16471 D37 -2.96505 -0.00000 0.00000 -0.00000 -0.00000 -2.96505 D38 -0.91555 0.00000 0.00000 -0.00000 -0.00000 -0.91555 D39 1.29046 -0.00000 0.00000 -0.00000 -0.00000 1.29046 D40 -0.78996 -0.00000 0.00000 -0.00000 -0.00000 -0.78996 D41 -2.90126 -0.00000 0.00000 -0.00000 -0.00000 -2.90126 D42 -2.94496 0.00000 0.00000 0.00000 0.00000 -2.94496 D43 1.25780 0.00000 0.00000 -0.00000 -0.00000 1.25780 D44 -0.85350 0.00000 0.00000 -0.00000 -0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 0.00000 0.00000 -0.83213 D46 -2.91256 0.00000 0.00000 -0.00000 -0.00000 -2.91256 D47 1.25933 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12667 -0.00000 0.00000 0.00000 0.00000 -3.12666 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95727 0.00000 0.00000 0.00004 0.00004 -2.95723 D90 0.18439 0.00000 0.00000 0.00004 0.00004 0.18443 D91 0.19245 0.00000 0.00000 0.00004 0.00004 0.19249 D92 -2.94908 0.00000 0.00000 0.00004 0.00004 -2.94903 D93 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13349 -0.00000 0.00000 0.00000 0.00000 -3.13349 D102 0.02103 -0.00000 0.00000 0.00000 0.00000 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D106 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.051822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550253 2.613104 2 9 0 -3.555632 -0.925018 1.740173 3 9 0 -6.938580 -0.986893 -1.491836 4 8 0 -0.783428 0.307245 -1.221427 5 7 0 -2.204331 2.004702 0.784746 6 7 0 1.569337 -1.036729 0.238608 7 7 0 -1.995090 2.742719 -0.324994 8 7 0 -3.830377 3.466202 0.764820 9 7 0 8.697209 0.779637 -1.731473 10 6 0 -1.506734 -0.179305 -0.116415 11 6 0 -0.867498 -1.537595 0.291262 12 6 0 -1.388202 0.834172 1.047318 13 6 0 -2.976247 -0.397461 -0.489806 14 6 0 -0.783606 -2.491061 -0.903346 15 6 0 0.498877 -1.349189 0.899716 16 6 0 -3.934663 -0.764726 0.452962 17 6 0 -3.420162 -0.237167 -1.803063 18 6 0 2.669318 -0.932478 1.066502 19 6 0 -5.270036 -0.968917 0.152516 20 6 0 -4.751868 -0.433017 -2.158318 21 6 0 -3.307257 2.438499 1.413045 22 6 0 2.416516 -1.173469 2.389559 23 6 0 -5.651673 -0.795627 -1.169299 24 6 0 3.974125 -0.574150 0.479266 25 6 0 -2.993992 3.608051 -0.292450 26 6 0 5.158278 -0.666324 1.223010 27 6 0 4.034609 -0.132220 -0.848694 28 6 0 6.375585 -0.316991 0.660452 29 6 0 5.247455 0.218123 -1.422655 30 6 0 6.421295 0.127397 -0.666610 31 6 0 7.681983 0.488669 -1.256350 32 1 0 -1.519280 -1.969135 1.058049 33 1 0 -0.343950 1.144536 1.132503 34 1 0 -1.719470 0.407380 1.993857 35 1 0 -0.125535 -2.073315 -1.665973 36 1 0 -1.773758 -2.651129 -1.336009 37 1 0 -0.383499 -3.455205 -0.582662 38 1 0 -1.026873 1.241985 -1.341444 39 1 0 -2.694959 0.040048 -2.559040 40 1 0 -5.980308 -1.249748 0.919880 41 1 0 -5.093331 -0.309600 -3.178858 42 1 0 -3.675374 1.985420 2.323084 43 1 0 3.095855 -1.143170 3.228500 44 1 0 -3.115488 4.364825 -1.054048 45 1 0 5.135498 -1.024641 2.246351 46 1 0 3.117814 -0.065028 -1.422302 47 1 0 7.289732 -0.391524 1.238419 48 1 0 5.291155 0.562294 -2.449851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741148 4.679107 0.000000 4 O 4.531050 4.239654 6.295539 0.000000 5 N 4.975635 3.364835 6.045295 2.987483 0.000000 6 N 2.561240 5.341581 8.682256 3.077901 4.877411 7 N 5.885780 4.489154 6.301557 2.864131 1.349064 8 N 7.045256 4.506618 5.880771 4.817477 2.186414 9 N 9.345174 12.848747 15.737089 9.506092 11.255031 10 C 3.802566 2.863737 5.661177 1.407464 2.463458 11 C 2.834408 3.114588 6.351436 2.387201 3.818183 12 C 3.569878 2.876204 6.369480 2.406368 1.450914 13 C 4.990267 2.363643 4.129355 2.416679 2.826787 14 C 3.953173 4.138214 6.363375 2.816326 5.007994 15 C 1.744520 4.162371 7.820905 2.981162 4.309192 16 C 5.225498 1.351396 3.585403 3.725987 3.282356 17 C 6.219733 3.611927 3.610847 2.754460 3.633316 18 C 2.534987 6.261301 9.942824 4.323538 5.697268 19 C 6.536939 2.337042 2.342702 4.862712 4.317485 20 C 7.373945 4.107466 2.352166 4.144185 4.592826 21 C 5.820471 3.388503 5.775652 4.225210 1.341412 22 C 1.715253 6.012486 10.130047 5.046917 5.833388 23 C 7.480772 3.588197 1.340426 4.991879 4.852248 24 C 3.981016 7.642659 11.096969 5.128696 6.702023 25 C 7.009206 4.999571 6.173476 4.079817 2.086778 26 C 4.698377 8.733076 12.401900 6.498229 7.844390 27 C 4.972926 8.058692 11.025197 4.852375 6.794036 28 C 6.073654 10.008225 13.503633 7.428499 8.889356 29 C 6.290334 9.423619 12.245664 6.034897 7.974559 30 C 6.755898 10.316940 13.431638 7.228292 8.946068 31 C 8.189581 11.715872 14.696720 8.467426 10.208017 32 H 2.789333 2.387929 6.069228 3.304451 4.041705 33 H 3.266299 3.868749 7.410755 2.536766 2.078903 34 H 3.217830 2.282791 6.429088 3.350262 2.061184 35 H 4.400569 4.968499 6.901320 2.509484 5.192075 36 H 4.818508 3.951890 5.428568 3.121835 5.134175 37 H 3.891677 4.675451 7.063161 3.837186 5.915727 38 H 5.159591 4.537278 6.319715 0.973349 2.547318 39 H 6.419046 4.489470 4.494647 2.348309 3.909155 40 H 6.954440 2.580191 2.608400 5.832409 4.986754 41 H 8.326222 5.190388 2.590311 4.773605 5.423327 42 H 5.678142 2.970651 5.834104 4.872697 2.128573 43 H 2.451379 6.819457 11.090351 6.079012 6.631214 44 H 7.965004 5.998653 6.591554 4.682999 3.127547 45 H 4.424013 8.706428 12.639574 6.988068 8.073803 46 H 4.904934 7.434764 10.098799 3.924109 6.122097 47 H 6.774502 10.870065 14.500125 8.468473 9.802293 48 H 7.116491 9.901214 12.364634 6.202792 8.290082 6 7 8 9 10 6 N 0.000000 7 N 5.225612 0.000000 8 N 7.050546 2.253753 0.000000 9 N 7.614917 10.961621 13.053334 0.000000 10 C 3.213010 2.969886 4.411985 10.375377 0.000000 11 C 2.488334 4.469040 5.834457 10.047122 1.555562 12 C 3.591841 2.427778 3.601612 10.461366 1.547727 13 C 4.647751 3.294019 4.151086 11.798173 1.531823 14 C 2.992571 5.403206 6.895982 10.063256 2.546839 15 C 1.296372 4.946059 6.476776 8.869482 2.534488 16 C 5.514885 4.082809 4.243687 12.912049 2.561590 17 C 5.450029 3.618735 4.525178 12.160169 2.551340 18 C 1.380664 6.099183 7.854007 6.862615 4.405221 19 C 6.840251 4.972880 4.702958 14.201789 3.854640 20 C 6.787294 4.587614 4.959615 13.510382 3.842477 21 C 6.102269 2.198889 1.322884 12.519865 3.526192 22 C 2.315815 6.493658 7.949214 7.761742 4.760269 23 C 7.360932 5.157843 5.022063 14.446035 4.320756 24 C 2.460670 6.876044 8.792965 5.387730 5.527255 25 C 6.532991 1.321992 1.355537 12.114243 4.072713 26 C 3.739886 8.073943 9.903718 4.831543 6.815690 27 C 2.842169 6.700508 8.798300 4.832249 5.589717 28 C 4.878113 8.966667 10.885086 3.509108 7.921706 29 C 4.226464 7.748090 9.886460 3.508771 6.890811 30 C 5.071105 8.819986 10.876277 2.595985 7.953014 31 C 6.475042 9.979674 12.061727 1.158054 9.283219 32 H 3.328726 4.933637 5.913547 10.941382 2.140798 33 H 3.036055 2.721167 4.204819 9.490947 2.159727 34 H 3.997825 3.302552 3.914442 11.069050 2.200615 35 H 2.752187 5.337381 7.093719 9.272780 2.810002 36 H 4.032615 5.492243 6.787112 11.025774 2.769227 37 H 3.215133 6.409203 7.848729 10.085282 3.494362 38 H 3.798606 2.054949 4.152484 9.742878 1.936757 39 H 5.212533 3.575641 4.906705 11.446106 2.725144 40 H 7.583314 5.776805 5.185213 15.052495 4.715148 41 H 7.523227 5.201951 5.603956 13.909003 4.717967 42 H 6.401986 3.226326 2.155210 13.075709 3.916655 43 H 3.358726 7.324287 8.676908 7.724875 5.770730 44 H 7.266040 2.101914 2.151016 12.363345 4.910842 45 H 4.092516 8.464639 10.136544 5.635982 7.100459 46 H 2.469941 5.935429 8.095088 5.651433 4.806750 47 H 5.842845 9.923491 11.779779 3.488964 8.902721 48 H 4.861750 7.896748 10.097977 3.487766 7.225385 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059714 0.000000 15 C 1.507546 2.889622 3.861742 2.489914 0.000000 16 C 3.167171 3.064995 1.393648 3.840438 4.494159 17 C 3.548718 3.660778 1.395492 3.583427 4.888811 18 C 3.670999 4.425481 5.880539 4.269914 2.216366 19 C 4.441282 4.372692 2.449614 4.853846 5.829518 20 C 4.723226 4.816235 2.436807 4.643016 6.145020 21 C 4.797931 2.527923 3.431192 6.002920 5.394140 22 C 3.914101 4.506452 6.162372 4.777034 2.434717 23 C 5.056884 5.074132 2.788933 5.161714 6.512797 24 C 4.940130 5.573204 7.019828 5.312454 3.585360 25 C 5.598246 3.473895 4.010410 6.515992 6.180260 26 C 6.159322 6.718538 8.317243 6.569402 4.720258 27 C 5.225441 5.825432 7.025045 5.364915 4.127875 28 C 7.354484 7.858195 9.422650 7.643694 5.971463 29 C 6.588832 7.107195 8.299303 6.631973 5.513517 30 C 7.537654 8.026539 9.413848 7.669614 6.301485 31 C 8.921573 9.364534 10.722438 8.981626 7.721616 32 H 1.094993 2.806390 2.643628 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189933 2.642577 34 H 2.721694 1.089874 2.897558 4.203640 3.033767 35 H 2.160619 4.172499 3.509760 1.090490 2.738067 36 H 2.170086 4.239837 2.690922 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722378 38 H 3.227568 2.450113 2.685727 3.766529 3.750320 39 H 3.735343 3.917150 2.133604 3.577862 4.908519 40 H 5.159345 5.044443 3.426075 5.645416 6.479980 41 H 5.604227 5.735570 3.423561 5.339518 6.999165 42 H 4.942074 2.860788 3.752232 6.229851 5.529011 43 H 4.948849 5.364159 7.159072 5.825735 3.494277 44 H 6.457699 4.456991 4.797617 7.243173 7.037812 45 H 6.334151 6.888507 8.583724 6.863438 4.839113 46 H 4.581208 5.216490 6.173949 4.623422 3.728226 47 H 8.291622 8.766151 10.410434 8.612434 6.866408 48 H 7.060612 7.544396 8.550605 6.972616 6.151365 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634541 6.767542 0.000000 19 C 1.383902 2.789585 7.991873 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402359 4.185127 6.870445 4.129398 4.804908 22 C 6.652440 7.247175 1.368380 8.008076 8.521572 23 C 2.362373 2.386038 8.617216 1.386676 1.385386 24 C 7.911127 7.745841 1.475048 9.258354 9.117001 25 C 4.534498 4.153224 7.384864 5.130985 4.785584 26 C 9.126020 9.106642 2.508038 10.487481 10.473720 27 C 8.099609 7.516345 2.484433 9.395685 8.888632 28 C 10.322051 10.101086 3.778904 11.674909 11.479509 29 C 9.423122 8.687898 3.763851 10.700834 10.047469 30 C 10.454434 9.913562 4.266655 11.771156 11.286223 31 C 11.808438 11.139270 5.704569 13.109701 12.500548 32 H 2.766010 3.846951 4.314983 3.986051 4.811892 33 H 4.123139 4.470988 3.660344 5.449164 5.722580 34 H 2.941984 4.210036 4.681524 4.229806 5.209824 35 H 4.551016 3.774228 4.071748 5.567090 4.933147 36 H 3.380598 2.959053 5.335423 4.155660 3.803334 37 H 4.574053 4.589822 4.289941 5.531759 5.540664 38 H 3.962578 2.851108 4.918162 5.012429 4.165154 39 H 3.355098 1.083637 6.547200 3.873186 2.148312 40 H 2.153584 3.872220 8.656685 1.082682 3.413417 41 H 3.839241 2.167384 8.869598 3.400585 1.083204 42 H 3.335849 4.693625 7.095649 3.997802 5.204867 43 H 7.568026 8.282267 2.213721 8.915166 9.545097 44 H 5.408736 4.672493 8.125400 5.877643 5.188106 45 H 9.249412 9.498273 2.735431 10.614255 10.840256 46 H 7.331005 6.551316 2.673530 8.582139 7.912587 47 H 11.258032 11.134463 4.655150 12.619840 12.511582 48 H 9.762327 8.771802 4.633909 10.984338 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838236 0.000000 23 C 4.756507 8.826319 0.000000 24 C 7.935144 2.536641 9.768459 0.000000 25 C 2.091578 7.702577 5.217711 8.163393 0.000000 26 C 9.018942 3.022464 11.072258 1.401382 9.328794 27 C 8.101053 3.766790 9.714265 1.400870 7.981244 28 C 10.095372 4.404270 12.175057 2.421976 10.203085 29 C 9.281937 4.948103 10.949103 2.422059 8.982784 30 C 10.213270 5.202949 12.118631 2.791745 10.045027 31 C 11.475665 6.616683 13.395647 4.229676 11.164053 32 H 4.769709 4.230424 4.838892 5.697233 5.924831 33 H 3.245648 3.817526 6.102003 4.693226 3.888717 34 H 2.642699 4.445452 5.187967 5.972806 4.134719 35 H 6.321406 4.870225 5.693625 4.863821 6.510954 36 H 5.984416 5.798424 4.302197 6.375517 6.461835 37 H 6.875097 4.677660 5.930527 5.330765 7.535813 38 H 3.770810 5.622431 5.056706 5.623460 3.250878 39 H 4.680272 7.217231 3.372224 7.354265 4.237629 40 H 4.581658 8.524813 2.163075 9.987057 5.829755 41 H 5.641603 9.388895 2.141564 9.781136 5.299676 42 H 1.081186 6.862515 4.882286 8.274412 3.152496 43 H 7.558047 1.079927 9.796972 2.941671 8.488664 44 H 3.135929 8.551854 5.751155 8.775371 1.080509 45 H 9.163398 2.726816 11.317339 2.162018 9.695151 46 H 7.455762 4.031221 8.803504 2.146726 7.219574 47 H 10.969763 5.068017 13.169676 3.406306 11.139800 48 H 9.611181 5.890357 11.100867 3.406729 9.087060 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722233 2.455584 2.455153 1.437930 32 H 6.805462 6.152691 8.075676 7.531712 8.391819 33 H 5.793264 4.972627 6.892825 6.216983 7.073890 34 H 7.003603 6.440550 8.236054 7.761856 8.569045 35 H 6.184216 4.662895 7.124710 5.846273 6.978743 36 H 7.651219 6.349763 8.708951 7.585350 8.679124 37 H 6.461394 5.534680 7.555060 6.775439 7.690729 38 H 6.962338 5.267812 7.825239 6.357836 7.561277 39 H 8.745067 6.945649 9.631582 8.025273 9.311015 40 H 11.157974 10.231094 12.393766 11.563079 12.578285 41 H 11.162401 9.422336 12.094478 10.502123 11.793599 42 H 9.288450 8.601651 10.444482 9.837214 10.692672 43 H 2.915983 4.304276 4.246654 5.302428 5.276814 44 H 9.947495 8.449230 10.720979 9.341832 10.442995 45 H 1.084498 3.404067 2.133930 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875450 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801045 0.000000 33 H 8.399546 3.328948 0.000000 34 H 9.947752 2.561960 1.782522 0.000000 35 H 8.227326 3.061646 4.270098 4.699876 0.000000 36 H 9.963719 2.502277 4.748154 4.521663 1.777465 37 H 9.003332 2.488039 4.909274 4.831443 1.774748 38 H 8.741790 4.038728 2.568324 3.507205 3.450934 39 H 10.468007 4.301438 4.513826 4.670695 3.444678 40 H 13.943323 4.520773 6.127507 4.696195 6.453159 41 H 12.943798 5.786129 6.577155 6.217233 5.484387 42 H 12.001756 4.678414 3.636338 2.534592 6.707254 43 H 6.618863 5.166483 4.632393 5.207293 5.932823 44 H 11.473922 6.864976 4.778357 5.186518 7.124880 45 H 4.587331 6.825702 5.997528 7.007498 6.639614 46 H 4.600625 5.592889 4.469215 5.940760 3.822552 47 H 2.674411 8.950982 7.787413 9.076049 8.139417 48 H 2.673186 8.068179 6.702736 8.301771 6.074655 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964114 4.801383 0.000000 39 H 3.096263 4.633110 2.389499 0.000000 40 H 4.974733 6.200480 5.988225 4.955803 0.000000 41 H 4.460764 6.230376 4.724362 2.501723 4.297704 42 H 6.205053 6.991438 4.582141 5.346103 4.212839 43 H 6.842646 5.654765 6.600775 8.272191 9.365780 44 H 7.148661 8.296918 3.767896 4.598429 6.605075 45 H 7.950886 6.661103 7.482291 9.248860 11.196935 46 H 5.533790 4.945452 4.346637 5.923812 9.469172 47 H 9.689187 8.460553 8.859456 10.691165 13.301579 48 H 7.840900 7.199194 6.450428 8.003916 11.903128 41 42 43 44 45 41 H 0.000000 42 H 6.127731 0.000000 43 H 10.431292 7.513813 0.000000 44 H 5.502449 4.168940 9.341253 0.000000 45 H 11.600566 9.311167 2.266895 10.393159 0.000000 46 H 8.400489 8.023694 4.774184 7.655931 4.295454 47 H 13.147597 11.272086 4.702552 11.668200 2.461196 48 H 10.446492 10.256941 6.322311 9.331621 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617347 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6309462396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2472 892. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 2356 2249. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000815 -0.000002911 -0.000001949 2 9 0.000000493 -0.000002397 -0.000000216 3 9 -0.000000397 0.000001273 0.000000632 4 8 -0.000000333 0.000001406 0.000000708 5 7 -0.000000161 -0.000001113 0.000003170 6 7 0.000000169 -0.000000064 -0.000001667 7 7 0.000000053 0.000000463 0.000004213 8 7 0.000000167 -0.000001056 0.000005648 9 7 -0.000000553 0.000002752 -0.000001112 10 6 -0.000000126 -0.000000028 0.000000268 11 6 0.000000100 -0.000000357 -0.000001598 12 6 0.000000220 -0.000001467 0.000001452 13 6 -0.000000235 0.000000330 0.000000433 14 6 -0.000000055 0.000001019 -0.000002768 15 6 0.000000314 -0.000001292 -0.000001637 16 6 0.000000290 -0.000000833 0.000000100 17 6 -0.000000300 0.000001926 0.000000857 18 6 0.000000338 -0.000001040 -0.000001621 19 6 0.000000184 -0.000000612 0.000000305 20 6 -0.000000524 0.000002281 0.000000711 21 6 0.000000120 -0.000002196 0.000003777 22 6 0.000000703 -0.000002990 -0.000001925 23 6 -0.000000228 0.000000949 0.000000671 24 6 0.000000176 -0.000000266 -0.000001621 25 6 -0.000000688 -0.000000236 0.000004908 26 6 0.000000293 -0.000001169 -0.000001988 27 6 -0.000000249 0.000001284 -0.000001027 28 6 0.000000177 -0.000000362 -0.000001781 29 6 -0.000000437 0.000002106 -0.000001057 30 6 -0.000000213 0.000001302 -0.000001360 31 6 -0.000000153 0.000002094 -0.000001388 32 1 0.000000410 -0.000001433 -0.000001907 33 1 0.000000225 -0.000001427 0.000001608 34 1 0.000000485 -0.000002590 0.000001007 35 1 -0.000000274 0.000001999 -0.000002401 36 1 -0.000000106 0.000001470 -0.000002668 37 1 0.000000128 0.000000653 -0.000004024 38 1 -0.000000394 0.000001554 0.000001864 39 1 -0.000000680 0.000002910 0.000000827 40 1 0.000000318 -0.000001603 0.000000090 41 1 -0.000000803 0.000003494 0.000000991 42 1 0.000000445 -0.000003120 0.000003407 43 1 0.000000862 -0.000003757 -0.000002120 44 1 -0.000000582 0.000001070 0.000006231 45 1 0.000000655 -0.000002333 -0.000002485 46 1 -0.000000364 0.000001931 -0.000000781 47 1 0.000000372 -0.000000962 -0.000002215 48 1 -0.000000657 0.000003351 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000057 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 1.46D-11 DEPred=-1.05D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-6.86188678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87575 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 -0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 -0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00001 -0.00001 0.00621 D2 -3.13846 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00612 0.00000 0.00000 0.00001 0.00001 -0.00611 D4 3.12663 0.00000 0.00000 0.00001 0.00001 3.12663 D5 -2.90049 0.00000 0.00000 0.00001 0.00001 -2.90048 D6 -0.82162 -0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30042 -0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02897 -0.00000 0.00000 -0.00002 -0.00002 3.02896 D9 0.01399 -0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01982 -0.00000 0.00000 -0.00001 -0.00001 -1.01983 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0.00000 3.13412 D120 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.259164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550247 2.613100 2 9 0 -3.555631 -0.925040 1.740165 3 9 0 -6.938576 -0.986882 -1.491848 4 8 0 -0.783425 0.307265 -1.221415 5 7 0 -2.204338 2.004699 0.784771 6 7 0 1.569340 -1.036724 0.238605 7 7 0 -1.995087 2.742734 -0.324956 8 7 0 -3.830405 3.466176 0.764835 9 7 0 8.697218 0.779605 -1.731486 10 6 0 -1.506734 -0.179298 -0.116410 11 6 0 -0.867496 -1.537589 0.291255 12 6 0 -1.388207 0.834168 1.047333 13 6 0 -2.976245 -0.397452 -0.489806 14 6 0 -0.783602 -2.491045 -0.903360 15 6 0 0.498879 -1.349185 0.899711 16 6 0 -3.934661 -0.764733 0.452955 17 6 0 -3.420159 -0.237142 -1.803062 18 6 0 2.669320 -0.932474 1.066500 19 6 0 -5.270033 -0.968924 0.152506 20 6 0 -4.751865 -0.432990 -2.158320 21 6 0 -3.307284 2.438471 1.413054 22 6 0 2.416517 -1.173470 2.389556 23 6 0 -5.651669 -0.795617 -1.169307 24 6 0 3.974128 -0.574150 0.479263 25 6 0 -2.994005 3.608047 -0.292421 26 6 0 5.158272 -0.666249 1.223032 27 6 0 4.034624 -0.132303 -0.848724 28 6 0 6.375580 -0.316925 0.660470 29 6 0 5.247471 0.218031 -1.422689 30 6 0 6.421302 0.127379 -0.666619 31 6 0 7.681990 0.488642 -1.256363 32 1 0 -1.519276 -1.969137 1.058040 33 1 0 -0.343956 1.144535 1.132523 34 1 0 -1.719475 0.407367 1.993868 35 1 0 -0.125536 -2.073290 -1.665986 36 1 0 -1.773754 -2.651115 -1.336021 37 1 0 -0.383489 -3.455190 -0.582685 38 1 0 -1.026868 1.242007 -1.341422 39 1 0 -2.694957 0.040086 -2.559035 40 1 0 -5.980305 -1.249767 0.919865 41 1 0 -5.093327 -0.309560 -3.178859 42 1 0 -3.675410 1.985374 2.323081 43 1 0 3.095855 -1.143180 3.228498 44 1 0 -3.115498 4.364832 -1.054010 45 1 0 5.135486 -1.024496 2.246397 46 1 0 3.117837 -0.065168 -1.422351 47 1 0 7.289720 -0.391399 1.238458 48 1 0 5.291179 0.562137 -2.449906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445409 0.000000 3 F 8.741148 4.679107 0.000000 4 O 4.531041 4.239653 6.295540 0.000000 5 N 4.975622 3.364839 6.045292 2.987483 0.000000 6 N 2.561240 5.341580 8.682256 3.077900 4.877417 7 N 5.885764 4.489163 6.301567 2.864135 1.349064 8 N 7.045246 4.506612 5.880737 4.817467 2.186414 9 N 9.345177 12.848754 15.737089 9.506097 11.255059 10 C 3.802560 2.863735 5.661177 1.407464 2.463457 11 C 2.834408 3.114582 6.351436 2.387201 3.818181 12 C 3.569866 2.876205 6.369479 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138205 6.363374 2.816328 5.007993 15 C 1.744520 4.162369 7.820905 2.981159 4.309192 16 C 5.225495 1.351396 3.585403 3.725987 3.282358 17 C 6.219731 3.611926 3.610848 2.754461 3.633311 18 C 2.534987 6.261301 9.942825 4.323536 5.697272 19 C 6.536937 2.337042 2.342702 4.862712 4.317485 20 C 7.373945 4.107466 2.352166 4.144186 4.592821 21 C 5.820463 3.388493 5.775620 4.225201 1.341412 22 C 1.715252 6.012485 10.130048 5.046912 5.833386 23 C 7.480772 3.588196 1.340426 4.991880 4.852245 24 C 3.981017 7.642661 11.096969 5.128695 6.702033 25 C 7.009192 4.999571 6.173462 4.079811 2.086778 26 C 4.698378 8.733069 12.401899 6.498217 7.844365 27 C 4.972929 8.058706 11.025200 4.852393 6.794095 28 C 6.073655 10.008221 13.503631 7.428490 8.889341 29 C 6.290337 9.423633 12.245666 6.034914 7.974617 30 C 6.755900 10.316946 13.431638 7.228295 8.946090 31 C 8.189583 11.715878 14.696720 8.467431 10.208043 32 H 2.789334 2.387922 6.069230 3.304451 4.041702 33 H 3.266284 3.868750 7.410754 2.536765 2.078903 34 H 3.217820 2.282792 6.429086 3.350262 2.061184 35 H 4.400575 4.968490 6.901313 2.509484 5.192074 36 H 4.818510 3.951878 5.428567 3.121842 5.134176 37 H 3.891684 4.675444 7.063164 3.837186 5.915726 38 H 5.159578 4.537280 6.319720 0.973349 2.547318 39 H 6.419045 4.489470 4.494647 2.348311 3.909149 40 H 6.954438 2.580191 2.608400 5.832409 4.986756 41 H 8.326222 5.190388 2.590312 4.773606 5.423321 42 H 5.678138 2.970631 5.834058 4.872687 2.128573 43 H 2.451377 6.819456 11.090351 6.079007 6.631214 44 H 7.964990 5.998656 6.591545 4.682994 3.127547 45 H 4.424013 8.706415 12.639574 6.988048 8.073747 46 H 4.904938 7.434787 10.098803 3.924147 6.122196 47 H 6.774502 10.870055 14.500123 8.468458 9.802258 48 H 7.116494 9.901234 12.364637 6.202820 8.290169 6 7 8 9 10 6 N 0.000000 7 N 5.225614 0.000000 8 N 7.050551 2.253753 0.000000 9 N 7.614917 10.961642 13.053376 0.000000 10 C 3.213012 2.969890 4.411974 10.375385 0.000000 11 C 2.488334 4.469043 5.834447 10.047120 1.555562 12 C 3.591846 2.427778 3.601611 10.461387 1.547728 13 C 4.647752 3.294028 4.151065 11.798177 1.531822 14 C 2.992569 5.403211 6.895968 10.063245 2.546839 15 C 1.296372 4.946057 6.476774 8.869482 2.534487 16 C 5.514884 4.082820 4.243670 12.912054 2.561590 17 C 5.450031 3.618741 4.525147 12.160170 2.551340 18 C 1.380665 6.099180 7.854015 6.862616 4.405222 19 C 6.840251 4.972891 4.702935 14.201792 3.854640 20 C 6.787295 4.587621 4.959579 13.510382 3.842477 21 C 6.102275 2.198889 1.322884 12.519906 3.526181 22 C 2.315815 6.493649 7.949218 7.761746 4.760267 23 C 7.360932 5.157853 5.022031 14.446036 4.320756 24 C 2.460670 6.876047 8.792982 5.387731 5.527259 25 C 6.532993 1.321992 1.355538 12.114277 4.072706 26 C 3.739891 8.073907 9.903696 4.831543 6.815683 27 C 2.842162 6.700566 8.798369 4.832249 5.589735 28 C 4.878117 8.966641 10.885076 3.509108 7.921702 29 C 4.226459 7.748148 9.886533 3.508772 6.890829 30 C 5.071104 8.820001 10.876310 2.595985 7.953020 31 C 6.475042 9.979693 12.061766 1.158054 9.283226 32 H 3.328726 4.933639 5.913536 10.941380 2.140797 33 H 3.036063 2.721162 4.204823 9.490972 2.159727 34 H 3.997831 3.302552 3.914443 11.069071 2.200616 35 H 2.752188 5.337385 7.093704 9.272771 2.810000 36 H 4.032615 5.492253 6.787095 11.025765 2.769229 37 H 3.215127 6.409207 7.848717 10.085261 3.494362 38 H 3.798604 2.054953 4.152477 9.742886 1.936758 39 H 5.212536 3.575644 4.906674 11.446108 2.725145 40 H 7.583314 5.776817 5.185194 15.052499 4.715147 41 H 7.523228 5.201957 5.603916 13.909001 4.717967 42 H 6.401993 3.226326 2.155210 13.075753 3.916641 43 H 3.358726 7.324278 8.676916 7.724883 5.770728 44 H 7.266042 2.101914 2.151016 12.363377 4.910838 45 H 4.092526 8.464570 10.136486 5.635980 7.100444 46 H 2.469927 5.935536 8.095199 5.651434 4.806783 47 H 5.842850 9.923442 11.779744 3.488964 8.902710 48 H 4.861742 7.896841 10.098084 3.487767 7.225410 11 12 13 14 15 11 C 0.000000 12 C 2.543231 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059713 0.000000 15 C 1.507546 2.889623 3.861741 2.489914 0.000000 16 C 3.167168 3.064995 1.393648 3.840432 4.494158 17 C 3.548720 3.660777 1.395492 3.583431 4.888812 18 C 3.670999 4.425485 5.880540 4.269914 2.216366 19 C 4.441280 4.372692 2.449614 4.853841 5.829517 20 C 4.723228 4.816233 2.436807 4.643019 6.145021 21 C 4.797921 2.527923 3.431170 6.002905 5.394139 22 C 3.914101 4.506450 6.162371 4.777035 2.434717 23 C 5.056884 5.074131 2.788933 5.161713 6.512797 24 C 4.940130 5.573213 7.019830 5.312451 3.585360 25 C 5.598240 3.473894 4.010399 6.515985 6.180257 26 C 6.159328 6.718520 8.317237 6.569421 4.720262 27 C 5.225434 5.825478 7.025056 5.364882 4.127871 28 C 7.354487 7.858185 9.422646 7.643707 5.971466 29 C 6.588826 7.107240 8.299313 6.631941 5.513513 30 C 7.537653 8.026556 9.413851 7.669604 6.301485 31 C 8.921572 9.364555 10.722442 8.981615 7.721616 32 H 1.094993 2.806387 2.643629 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189935 2.642577 34 H 2.721693 1.089874 2.897558 4.203639 3.033769 35 H 2.160619 4.172500 3.509755 1.090490 2.738070 36 H 2.170086 4.239837 2.690922 1.092345 3.443600 37 H 2.162228 4.697341 4.010084 1.092016 2.722376 38 H 3.227567 2.450112 2.685731 3.766531 3.750315 39 H 3.735348 3.917148 2.133605 3.577871 4.908522 40 H 5.159342 5.044443 3.426075 5.645409 6.479979 41 H 5.604231 5.735567 3.423561 5.339523 6.999167 42 H 4.942061 2.860787 3.752203 6.229832 5.529011 43 H 4.948848 5.364158 7.159071 5.825734 3.494276 44 H 6.457695 4.456991 4.797611 7.243168 7.037808 45 H 6.334164 6.888465 8.583715 6.863478 4.839122 46 H 4.581195 5.216568 6.173969 4.623360 3.728218 47 H 8.291629 8.766125 10.410426 8.612457 6.866412 48 H 7.060601 7.544460 8.550621 6.972567 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634542 6.767542 0.000000 19 C 1.383902 2.789585 7.991874 0.000000 20 C 2.756200 1.392123 8.106968 2.428094 0.000000 21 C 3.402338 4.185098 6.870456 4.129372 4.804874 22 C 6.652439 7.247174 1.368381 8.008076 8.521572 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911129 7.745842 1.475048 9.258355 9.117002 25 C 4.534493 4.153206 7.384867 5.130978 4.785565 26 C 9.126015 9.106638 2.508039 10.487478 10.473718 27 C 8.099620 7.516352 2.484433 9.395693 8.888635 28 C 10.322047 10.101082 3.778905 11.674906 11.479507 29 C 9.423132 8.687904 3.763852 10.700841 10.047472 30 C 10.454438 9.913563 4.266656 11.771158 11.286223 31 C 11.808442 11.139271 5.704570 13.109704 12.500548 32 H 2.766008 3.846955 4.314984 3.986050 4.811896 33 H 4.123139 4.470986 3.660349 5.449163 5.722578 34 H 2.941985 4.210035 4.681529 4.229805 5.209823 35 H 4.551008 3.774225 4.071751 5.567081 4.933143 36 H 3.380591 2.959061 5.335423 4.155653 3.803341 37 H 4.574050 4.589828 4.289936 5.531758 5.540670 38 H 3.962582 2.851111 4.918156 5.012434 4.165158 39 H 3.355098 1.083637 6.547201 3.873186 2.148312 40 H 2.153584 3.872220 8.656685 1.082682 3.413417 41 H 3.839240 2.167384 8.869599 3.400585 1.083204 42 H 3.335816 4.693589 7.095663 3.997761 5.204824 43 H 7.568026 8.282266 2.213722 8.915166 9.545097 44 H 5.408734 4.672479 8.125401 5.877640 5.188091 45 H 9.249404 9.498268 2.735433 10.614249 10.840254 46 H 7.331023 6.551329 2.673530 8.582151 7.912595 47 H 11.258024 11.134457 4.655150 12.619834 12.511578 48 H 9.762342 8.771811 4.633909 10.984348 10.096437 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756475 8.826319 0.000000 24 C 7.935163 2.536643 9.768460 0.000000 25 C 2.091578 7.702575 5.217697 8.163404 0.000000 26 C 9.018926 3.022461 11.072256 1.401382 9.328764 27 C 8.101119 3.766796 9.714270 1.400870 7.981311 28 C 10.095367 4.404269 12.175054 2.421977 10.203065 29 C 9.282005 4.948109 10.949107 2.422059 8.982853 30 C 10.213303 5.202952 12.118632 2.791746 10.045052 31 C 11.475703 6.616687 13.395648 4.229677 11.164083 32 H 4.769697 4.230424 4.838893 5.697233 5.924825 33 H 3.245655 3.817524 6.102002 4.693238 3.888717 34 H 2.642700 4.445452 5.187966 5.972816 4.134719 35 H 6.321392 4.870228 5.693619 4.863821 6.510944 36 H 5.984397 5.798424 4.302196 6.375514 6.461828 37 H 6.875085 4.677659 5.930529 5.330755 7.535806 38 H 3.770803 5.622421 5.056711 5.623458 3.250873 39 H 4.680244 7.217231 3.372224 7.354266 4.237607 40 H 4.581636 8.524813 2.163075 9.987059 5.829751 41 H 5.641568 9.388895 2.141564 9.781136 5.299653 42 H 1.081186 6.862528 4.882242 8.274434 3.152496 43 H 7.558058 1.079927 9.796972 2.941675 8.488665 44 H 3.135929 8.551849 5.751147 8.775379 1.080509 45 H 9.163348 2.726807 11.317337 2.162018 9.695085 46 H 7.455864 4.031230 8.803512 2.146726 7.219686 47 H 10.969737 5.068014 13.169672 3.406306 11.139756 48 H 9.611277 5.890365 11.100872 3.406729 9.087166 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805468 6.152683 8.075681 7.531705 8.391818 33 H 5.793241 4.972687 6.892812 6.217039 7.073912 34 H 7.003588 6.440592 8.236047 7.761897 8.569063 35 H 6.184239 4.662861 7.124726 5.846242 6.978736 36 H 7.651237 6.349734 8.708964 7.585322 8.679116 37 H 6.461418 5.534625 7.555075 6.775387 7.690710 38 H 6.962314 5.267844 7.825221 6.357866 7.561282 39 H 8.745064 6.945656 9.631579 8.025279 9.311016 40 H 11.157971 10.231102 12.393764 11.563086 12.578288 41 H 11.162399 9.422338 12.094476 10.502124 11.793598 42 H 9.288442 8.601716 10.444484 9.837281 10.692710 43 H 2.915977 4.304288 4.246653 5.302441 5.276822 44 H 9.947460 8.449296 10.720954 9.341902 10.443018 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399570 3.328945 0.000000 34 H 9.947772 2.561957 1.782522 0.000000 35 H 8.227317 3.061646 4.270101 4.699876 0.000000 36 H 9.963710 2.502275 4.748156 4.521661 1.777465 37 H 9.003311 2.488041 4.909274 4.831442 1.774747 38 H 8.741797 4.038728 2.568321 3.507205 3.450933 39 H 10.468008 4.301445 4.513825 4.670694 3.444680 40 H 13.943327 4.520770 6.127507 4.696195 6.453150 41 H 12.943796 5.786134 6.577153 6.217231 5.484386 42 H 12.001798 4.678397 3.636348 2.534594 6.707236 43 H 6.618871 5.166481 4.632391 5.207294 5.932827 44 H 11.473951 6.864971 4.778356 5.186518 7.124872 45 H 4.587330 6.825716 5.997474 7.007460 6.639657 46 H 4.600625 5.592875 4.469315 5.940828 3.822483 47 H 2.674412 8.950990 7.787382 9.076027 8.139445 48 H 2.673186 8.068168 6.702815 8.301829 6.074603 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964122 4.801384 0.000000 39 H 3.096278 4.633120 2.389501 0.000000 40 H 4.974724 6.200476 5.988230 4.955803 0.000000 41 H 4.460773 6.230384 4.724365 2.501723 4.297704 42 H 6.205026 6.991420 4.582133 5.346072 4.212801 43 H 6.842645 5.654762 6.600767 8.272191 9.365780 44 H 7.148658 8.296913 3.767893 4.598410 6.605076 45 H 7.950924 6.661160 7.482251 9.248856 11.196930 46 H 5.533736 4.945359 4.346704 5.923825 9.469184 47 H 9.689211 8.460585 8.859426 10.691159 13.301574 48 H 7.840855 7.199118 6.450479 8.003925 11.903139 41 42 43 44 45 41 H 0.000000 42 H 6.127687 0.000000 43 H 10.431292 7.513831 0.000000 44 H 5.502429 4.168940 9.341251 0.000000 45 H 11.600567 9.311127 2.266871 10.393088 0.000000 46 H 8.400492 8.023789 4.774200 7.656046 4.295454 47 H 13.147594 11.272068 4.702546 11.668149 2.461194 48 H 10.446492 10.257033 6.322328 9.331733 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617345 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6314104330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 3372 2981. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000777 -0.000003553 -0.000002080 2 9 0.000000409 -0.000002426 -0.000000088 3 9 -0.000000266 0.000001287 0.000000683 4 8 -0.000000479 0.000001435 0.000000683 5 7 -0.000000032 -0.000001148 0.000002979 6 7 0.000000340 -0.000000487 -0.000001568 7 7 -0.000000596 -0.000000382 0.000003598 8 7 -0.000000561 -0.000001657 0.000004709 9 7 -0.000000386 0.000002724 -0.000001255 10 6 0.000000155 -0.000000003 0.000000372 11 6 0.000000116 -0.000000506 -0.000001514 12 6 0.000000180 -0.000001151 0.000001440 13 6 -0.000000136 0.000000400 0.000000215 14 6 -0.000000038 0.000000945 -0.000002797 15 6 0.000000185 -0.000000733 -0.000001532 16 6 0.000000182 -0.000000899 0.000000244 17 6 -0.000000477 0.000001969 0.000000703 18 6 0.000000237 -0.000001226 -0.000001788 19 6 0.000000124 -0.000000608 0.000000293 20 6 -0.000000496 0.000002252 0.000000839 21 6 0.000000654 -0.000001841 0.000004275 22 6 0.000000757 -0.000002423 -0.000001876 23 6 -0.000000271 0.000000984 0.000000454 24 6 0.000000183 -0.000000356 -0.000001646 25 6 0.000000103 0.000000883 0.000006023 26 6 0.000000403 -0.000001109 -0.000002019 27 6 -0.000000264 0.000001330 -0.000001074 28 6 0.000000218 -0.000000354 -0.000001902 29 6 -0.000000343 0.000002095 -0.000000868 30 6 -0.000000110 0.000001248 -0.000001451 31 6 -0.000000556 0.000002140 -0.000001080 32 1 0.000000506 -0.000001446 -0.000001995 33 1 0.000000162 -0.000001417 0.000001624 34 1 0.000000467 -0.000002606 0.000001001 35 1 -0.000000256 0.000002031 -0.000002375 36 1 -0.000000137 0.000001488 -0.000002676 37 1 0.000000109 0.000000681 -0.000004013 38 1 -0.000000433 0.000001552 0.000001911 39 1 -0.000000611 0.000002895 0.000000869 40 1 0.000000325 -0.000001601 0.000000104 41 1 -0.000000802 0.000003474 0.000001044 42 1 0.000000384 -0.000003135 0.000003487 43 1 0.000000940 -0.000003672 -0.000002106 44 1 -0.000000595 0.000000978 0.000006191 45 1 0.000000617 -0.000002404 -0.000002470 46 1 -0.000000357 0.000001957 -0.000000738 47 1 0.000000334 -0.000000986 -0.000002276 48 1 -0.000000664 0.000003380 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000078 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.18D-11 DEPred=-3.26D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.16769438D-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= 2.06676509D-03 Quartic linear search produced a step of -0.38371. Iteration 1 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.989737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550245 2.613103 2 9 0 -3.555634 -0.925036 1.740166 3 9 0 -6.938575 -0.986893 -1.491851 4 8 0 -0.783427 0.307263 -1.221416 5 7 0 -2.204341 2.004701 0.784765 6 7 0 1.569340 -1.036724 0.238606 7 7 0 -1.995094 2.742730 -0.324966 8 7 0 -3.830399 3.466188 0.764835 9 7 0 8.697218 0.779605 -1.731487 10 6 0 -1.506735 -0.179298 -0.116410 11 6 0 -0.867496 -1.537588 0.291259 12 6 0 -1.388210 0.834171 1.047331 13 6 0 -2.976246 -0.397455 -0.489806 14 6 0 -0.783602 -2.491047 -0.903355 15 6 0 0.498879 -1.349183 0.899714 16 6 0 -3.934663 -0.764733 0.452955 17 6 0 -3.420159 -0.237150 -1.803063 18 6 0 2.669320 -0.932472 1.066501 19 6 0 -5.270035 -0.968927 0.152505 20 6 0 -4.751863 -0.433001 -2.158323 21 6 0 -3.307278 2.438483 1.413056 22 6 0 2.416518 -1.173464 2.389557 23 6 0 -5.651669 -0.795625 -1.169309 24 6 0 3.974128 -0.574150 0.479263 25 6 0 -2.994004 3.608052 -0.292425 26 6 0 5.158275 -0.666273 1.223024 27 6 0 4.034621 -0.132279 -0.848716 28 6 0 6.375583 -0.316949 0.660463 29 6 0 5.247468 0.218056 -1.422680 30 6 0 6.421301 0.127380 -0.666619 31 6 0 7.681990 0.488643 -1.256362 32 1 0 -1.519276 -1.969135 1.058044 33 1 0 -0.343959 1.144538 1.132522 34 1 0 -1.719480 0.407371 1.993866 35 1 0 -0.125534 -2.073294 -1.665981 36 1 0 -1.773753 -2.651117 -1.336017 37 1 0 -0.383489 -3.455192 -0.582677 38 1 0 -1.026872 1.242004 -1.341425 39 1 0 -2.694955 0.040076 -2.559036 40 1 0 -5.980307 -1.249768 0.919864 41 1 0 -5.093325 -0.309575 -3.178862 42 1 0 -3.675401 1.985392 2.323086 43 1 0 3.095856 -1.143170 3.228499 44 1 0 -3.115498 4.364834 -1.054017 45 1 0 5.135491 -1.024540 2.246382 46 1 0 3.117831 -0.065125 -1.422337 47 1 0 7.289725 -0.391442 1.238444 48 1 0 5.291173 0.562181 -2.449891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531043 4.239653 6.295539 0.000000 5 N 4.975627 3.364839 6.045294 2.987483 0.000000 6 N 2.561240 5.341584 8.682257 3.077901 4.877420 7 N 5.885769 4.489161 6.301564 2.864133 1.349064 8 N 7.045250 4.506619 5.880758 4.817472 2.186414 9 N 9.345176 12.848757 15.737088 9.506098 11.255060 10 C 3.802562 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351436 2.387201 3.818182 12 C 3.569870 2.876205 6.369479 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826787 14 C 3.953177 4.138207 6.363372 2.816328 5.007994 15 C 1.744520 4.162372 7.820906 2.981160 4.309194 16 C 5.225499 1.351396 3.585403 3.725987 3.282358 17 C 6.219732 3.611926 3.610847 2.754460 3.633312 18 C 2.534987 6.261305 9.942825 4.323537 5.697275 19 C 6.536940 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144185 4.592823 21 C 5.820467 3.388501 5.775638 4.225206 1.341412 22 C 1.715252 6.012489 10.130049 5.046912 5.833389 23 C 7.480774 3.588196 1.340426 4.991879 4.852247 24 C 3.981017 7.642665 11.096970 5.128697 6.702036 25 C 7.009197 4.999575 6.173474 4.079814 2.086778 26 C 4.698377 8.733076 12.401900 6.498221 7.844380 27 C 4.972928 8.058706 11.025199 4.852390 6.794085 28 C 6.073654 10.008227 13.503632 7.428495 8.889354 29 C 6.290336 9.423633 12.245665 6.034911 7.974608 30 C 6.755900 10.316949 13.431638 7.228296 8.946092 31 C 8.189583 11.715881 14.696720 8.467432 10.208045 32 H 2.789334 2.387925 6.069231 3.304451 4.041703 33 H 3.266288 3.868750 7.410755 2.536766 2.078903 34 H 3.217826 2.282792 6.429086 3.350262 2.061184 35 H 4.400573 4.968493 6.901313 2.509484 5.192074 36 H 4.818510 3.951880 5.428565 3.121841 5.134176 37 H 3.891682 4.675446 7.063161 3.837186 5.915727 38 H 5.159581 4.537280 6.319718 0.973349 2.547317 39 H 6.419044 4.489470 4.494647 2.348309 3.909150 40 H 6.954442 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590312 4.773605 5.423324 42 H 5.678141 2.970645 5.834083 4.872692 2.128573 43 H 2.451378 6.819461 11.090353 6.079008 6.631215 44 H 7.964994 5.998658 6.591554 4.682997 3.127547 45 H 4.424012 8.706424 12.639575 6.988055 8.073770 46 H 4.904937 7.434784 10.098801 3.924138 6.122173 47 H 6.774502 10.870063 14.500124 8.468464 9.802277 48 H 7.116493 9.901232 12.364635 6.202814 8.290151 6 7 8 9 10 6 N 0.000000 7 N 5.225617 0.000000 8 N 7.050554 2.253753 0.000000 9 N 7.614917 10.961646 13.053372 0.000000 10 C 3.213013 2.969889 4.411981 10.375386 0.000000 11 C 2.488334 4.469042 5.834453 10.047121 1.555562 12 C 3.591850 2.427778 3.601612 10.461389 1.547727 13 C 4.647753 3.294024 4.151077 11.798178 1.531823 14 C 2.992568 5.403209 6.895976 10.063245 2.546839 15 C 1.296372 4.946059 6.476777 8.869482 2.534488 16 C 5.514886 4.082816 4.243682 12.912056 2.561590 17 C 5.450030 3.618738 4.525164 12.160170 2.551340 18 C 1.380664 6.099185 7.854016 6.862616 4.405223 19 C 6.840253 4.972888 4.702951 14.201793 3.854640 20 C 6.787294 4.587618 4.959599 13.510381 3.842477 21 C 6.102278 2.198889 1.322884 12.519902 3.526187 22 C 2.315815 6.493653 7.949217 7.761745 4.760268 23 C 7.360932 5.157850 5.022051 14.446036 4.320756 24 C 2.460670 6.876052 8.792982 5.387731 5.527260 25 C 6.532997 1.321992 1.355537 12.114276 4.072711 26 C 3.739889 8.073925 9.903708 4.831544 6.815687 27 C 2.842165 6.700556 8.798354 4.832249 5.589732 28 C 4.878116 8.966657 10.885085 3.509109 7.921706 29 C 4.226461 7.748139 9.886518 3.508771 6.890826 30 C 5.071104 8.820005 10.876307 2.595985 7.953021 31 C 6.475042 9.979697 12.061762 1.158054 9.283227 32 H 3.328726 4.933639 5.913543 10.941380 2.140798 33 H 3.036067 2.721164 4.204820 9.490975 2.159727 34 H 3.997835 3.302552 3.914442 11.069074 2.200615 35 H 2.752186 5.337383 7.093712 9.272770 2.810001 36 H 4.032613 5.492249 6.787105 11.025764 2.769229 37 H 3.215126 6.409206 7.848724 10.085262 3.494362 38 H 3.798607 2.054951 4.152480 9.742889 1.936758 39 H 5.212534 3.575641 4.906689 11.446106 2.725144 40 H 7.583316 5.776813 5.185208 15.052500 4.715148 41 H 7.523227 5.201954 5.603938 13.909000 4.717967 42 H 6.401996 3.226325 2.155210 13.075748 3.916649 43 H 3.358726 7.324282 8.676913 7.724880 5.770729 44 H 7.266045 2.101914 2.151016 12.363377 4.910841 45 H 4.092523 8.464596 10.136508 5.635981 7.100450 46 H 2.469932 5.935510 8.095171 5.651433 4.806776 47 H 5.842848 9.923465 11.779761 3.488965 8.902716 48 H 4.861745 7.896822 10.098059 3.487767 7.225406 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507547 2.889624 3.861742 2.489914 0.000000 16 C 3.167170 3.064996 1.393648 3.840433 4.494160 17 C 3.548719 3.660777 1.395492 3.583429 4.888812 18 C 3.670999 4.425488 5.880541 4.269913 2.216366 19 C 4.441281 4.372692 2.449614 4.853841 5.829518 20 C 4.723227 4.816233 2.436807 4.643017 6.145021 21 C 4.797927 2.527923 3.431182 6.002913 5.394142 22 C 3.914101 4.506453 6.162372 4.777035 2.434717 23 C 5.056884 5.074131 2.788933 5.161712 6.512797 24 C 4.940130 5.573216 7.019831 5.312450 3.585361 25 C 5.598244 3.473894 4.010407 6.515990 6.180260 26 C 6.159326 6.718532 8.317241 6.569413 4.720261 27 C 5.225436 5.825471 7.025054 5.364890 4.127872 28 C 7.354486 7.858195 9.422649 7.643700 5.971465 29 C 6.588828 7.107234 8.299312 6.631948 5.513515 30 C 7.537653 8.026559 9.413853 7.669604 6.301485 31 C 8.921573 9.364557 10.722443 8.981615 7.721616 32 H 1.094993 2.806388 2.643630 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189935 2.642578 34 H 2.721694 1.089874 2.897557 4.203640 3.033771 35 H 2.160619 4.172500 3.509755 1.090490 2.738068 36 H 2.170086 4.239837 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722376 38 H 3.227567 2.450112 2.685729 3.766531 3.750316 39 H 3.735346 3.917148 2.133605 3.577867 4.908520 40 H 5.159344 5.044443 3.426075 5.645410 6.479981 41 H 5.604229 5.735568 3.423561 5.339520 6.999166 42 H 4.942069 2.860788 3.752218 6.229842 5.529014 43 H 4.948849 5.364161 7.159072 5.825734 3.494276 44 H 6.457698 4.456991 4.797616 7.243172 7.037810 45 H 6.334159 6.888483 8.583719 6.863464 4.839119 46 H 4.581200 5.216550 6.173965 4.623377 3.728221 47 H 8.291627 8.766140 10.410430 8.612448 6.866411 48 H 7.060605 7.544448 8.550618 6.972580 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634544 6.767542 0.000000 19 C 1.383902 2.789585 7.991876 0.000000 20 C 2.756200 1.392122 8.106968 2.428094 0.000000 21 C 3.402352 4.185113 6.870456 4.129388 4.804892 22 C 6.652442 7.247175 1.368380 8.008079 8.521572 23 C 2.362373 2.386038 8.617217 1.386676 1.385386 24 C 7.911131 7.745841 1.475048 9.258357 9.117001 25 C 4.534499 4.153217 7.384869 5.130986 4.785577 26 C 9.126019 9.106639 2.508039 10.487481 10.473718 27 C 8.099619 7.516349 2.484433 9.395692 8.888634 28 C 10.322051 10.101083 3.778904 11.674909 11.479507 29 C 9.423131 8.687902 3.763852 10.700841 10.047471 30 C 10.454440 9.913563 4.266656 11.771159 11.286223 31 C 11.808444 11.139271 5.704570 13.109705 12.500547 32 H 2.766009 3.846955 4.314983 3.986052 4.811896 33 H 4.123140 4.470987 3.660353 5.449164 5.722579 34 H 2.941984 4.210034 4.681533 4.229805 5.209822 35 H 4.551009 3.774224 4.071749 5.567082 4.933142 36 H 3.380591 2.959058 5.335422 4.155652 3.803337 37 H 4.574050 4.589825 4.289935 5.531757 5.540667 38 H 3.962581 2.851110 4.918159 5.012432 4.165156 39 H 3.355098 1.083637 6.547199 3.873186 2.148312 40 H 2.153584 3.872220 8.656688 1.082682 3.413417 41 H 3.839240 2.167384 8.869598 3.400585 1.083204 42 H 3.335835 4.693607 7.095663 3.997784 5.204846 43 H 7.568028 8.282266 2.213721 8.915169 9.545098 44 H 5.408739 4.672488 8.125403 5.877646 5.188102 45 H 9.249409 9.498269 2.735433 10.614253 10.840254 46 H 7.331019 6.551325 2.673530 8.582149 7.912591 47 H 11.258030 11.134459 4.655150 12.619839 12.511579 48 H 9.762340 8.771808 4.633909 10.984347 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756494 8.826320 0.000000 24 C 7.935162 2.536642 9.768460 0.000000 25 C 2.091578 7.702576 5.217708 8.163405 0.000000 26 C 9.018936 3.022462 11.072257 1.401382 9.328778 27 C 8.101105 3.766794 9.714268 1.400870 7.981297 28 C 10.095375 4.404269 12.175056 2.421977 10.203077 29 C 9.281991 4.948107 10.949106 2.422059 8.982840 30 C 10.213300 5.202951 12.118632 2.791746 10.045052 31 C 11.475699 6.616686 13.395648 4.229676 11.164082 32 H 4.769704 4.230425 4.838894 5.697233 5.924830 33 H 3.245651 3.817526 6.102003 4.693241 3.888716 34 H 2.642699 4.445457 5.187966 5.972820 4.134719 35 H 6.321399 4.870227 5.693618 4.863819 6.510950 36 H 5.984407 5.798424 4.302194 6.375513 6.461834 37 H 6.875092 4.677659 5.930527 5.330755 7.535811 38 H 3.770806 5.622424 5.056709 5.623462 3.250876 39 H 4.680257 7.217230 3.372224 7.354264 4.237618 40 H 4.581650 8.524816 2.163075 9.987061 5.829758 41 H 5.641586 9.388894 2.141564 9.781134 5.299667 42 H 1.081186 6.862526 4.882265 8.274433 3.152496 43 H 7.558055 1.079927 9.796974 2.941674 8.488664 44 H 3.135929 8.551850 5.751156 8.775381 1.080509 45 H 9.163367 2.726810 11.317339 2.162018 9.695109 46 H 7.455839 4.031227 8.803510 2.146726 7.219658 47 H 10.969751 5.068015 13.169674 3.406306 11.139776 48 H 9.611255 5.890363 11.100870 3.406729 9.087142 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805465 6.152686 8.075679 7.531707 8.391818 33 H 5.793255 4.972678 6.892824 6.217031 7.073914 34 H 7.003600 6.440587 8.236057 7.761893 8.569066 35 H 6.184230 4.662869 7.124718 5.846249 6.978735 36 H 7.651229 6.349741 8.708958 7.585328 8.679116 37 H 6.461407 5.534638 7.555066 6.775398 7.690711 38 H 6.962325 5.267838 7.825230 6.357862 7.561285 39 H 8.745063 6.945652 9.631578 8.025276 9.311015 40 H 11.157975 10.231102 12.393767 11.563086 12.578289 41 H 11.162399 9.422335 12.094475 10.502122 11.793596 42 H 9.288450 8.601703 10.444490 9.837267 10.692705 43 H 2.915979 4.304284 4.246653 5.302437 5.276819 44 H 9.947476 8.449282 10.720968 9.341888 10.443019 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399573 3.328945 0.000000 34 H 9.947775 2.561958 1.782522 0.000000 35 H 8.227317 3.061646 4.270101 4.699877 0.000000 36 H 9.963710 2.502276 4.748156 4.521661 1.777465 37 H 9.003313 2.488040 4.909275 4.831443 1.774748 38 H 8.741800 4.038728 2.568323 3.507205 3.450934 39 H 10.468007 4.301443 4.513825 4.670693 3.444678 40 H 13.943328 4.520772 6.127508 4.696195 6.453151 41 H 12.943795 5.786133 6.577154 6.217231 5.484384 42 H 12.001793 4.678407 3.636342 2.534593 6.707245 43 H 6.618868 5.166482 4.632392 5.207298 5.932825 44 H 11.473951 6.864975 4.778356 5.186518 7.124877 45 H 4.587330 6.825711 5.997496 7.007478 6.639642 46 H 4.600625 5.592880 4.469293 5.940814 3.822502 47 H 2.674411 8.950987 7.787400 9.076042 8.139433 48 H 2.673186 8.068172 6.702801 8.301819 6.074616 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964121 4.801384 0.000000 39 H 3.096273 4.633116 2.389500 0.000000 40 H 4.974724 6.200476 5.988229 4.955803 0.000000 41 H 4.460769 6.230380 4.724364 2.501723 4.297704 42 H 6.205040 6.991430 4.582137 5.346087 4.212824 43 H 6.842646 5.654764 6.600769 8.272190 9.365784 44 H 7.148662 8.296917 3.767895 4.598421 6.605081 45 H 7.950910 6.661139 7.482265 9.248855 11.196935 46 H 5.533751 4.945384 4.346688 5.923819 9.469182 47 H 9.689201 8.460571 8.859439 10.691160 13.301578 48 H 7.840866 7.199136 6.450469 8.003921 11.903138 41 42 43 44 45 41 H 0.000000 42 H 6.127709 0.000000 43 H 10.431292 7.513827 0.000000 44 H 5.502442 4.168940 9.341251 0.000000 45 H 11.600565 9.311143 2.266878 10.393113 0.000000 46 H 8.400490 8.023766 4.774195 7.656017 4.295454 47 H 13.147594 11.272080 4.702548 11.668171 2.461195 48 H 10.446490 10.257012 6.322322 9.331707 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off 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 0.0617345 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6307350129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1344 232. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000778 -0.000003129 -0.000001910 2 9 0.000000500 -0.000002424 -0.000000133 3 9 -0.000000288 0.000001291 0.000000670 4 8 -0.000000360 0.000001403 0.000000709 5 7 0.000000003 -0.000001205 0.000003093 6 7 0.000000183 -0.000000185 -0.000001581 7 7 -0.000000173 0.000000324 0.000003903 8 7 -0.000000058 -0.000001349 0.000005267 9 7 -0.000000513 0.000002741 -0.000001150 10 6 0.000000018 0.000000014 0.000000256 11 6 0.000000153 -0.000000464 -0.000001561 12 6 0.000000233 -0.000001433 0.000001467 13 6 -0.000000073 0.000000388 0.000000413 14 6 -0.000000044 0.000001032 -0.000002765 15 6 0.000000367 -0.000001092 -0.000001699 16 6 0.000000134 -0.000000880 0.000000230 17 6 -0.000000475 0.000001943 0.000000641 18 6 0.000000287 -0.000001130 -0.000001778 19 6 0.000000118 -0.000000610 0.000000244 20 6 -0.000000525 0.000002269 0.000000811 21 6 0.000000086 -0.000001935 0.000003998 22 6 0.000000705 -0.000002773 -0.000001930 23 6 -0.000000237 0.000000967 0.000000569 24 6 0.000000184 -0.000000282 -0.000001614 25 6 -0.000000387 0.000000114 0.000005335 26 6 0.000000275 -0.000001144 -0.000002009 27 6 -0.000000261 0.000001273 -0.000000986 28 6 0.000000204 -0.000000349 -0.000001748 29 6 -0.000000483 0.000002086 -0.000001065 30 6 -0.000000250 0.000001254 -0.000001345 31 6 -0.000000154 0.000002148 -0.000001344 32 1 0.000000411 -0.000001437 -0.000001928 33 1 0.000000211 -0.000001417 0.000001596 34 1 0.000000465 -0.000002608 0.000001043 35 1 -0.000000268 0.000002007 -0.000002393 36 1 -0.000000136 0.000001476 -0.000002675 37 1 0.000000117 0.000000670 -0.000004014 38 1 -0.000000424 0.000001556 0.000001896 39 1 -0.000000647 0.000002905 0.000000836 40 1 0.000000330 -0.000001600 0.000000091 41 1 -0.000000787 0.000003489 0.000001032 42 1 0.000000432 -0.000003164 0.000003448 43 1 0.000000896 -0.000003731 -0.000002090 44 1 -0.000000579 0.000001016 0.000006233 45 1 0.000000647 -0.000002332 -0.000002482 46 1 -0.000000348 0.000001910 -0.000000776 47 1 0.000000371 -0.000000937 -0.000002232 48 1 -0.000000636 0.000003335 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000060 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -1.36D-12 DEPred=-1.99D-11 R= 6.86D-02 Trust test= 6.86D-02 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-9.34327939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37353 0.62647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 -0.00000 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0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00068 0.00000 0.00000 -0.00000 0.00000 -0.00068 D99 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 -0.00000 -0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 -0.00000 -0.00000 -0.00000 0.02103 D103 0.00803 0.00000 -0.00000 -0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 -0.00000 -0.00000 -0.00000 -3.12063 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.917784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550240 2.613103 2 9 0 -3.555636 -0.925044 1.740162 3 9 0 -6.938572 -0.986890 -1.491860 4 8 0 -0.783426 0.307270 -1.221410 5 7 0 -2.204346 2.004699 0.784773 6 7 0 1.569341 -1.036724 0.238606 7 7 0 -1.995096 2.742733 -0.324954 8 7 0 -3.830407 3.466182 0.764843 9 7 0 8.697220 0.779593 -1.731494 10 6 0 -1.506735 -0.179296 -0.116407 11 6 0 -0.867495 -1.537586 0.291258 12 6 0 -1.388214 0.834169 1.047337 13 6 0 -2.976246 -0.397453 -0.489807 14 6 0 -0.783600 -2.491042 -0.903357 15 6 0 0.498880 -1.349181 0.899714 16 6 0 -3.934663 -0.764737 0.452952 17 6 0 -3.420156 -0.237143 -1.803063 18 6 0 2.669322 -0.932471 1.066500 19 6 0 -5.270034 -0.968930 0.152498 20 6 0 -4.751860 -0.432993 -2.158326 21 6 0 -3.307286 2.438476 1.413061 22 6 0 2.416518 -1.173460 2.389557 23 6 0 -5.651667 -0.795623 -1.169315 24 6 0 3.974130 -0.574151 0.479261 25 6 0 -2.994009 3.608053 -0.292414 26 6 0 5.158274 -0.666252 1.223029 27 6 0 4.034625 -0.132303 -0.848725 28 6 0 6.375582 -0.316931 0.660467 29 6 0 5.247472 0.218028 -1.422691 30 6 0 6.421304 0.127373 -0.666623 31 6 0 7.681993 0.488634 -1.256368 32 1 0 -1.519275 -1.969135 1.058043 33 1 0 -0.343963 1.144538 1.132531 34 1 0 -1.719485 0.407367 1.993870 35 1 0 -0.125533 -2.073287 -1.665982 36 1 0 -1.773751 -2.651113 -1.336019 37 1 0 -0.383486 -3.455187 -0.582682 38 1 0 -1.026871 1.242011 -1.341417 39 1 0 -2.694952 0.040087 -2.559034 40 1 0 -5.980308 -1.249776 0.919856 41 1 0 -5.093320 -0.309563 -3.178865 42 1 0 -3.675412 1.985381 2.323089 43 1 0 3.095857 -1.143165 3.228499 44 1 0 -3.115502 4.364837 -1.054003 45 1 0 5.135488 -1.024499 2.246394 46 1 0 3.117838 -0.065166 -1.422351 47 1 0 7.289722 -0.391407 1.238453 48 1 0 5.291180 0.562134 -2.449909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531039 4.239654 6.295540 0.000000 5 N 4.975623 3.364841 6.045292 2.987483 0.000000 6 N 2.561240 5.341586 8.682257 3.077901 4.877424 7 N 5.885764 4.489163 6.301564 2.864134 1.349064 8 N 7.045247 4.506620 5.880753 4.817471 2.186414 9 N 9.345177 12.848762 15.737086 9.506099 11.255072 10 C 3.802560 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351437 2.387201 3.818182 12 C 3.569867 2.876206 6.369478 2.406368 1.450914 13 C 4.990265 2.363643 4.129355 2.416679 2.826786 14 C 3.953178 4.138204 6.363371 2.816329 5.007993 15 C 1.744520 4.162373 7.820906 2.981158 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219732 3.611926 3.610847 2.754460 3.633311 18 C 2.534987 6.261308 9.942826 4.323535 5.697278 19 C 6.536942 2.337042 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144185 4.592821 21 C 5.820464 3.388502 5.775633 4.225205 1.341412 22 C 1.715252 6.012492 10.130050 5.046908 5.833388 23 C 7.480776 3.588196 1.340426 4.991879 4.852245 24 C 3.981017 7.642668 11.096969 5.128696 6.702042 25 C 7.009192 4.999576 6.173471 4.079814 2.086778 26 C 4.698377 8.733077 12.401900 6.498217 7.844375 27 C 4.972929 8.058713 11.025198 4.852394 6.794105 28 C 6.073654 10.008229 13.503631 7.428491 8.889352 29 C 6.290336 9.423639 12.245664 6.034916 7.974628 30 C 6.755900 10.316954 13.431637 7.228297 8.946102 31 C 8.189583 11.715886 14.696718 8.467433 10.208056 32 H 2.789335 2.387924 6.069233 3.304451 4.041703 33 H 3.266282 3.868751 7.410754 2.536767 2.078903 34 H 3.217824 2.282792 6.429085 3.350262 2.061184 35 H 4.400575 4.968490 6.901309 2.509485 5.192074 36 H 4.818511 3.951875 5.428563 3.121843 5.134175 37 H 3.891686 4.675443 7.063161 3.837187 5.915727 38 H 5.159576 4.537280 6.319718 0.973349 2.547317 39 H 6.419043 4.489470 4.494647 2.348309 3.909148 40 H 6.954445 2.580191 2.608400 5.832409 4.986757 41 H 8.326223 5.190388 2.590311 4.773605 5.423321 42 H 5.678140 2.970644 5.834076 4.872691 2.128573 43 H 2.451377 6.819463 11.090355 6.079003 6.631214 44 H 7.964989 5.998660 6.591553 4.682997 3.127547 45 H 4.424012 8.706423 12.639576 6.988048 8.073756 46 H 4.904938 7.434793 10.098801 3.924149 6.122204 47 H 6.774502 10.870064 14.500123 8.468459 9.802270 48 H 7.116494 9.901240 12.364634 6.202822 8.290179 6 7 8 9 10 6 N 0.000000 7 N 5.225621 0.000000 8 N 7.050558 2.253753 0.000000 9 N 7.614917 10.961657 13.053387 0.000000 10 C 3.213015 2.969889 4.411980 10.375389 0.000000 11 C 2.488334 4.469042 5.834452 10.047120 1.555562 12 C 3.591855 2.427778 3.601611 10.461399 1.547727 13 C 4.647753 3.294025 4.151075 11.798179 1.531823 14 C 2.992567 5.403210 6.895974 10.063241 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082818 4.243680 12.912058 2.561590 17 C 5.450030 3.618737 4.525159 12.160168 2.551340 18 C 1.380664 6.099185 7.854019 6.862616 4.405223 19 C 6.840253 4.972889 4.702948 14.201794 3.854640 20 C 6.787294 4.587618 4.959593 13.510378 3.842477 21 C 6.102283 2.198889 1.322884 12.519916 3.526186 22 C 2.315815 6.493649 7.949217 7.761746 4.760267 23 C 7.360932 5.157850 5.022045 14.446034 4.320756 24 C 2.460670 6.876056 8.792988 5.387731 5.527261 25 C 6.533000 1.321992 1.355537 12.114288 4.072710 26 C 3.739890 8.073917 9.903703 4.831544 6.815685 27 C 2.842163 6.700575 8.798377 4.832249 5.589738 28 C 4.878117 8.966652 10.885084 3.509109 7.921705 29 C 4.226459 7.748159 9.886542 3.508771 6.890832 30 C 5.071104 8.820013 10.876319 2.595985 7.953024 31 C 6.475042 9.979707 12.061776 1.158054 9.283230 32 H 3.328726 4.933639 5.913542 10.941380 2.140798 33 H 3.036073 2.721164 4.204821 9.490987 2.159727 34 H 3.997840 3.302552 3.914442 11.069085 2.200615 35 H 2.752184 5.337384 7.093710 9.272766 2.810001 36 H 4.032612 5.492251 6.787102 11.025760 2.769229 37 H 3.215123 6.409206 7.848723 10.085255 3.494362 38 H 3.798608 2.054951 4.152479 9.742892 1.936758 39 H 5.212533 3.575640 4.906683 11.446103 2.725144 40 H 7.583317 5.776815 5.185206 15.052502 4.715148 41 H 7.523226 5.201953 5.603931 13.908996 4.717967 42 H 6.402001 3.226326 2.155210 13.075764 3.916647 43 H 3.358726 7.324277 8.676913 7.724882 5.770727 44 H 7.266048 2.101914 2.151016 12.363389 4.910841 45 H 4.092525 8.464579 10.136493 5.635981 7.100445 46 H 2.469928 5.935543 8.095205 5.651433 4.806786 47 H 5.842849 9.923454 11.779753 3.488965 8.902713 48 H 4.861743 7.896852 10.098093 3.487767 7.225414 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530129 0.000000 14 C 1.530759 3.902281 3.059711 0.000000 15 C 1.507547 2.889626 3.861742 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840430 4.494161 17 C 3.548720 3.660776 1.395492 3.583429 4.888812 18 C 3.670999 4.425492 5.880541 4.269912 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829520 20 C 4.723228 4.816232 2.436807 4.643016 6.145021 21 C 4.797926 2.527923 3.431179 6.002911 5.394143 22 C 3.914101 4.506453 6.162372 4.777035 2.434717 23 C 5.056885 5.074131 2.788933 5.161710 6.512798 24 C 4.940130 5.573222 7.019831 5.312448 3.585361 25 C 5.598244 3.473894 4.010406 6.515990 6.180260 26 C 6.159327 6.718529 8.317239 6.569418 4.720262 27 C 5.225434 5.825487 7.025058 5.364879 4.127871 28 C 7.354487 7.858195 9.422648 7.643703 5.971466 29 C 6.588826 7.107250 8.299315 6.631938 5.513514 30 C 7.537653 8.026567 9.413853 7.669601 6.301485 31 C 8.921572 9.364566 10.722444 8.981611 7.721616 32 H 1.094993 2.806387 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189936 2.642579 34 H 2.721694 1.089874 2.897557 4.203639 3.033774 35 H 2.160619 4.172501 3.509753 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722376 38 H 3.227567 2.450112 2.685730 3.766532 3.750315 39 H 3.735347 3.917147 2.133605 3.577869 4.908520 40 H 5.159343 5.044443 3.426075 5.645407 6.479982 41 H 5.604231 5.735567 3.423561 5.339521 6.999166 42 H 4.942067 2.860788 3.752214 6.229839 5.529016 43 H 4.948849 5.364159 7.159072 5.825735 3.494276 44 H 6.457698 4.456991 4.797616 7.243172 7.037810 45 H 6.334162 6.888473 8.583717 6.863474 4.839121 46 H 4.581196 5.216576 6.173970 4.623359 3.728219 47 H 8.291628 8.766136 10.410428 8.612454 6.866412 48 H 7.060602 7.544470 8.550622 6.972565 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634545 6.767541 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402350 4.185108 6.870461 4.129385 4.804887 22 C 6.652443 7.247174 1.368381 8.008081 8.521572 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911133 7.745840 1.475048 9.258358 9.117000 25 C 4.534500 4.153214 7.384870 5.130986 4.785574 26 C 9.126019 9.106637 2.508039 10.487481 10.473716 27 C 8.099623 7.516350 2.484433 9.395695 8.888633 28 C 10.322052 10.101081 3.778905 11.674910 11.479505 29 C 9.423135 8.687902 3.763852 10.700843 10.047469 30 C 10.454442 9.913561 4.266656 11.771160 11.286221 31 C 11.808446 11.139270 5.704570 13.109706 12.500545 32 H 2.766010 3.846957 4.314984 3.986053 4.811899 33 H 4.123140 4.470986 3.660357 5.449164 5.722578 34 H 2.941984 4.210033 4.681538 4.229804 5.209821 35 H 4.551006 3.774223 4.071748 5.567079 4.933140 36 H 3.380588 2.959059 5.335422 4.155649 3.803338 37 H 4.574049 4.589826 4.289934 5.531755 5.540668 38 H 3.962581 2.851110 4.918158 5.012432 4.165156 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839241 2.167384 8.869597 3.400585 1.083204 42 H 3.335831 4.693601 7.095669 3.997779 5.204839 43 H 7.568030 8.282265 2.213722 8.915171 9.545097 44 H 5.408740 4.672486 8.125404 5.877647 5.188099 45 H 9.249408 9.498267 2.735433 10.614253 10.840253 46 H 7.331025 6.551327 2.673530 8.582152 7.912591 47 H 11.258029 11.134456 4.655150 12.619838 12.511577 48 H 9.762345 8.771809 4.633909 10.984349 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756489 8.826321 0.000000 24 C 7.935170 2.536642 9.768460 0.000000 25 C 2.091578 7.702573 5.217707 8.163410 0.000000 26 C 9.018933 3.022461 11.072257 1.401382 9.328771 27 C 8.101126 3.766796 9.714269 1.400870 7.981318 28 C 10.095376 4.404269 12.175055 2.421977 10.203074 29 C 9.282014 4.948108 10.949106 2.422059 8.982862 30 C 10.213312 5.202952 12.118632 2.791746 10.045062 31 C 11.475713 6.616687 13.395647 4.229677 11.164094 32 H 4.769703 4.230425 4.838896 5.697233 5.924829 33 H 3.245652 3.817524 6.102003 4.693248 3.888716 34 H 2.642699 4.445459 5.187965 5.972827 4.134719 35 H 6.321398 4.870227 5.693615 4.863817 6.510949 36 H 5.984404 5.798425 4.302193 6.375512 6.461833 37 H 6.875090 4.677661 5.930527 5.330751 7.535811 38 H 3.770805 5.622419 5.056709 5.623462 3.250875 39 H 4.680252 7.217228 3.372224 7.354262 4.237614 40 H 4.581648 8.524819 2.163075 9.987063 5.829758 41 H 5.641580 9.388894 2.141564 9.781132 5.299663 42 H 1.081186 6.862529 4.882259 8.274442 3.152496 43 H 7.558056 1.079927 9.796975 2.941674 8.488661 44 H 3.135929 8.551847 5.751154 8.775385 1.080509 45 H 9.163355 2.726807 11.317339 2.162018 9.695091 46 H 7.455871 4.031229 8.803511 2.146726 7.219693 47 H 10.969746 5.068014 13.169673 3.406306 11.139765 48 H 9.611286 5.890365 11.100870 3.406729 9.087176 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152684 8.075680 7.531705 8.391817 33 H 5.793252 4.972699 6.892824 6.217052 7.073925 34 H 7.003601 6.440604 8.236060 7.761909 8.569076 35 H 6.184234 4.662858 7.124721 5.846238 6.978731 36 H 7.651234 6.349731 8.708960 7.585318 8.679113 37 H 6.461413 5.534622 7.555069 6.775383 7.690705 38 H 6.962318 5.267848 7.825225 6.357872 7.561288 39 H 8.745060 6.945652 9.631575 8.025275 9.311012 40 H 11.157976 10.231105 12.393769 11.563089 12.578292 41 H 11.162396 9.422333 12.094472 10.502118 11.793593 42 H 9.288450 8.601724 10.444493 9.837290 10.692719 43 H 2.915977 4.304287 4.246652 5.302440 5.276821 44 H 9.947467 8.449303 10.720962 9.341911 10.443027 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399584 3.328944 0.000000 34 H 9.947785 2.561956 1.782522 0.000000 35 H 8.227313 3.061646 4.270104 4.699877 0.000000 36 H 9.963706 2.502276 4.748157 4.521659 1.777465 37 H 9.003306 2.488040 4.909276 4.831443 1.774747 38 H 8.741803 4.038728 2.568323 3.507205 3.450935 39 H 10.468004 4.301446 4.513824 4.670692 3.444677 40 H 13.943331 4.520773 6.127507 4.696194 6.453148 41 H 12.943791 5.786136 6.577153 6.217230 5.484382 42 H 12.001808 4.678404 3.636344 2.534594 6.707243 43 H 6.618870 5.166483 4.632389 5.207300 5.932826 44 H 11.473961 6.864975 4.778356 5.186518 7.124877 45 H 4.587330 6.825714 5.997483 7.007471 6.639652 46 H 4.600625 5.592876 4.469326 5.940837 3.822481 47 H 2.674412 8.950989 7.787394 9.076041 8.139440 48 H 2.673186 8.068168 6.702829 8.301840 6.074600 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964123 4.801384 0.000000 39 H 3.096277 4.633118 2.389499 0.000000 40 H 4.974720 6.200474 5.988229 4.955803 0.000000 41 H 4.460771 6.230382 4.724363 2.501723 4.297704 42 H 6.205035 6.991428 4.582136 5.346082 4.212819 43 H 6.842646 5.654765 6.600763 8.272187 9.365787 44 H 7.148663 8.296917 3.767894 4.598417 6.605082 45 H 7.950920 6.661155 7.482254 9.248852 11.196935 46 H 5.533734 4.945357 4.346708 5.923820 9.469186 47 H 9.689207 8.460580 8.859431 10.691156 13.301579 48 H 7.840852 7.199114 6.450485 8.003921 11.903141 41 42 43 44 45 41 H 0.000000 42 H 6.127702 0.000000 43 H 10.431291 7.513830 0.000000 44 H 5.502438 4.168940 9.341246 0.000000 45 H 11.600564 9.311134 2.266872 10.393093 0.000000 46 H 8.400487 8.023797 4.774199 7.656052 4.295454 47 H 13.147591 11.272078 4.702545 11.668158 2.461194 48 H 10.446487 10.257042 6.322326 9.331742 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off 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 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306691732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000784 -0.000003085 -0.000001930 2 9 0.000000490 -0.000002415 -0.000000117 3 9 -0.000000294 0.000001284 0.000000670 4 8 -0.000000378 0.000001412 0.000000724 5 7 0.000000021 -0.000001126 0.000003028 6 7 0.000000201 -0.000000186 -0.000001620 7 7 -0.000000298 0.000000184 0.000004003 8 7 -0.000000103 -0.000001210 0.000005300 9 7 -0.000000430 0.000002760 -0.000001194 10 6 -0.000000010 0.000000010 0.000000283 11 6 0.000000183 -0.000000503 -0.000001564 12 6 0.000000175 -0.000001367 0.000001469 13 6 -0.000000096 0.000000377 0.000000392 14 6 -0.000000053 0.000001045 -0.000002760 15 6 0.000000258 -0.000001130 -0.000001663 16 6 0.000000185 -0.000000866 0.000000148 17 6 -0.000000459 0.000001942 0.000000701 18 6 0.000000347 -0.000001121 -0.000001710 19 6 0.000000121 -0.000000611 0.000000285 20 6 -0.000000489 0.000002272 0.000000814 21 6 0.000000221 -0.000002079 0.000004001 22 6 0.000000711 -0.000002787 -0.000001959 23 6 -0.000000260 0.000000966 0.000000540 24 6 0.000000121 -0.000000282 -0.000001624 25 6 -0.000000312 0.000000123 0.000005256 26 6 0.000000326 -0.000001174 -0.000001995 27 6 -0.000000235 0.000001308 -0.000001000 28 6 0.000000277 -0.000000313 -0.000001948 29 6 -0.000000345 0.000002130 -0.000000985 30 6 -0.000000148 0.000001271 -0.000001359 31 6 -0.000000481 0.000002062 -0.000001187 32 1 0.000000428 -0.000001434 -0.000001951 33 1 0.000000196 -0.000001423 0.000001595 34 1 0.000000482 -0.000002603 0.000001033 35 1 -0.000000268 0.000002005 -0.000002401 36 1 -0.000000130 0.000001476 -0.000002673 37 1 0.000000121 0.000000667 -0.000004013 38 1 -0.000000410 0.000001547 0.000001881 39 1 -0.000000659 0.000002890 0.000000839 40 1 0.000000322 -0.000001598 0.000000093 41 1 -0.000000790 0.000003478 0.000001031 42 1 0.000000434 -0.000003145 0.000003472 43 1 0.000000896 -0.000003731 -0.000002091 44 1 -0.000000591 0.000001034 0.000006224 45 1 0.000000639 -0.000002382 -0.000002485 46 1 -0.000000374 0.000001948 -0.000000767 47 1 0.000000334 -0.000000983 -0.000002250 48 1 -0.000000661 0.000003363 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000020 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -6.68D-11 DEPred=-1.92D-11 R= 3.49D+00 Trust test= 3.49D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.32950806D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 -0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 -0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 -0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00611 D4 3.12663 0.00000 0.00000 -0.00000 -0.00000 3.12663 D5 -2.90048 0.00000 0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 0.00000 0.00000 -0.00000 -0.00000 -0.82162 D7 1.30042 -0.00000 0.00000 -0.00000 -0.00000 1.30042 D8 3.02896 0.00000 0.00000 0.00000 0.00000 3.02897 D9 0.01399 0.00000 0.00000 0.00000 0.00000 0.01399 D10 -1.01983 -0.00000 0.00000 0.00000 0.00000 -1.01983 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0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.276466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550231 2.613105 2 9 0 -3.555637 -0.925044 1.740163 3 9 0 -6.938570 -0.986896 -1.491862 4 8 0 -0.783426 0.307271 -1.221409 5 7 0 -2.204349 2.004700 0.784772 6 7 0 1.569342 -1.036723 0.238607 7 7 0 -1.995100 2.742733 -0.324956 8 7 0 -3.830411 3.466183 0.764841 9 7 0 8.697222 0.779585 -1.731496 10 6 0 -1.506736 -0.179295 -0.116406 11 6 0 -0.867494 -1.537585 0.291260 12 6 0 -1.388216 0.834171 1.047337 13 6 0 -2.976245 -0.397454 -0.489807 14 6 0 -0.783599 -2.491041 -0.903355 15 6 0 0.498881 -1.349178 0.899716 16 6 0 -3.934663 -0.764737 0.452952 17 6 0 -3.420155 -0.237145 -1.803064 18 6 0 2.669322 -0.932468 1.066501 19 6 0 -5.270034 -0.968933 0.152497 20 6 0 -4.751859 -0.432997 -2.158327 21 6 0 -3.307289 2.438477 1.413061 22 6 0 2.416519 -1.173452 2.389559 23 6 0 -5.651666 -0.795627 -1.169317 24 6 0 3.974131 -0.574150 0.479262 25 6 0 -2.994012 3.608053 -0.292416 26 6 0 5.158276 -0.666264 1.223025 27 6 0 4.034624 -0.132291 -0.848721 28 6 0 6.375585 -0.316945 0.660462 29 6 0 5.247472 0.218038 -1.422688 30 6 0 6.421305 0.127370 -0.666624 31 6 0 7.681994 0.488629 -1.256369 32 1 0 -1.519274 -1.969134 1.058045 33 1 0 -0.343966 1.144541 1.132532 34 1 0 -1.719487 0.407369 1.993871 35 1 0 -0.125533 -2.073285 -1.665981 36 1 0 -1.773750 -2.651114 -1.336016 37 1 0 -0.383483 -3.455185 -0.582679 38 1 0 -1.026872 1.242012 -1.341417 39 1 0 -2.694951 0.040085 -2.559034 40 1 0 -5.980308 -1.249778 0.919854 41 1 0 -5.093318 -0.309568 -3.178867 42 1 0 -3.675414 1.985382 2.323088 43 1 0 3.095857 -1.143155 3.228500 44 1 0 -3.115506 4.364836 -1.054005 45 1 0 5.135491 -1.024522 2.246386 46 1 0 3.117836 -0.065144 -1.422344 47 1 0 7.289727 -0.391432 1.238445 48 1 0 5.291179 0.562153 -2.449902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531037 4.239654 6.295540 0.000000 5 N 4.975619 3.364840 6.045293 2.987483 0.000000 6 N 2.561240 5.341587 8.682256 3.077902 4.877427 7 N 5.885760 4.489162 6.301563 2.864133 1.349064 8 N 7.045243 4.506620 5.880755 4.817471 2.186414 9 N 9.345177 12.848764 15.737086 9.506101 11.255077 10 C 3.802558 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114585 6.351437 2.387201 3.818182 12 C 3.569864 2.876206 6.369479 2.406368 1.450914 13 C 4.990264 2.363643 4.129355 2.416679 2.826786 14 C 3.953180 4.138204 6.363370 2.816329 5.007993 15 C 1.744520 4.162374 7.820906 2.981158 4.309195 16 C 5.225500 1.351396 3.585403 3.725988 3.282358 17 C 6.219731 3.611926 3.610847 2.754461 3.633311 18 C 2.534987 6.261310 9.942826 4.323534 5.697280 19 C 6.536942 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592821 21 C 5.820461 3.388502 5.775635 4.225205 1.341412 22 C 1.715252 6.012493 10.130050 5.046907 5.833388 23 C 7.480775 3.588196 1.340426 4.991879 4.852246 24 C 3.981017 7.642670 11.096969 5.128696 6.702045 25 C 7.009189 4.999576 6.173473 4.079814 2.086778 26 C 4.698377 8.733080 12.401900 6.498219 7.844385 27 C 4.972929 8.058713 11.025197 4.852393 6.794102 28 C 6.073654 10.008232 13.503632 7.428494 8.889362 29 C 6.290336 9.423640 12.245664 6.034915 7.974627 30 C 6.755900 10.316955 13.431637 7.228298 8.946106 31 C 8.189583 11.715888 14.696718 8.467434 10.208061 32 H 2.789336 2.387925 6.069233 3.304451 4.041703 33 H 3.266278 3.868751 7.410754 2.536766 2.078903 34 H 3.217822 2.282792 6.429086 3.350262 2.061184 35 H 4.400577 4.968490 6.901307 2.509484 5.192074 36 H 4.818513 3.951875 5.428562 3.121845 5.134176 37 H 3.891688 4.675444 7.063161 3.837187 5.915727 38 H 5.159573 4.537280 6.319718 0.973349 2.547317 39 H 6.419042 4.489470 4.494647 2.348309 3.909148 40 H 6.954445 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423322 42 H 5.678137 2.970644 5.834079 4.872691 2.128573 43 H 2.451378 6.819465 11.090355 6.079001 6.631213 44 H 7.964986 5.998660 6.591554 4.682997 3.127547 45 H 4.424012 8.706427 12.639576 6.988051 8.073769 46 H 4.904937 7.434791 10.098800 3.924144 6.122195 47 H 6.774502 10.870068 14.500124 8.468462 9.802282 48 H 7.116493 9.901240 12.364633 6.202820 8.290175 6 7 8 9 10 6 N 0.000000 7 N 5.225623 0.000000 8 N 7.050561 2.253753 0.000000 9 N 7.614917 10.961663 13.053394 0.000000 10 C 3.213016 2.969889 4.411980 10.375390 0.000000 11 C 2.488334 4.469042 5.834453 10.047120 1.555562 12 C 3.591857 2.427778 3.601611 10.461403 1.547727 13 C 4.647754 3.294024 4.151075 11.798180 1.531822 14 C 2.992565 5.403210 6.895974 10.063239 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514888 4.082817 4.243681 12.912059 2.561590 17 C 5.450030 3.618737 4.525160 12.160168 2.551340 18 C 1.380664 6.099187 7.854021 6.862616 4.405224 19 C 6.840254 4.972888 4.702949 14.201795 3.854640 20 C 6.787294 4.587617 4.959595 13.510378 3.842477 21 C 6.102285 2.198889 1.322884 12.519922 3.526187 22 C 2.315815 6.493649 7.949217 7.761745 4.760266 23 C 7.360932 5.157849 5.022047 14.446035 4.320756 24 C 2.460670 6.876059 8.792992 5.387731 5.527262 25 C 6.533003 1.321992 1.355537 12.114295 4.072711 26 C 3.739889 8.073927 9.903714 4.831544 6.815688 27 C 2.842164 6.700572 8.798373 4.832249 5.589737 28 C 4.878116 8.966663 10.885095 3.509109 7.921708 29 C 4.226460 7.748158 9.886540 3.508771 6.890832 30 C 5.071104 8.820019 10.876324 2.595985 7.953025 31 C 6.475042 9.979713 12.061782 1.158054 9.283232 32 H 3.328726 4.933638 5.913542 10.941379 2.140798 33 H 3.036076 2.721164 4.204820 9.490992 2.159727 34 H 3.997843 3.302551 3.914442 11.069089 2.200615 35 H 2.752184 5.337383 7.093709 9.272765 2.810000 36 H 4.032611 5.492251 6.787103 11.025758 2.769229 37 H 3.215120 6.409206 7.848723 10.085250 3.494362 38 H 3.798609 2.054951 4.152480 9.742895 1.936758 39 H 5.212533 3.575640 4.906685 11.446103 2.725144 40 H 7.583317 5.776814 5.185207 15.052504 4.715148 41 H 7.523225 5.201952 5.603933 13.908995 4.717967 42 H 6.402004 3.226326 2.155210 13.075769 3.916648 43 H 3.358726 7.324276 8.676911 7.724881 5.770727 44 H 7.266050 2.101914 2.151016 12.363396 4.910841 45 H 4.092523 8.464593 10.136508 5.635981 7.100449 46 H 2.469930 5.935532 8.095195 5.651433 4.806783 47 H 5.842848 9.923468 11.779768 3.488965 8.902717 48 H 4.861744 7.896846 10.098087 3.487767 7.225413 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521268 2.530129 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889626 3.861742 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840430 4.494161 17 C 3.548720 3.660776 1.395492 3.583428 4.888811 18 C 3.670999 4.425494 5.880541 4.269912 2.216366 19 C 4.441281 4.372692 2.449614 4.853838 5.829520 20 C 4.723228 4.816233 2.436807 4.643015 6.145021 21 C 4.797927 2.527923 3.431180 6.002912 5.394143 22 C 3.914101 4.506452 6.162372 4.777036 2.434717 23 C 5.056885 5.074131 2.788933 5.161709 6.512798 24 C 4.940130 5.573225 7.019832 5.312446 3.585361 25 C 5.598244 3.473894 4.010407 6.515990 6.180260 26 C 6.159326 6.718536 8.317241 6.569413 4.720261 27 C 5.225435 5.825485 7.025057 5.364882 4.127872 28 C 7.354486 7.858202 9.422650 7.643698 5.971465 29 C 6.588827 7.107249 8.299315 6.631940 5.513514 30 C 7.537653 8.026571 9.413854 7.669599 6.301485 31 C 8.921572 9.364570 10.722445 8.981609 7.721616 32 H 1.094993 2.806387 2.643631 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642580 34 H 2.721694 1.089874 2.897557 4.203639 3.033774 35 H 2.160619 4.172501 3.509752 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766532 3.750314 39 H 3.735347 3.917147 2.133605 3.577868 4.908519 40 H 5.159343 5.044443 3.426075 5.645406 6.479982 41 H 5.604230 5.735567 3.423561 5.339519 6.999165 42 H 4.942068 2.860788 3.752216 6.229840 5.529016 43 H 4.948849 5.364158 7.159071 5.825736 3.494276 44 H 6.457698 4.456991 4.797616 7.243172 7.037810 45 H 6.334160 6.888484 8.583719 6.863466 4.839119 46 H 4.581198 5.216569 6.173968 4.623366 3.728220 47 H 8.291627 8.766145 10.410431 8.612447 6.866411 48 H 7.060604 7.544467 8.550621 6.972569 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634546 6.767541 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402351 4.185110 6.870463 4.129386 4.804889 22 C 6.652444 7.247173 1.368380 8.008081 8.521571 23 C 2.362373 2.386038 8.617218 1.386676 1.385386 24 C 7.911134 7.745840 1.475048 9.258359 9.117000 25 C 4.534500 4.153215 7.384872 5.130986 4.785576 26 C 9.126021 9.106638 2.508039 10.487483 10.473717 27 C 8.099622 7.516349 2.484433 9.395694 8.888632 28 C 10.322054 10.101082 3.778904 11.674911 11.479505 29 C 9.423135 8.687902 3.763852 10.700843 10.047469 30 C 10.454443 9.913561 4.266656 11.771161 11.286221 31 C 11.808447 11.139270 5.704570 13.109707 12.500545 32 H 2.766011 3.846957 4.314984 3.986053 4.811899 33 H 4.123140 4.470986 3.660359 5.449164 5.722578 34 H 2.941984 4.210033 4.681540 4.229805 5.209822 35 H 4.551005 3.774220 4.071748 5.567077 4.933137 36 H 3.380587 2.959059 5.335421 4.155648 3.803337 37 H 4.574049 4.589826 4.289932 5.531756 5.540668 38 H 3.962581 2.851110 4.918158 5.012432 4.165156 39 H 3.355098 1.083637 6.547197 3.873186 2.148312 40 H 2.153584 3.872220 8.656690 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335833 4.693604 7.095671 3.997781 5.204842 43 H 7.568030 8.282264 2.213721 8.915171 9.545097 44 H 5.408740 4.672486 8.125405 5.877647 5.188100 45 H 9.249410 9.498268 2.735433 10.614255 10.840253 46 H 7.331024 6.551325 2.673530 8.582151 7.912590 47 H 11.258032 11.134458 4.655150 12.619840 12.511577 48 H 9.762344 8.771808 4.633909 10.984349 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838242 0.000000 23 C 4.756491 8.826321 0.000000 24 C 7.935173 2.536642 9.768460 0.000000 25 C 2.091578 7.702572 5.217708 8.163413 0.000000 26 C 9.018943 3.022462 11.072257 1.401382 9.328781 27 C 8.101123 3.766794 9.714268 1.400870 7.981314 28 C 10.095385 4.404269 12.175056 2.421977 10.203084 29 C 9.282012 4.948107 10.949105 2.422059 8.982860 30 C 10.213317 5.202951 12.118632 2.791746 10.045067 31 C 11.475718 6.616686 13.395647 4.229677 11.164100 32 H 4.769703 4.230426 4.838896 5.697233 5.924829 33 H 3.245651 3.817523 6.102003 4.693252 3.888716 34 H 2.642699 4.445459 5.187965 5.972830 4.134719 35 H 6.321397 4.870228 5.693613 4.863817 6.510948 36 H 5.984405 5.798425 4.302192 6.375511 6.461834 37 H 6.875091 4.677661 5.930527 5.330748 7.535811 38 H 3.770806 5.622418 5.056709 5.623463 3.250876 39 H 4.680254 7.217227 3.372224 7.354262 4.237616 40 H 4.581649 8.524820 2.163075 9.987064 5.829758 41 H 5.641582 9.388893 2.141564 9.781132 5.299664 42 H 1.081186 6.862529 4.882261 8.274445 3.152496 43 H 7.558054 1.079927 9.796975 2.941674 8.488659 44 H 3.135929 8.551846 5.751155 8.775388 1.080509 45 H 9.163369 2.726809 11.317339 2.162018 9.695106 46 H 7.455861 4.031228 8.803510 2.146726 7.219681 47 H 10.969759 5.068015 13.169674 3.406306 11.139780 48 H 9.611281 5.890363 11.100870 3.406729 9.087169 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805466 6.152685 8.075679 7.531706 8.391817 33 H 5.793261 4.972697 6.892833 6.217051 7.073930 34 H 7.003608 6.440602 8.236067 7.761909 8.569079 35 H 6.184230 4.662861 7.124717 5.846241 6.978730 36 H 7.651229 6.349735 8.708956 7.585321 8.679111 37 H 6.461404 5.534625 7.555061 6.775384 7.690701 38 H 6.962323 5.267846 7.825230 6.357870 7.561290 39 H 8.745060 6.945650 9.631575 8.025274 9.311012 40 H 11.157978 10.231105 12.393770 11.563089 12.578293 41 H 11.162396 9.422332 12.094472 10.502118 11.793593 42 H 9.288459 8.601722 10.444502 9.837288 10.692723 43 H 2.915978 4.304285 4.246653 5.302437 5.276820 44 H 9.947478 8.449299 10.720974 9.341909 10.443033 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801043 0.000000 33 H 8.399589 3.328944 0.000000 34 H 9.947789 2.561956 1.782522 0.000000 35 H 8.227312 3.061646 4.270104 4.699877 0.000000 36 H 9.963705 2.502275 4.748158 4.521659 1.777465 37 H 9.003301 2.488041 4.909276 4.831443 1.774747 38 H 8.741806 4.038728 2.568323 3.507205 3.450934 39 H 10.468004 4.301445 4.513824 4.670692 3.444675 40 H 13.943332 4.520774 6.127508 4.696195 6.453146 41 H 12.943791 5.786136 6.577153 6.217230 5.484379 42 H 12.001813 4.678405 3.636343 2.534593 6.707243 43 H 6.618869 5.166483 4.632388 5.207299 5.932827 44 H 11.473968 6.864975 4.778355 5.186518 7.124876 45 H 4.587330 6.825712 5.997495 7.007481 6.639646 46 H 4.600625 5.592878 4.469317 5.940832 3.822490 47 H 2.674411 8.950987 7.787406 9.076050 8.139434 48 H 2.673186 8.068170 6.702825 8.301838 6.074605 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964124 4.801384 0.000000 39 H 3.096278 4.633117 2.389499 0.000000 40 H 4.974718 6.200474 5.988229 4.955803 0.000000 41 H 4.460770 6.230381 4.724363 2.501723 4.297704 42 H 6.205036 6.991429 4.582136 5.346083 4.212821 43 H 6.842647 5.654766 6.600761 8.272186 9.365788 44 H 7.148664 8.296917 3.767895 4.598418 6.605082 45 H 7.950913 6.661141 7.482260 9.248852 11.196938 46 H 5.533742 4.945366 4.346701 5.923818 9.469185 47 H 9.689201 8.460568 8.859438 10.691157 13.301582 48 H 7.840857 7.199119 6.450482 8.003919 11.903141 41 42 43 44 45 41 H 0.000000 42 H 6.127704 0.000000 43 H 10.431290 7.513829 0.000000 44 H 5.502439 4.168940 9.341244 0.000000 45 H 11.600563 9.311147 2.266876 10.393109 0.000000 46 H 8.400486 8.023788 4.774196 7.656040 4.295454 47 H 13.147591 11.272090 4.702547 11.668174 2.461195 48 H 10.446486 10.257037 6.322323 9.331735 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617344 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306331358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3357 1641. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000796 -0.000003214 -0.000001996 2 9 0.000000502 -0.000002418 -0.000000114 3 9 -0.000000313 0.000001288 0.000000672 4 8 -0.000000376 0.000001421 0.000000686 5 7 -0.000000018 -0.000001090 0.000002998 6 7 0.000000235 -0.000000202 -0.000001602 7 7 -0.000000202 0.000000272 0.000004135 8 7 -0.000000039 -0.000001071 0.000005415 9 7 -0.000000466 0.000002777 -0.000001165 10 6 -0.000000005 0.000000001 0.000000308 11 6 0.000000183 -0.000000447 -0.000001554 12 6 0.000000175 -0.000001353 0.000001474 13 6 -0.000000115 0.000000356 0.000000340 14 6 -0.000000045 0.000001024 -0.000002755 15 6 0.000000216 -0.000001058 -0.000001600 16 6 0.000000185 -0.000000870 0.000000156 17 6 -0.000000435 0.000001930 0.000000723 18 6 0.000000378 -0.000001109 -0.000001702 19 6 0.000000113 -0.000000608 0.000000281 20 6 -0.000000514 0.000002266 0.000000800 21 6 0.000000229 -0.000002176 0.000003927 22 6 0.000000704 -0.000002738 -0.000001975 23 6 -0.000000235 0.000000977 0.000000541 24 6 0.000000106 -0.000000309 -0.000001636 25 6 -0.000000417 -0.000000052 0.000005117 26 6 0.000000323 -0.000001108 -0.000002013 27 6 -0.000000227 0.000001254 -0.000001019 28 6 0.000000215 -0.000000302 -0.000001873 29 6 -0.000000383 0.000002080 -0.000000991 30 6 -0.000000169 0.000001281 -0.000001361 31 6 -0.000000377 0.000002063 -0.000001255 32 1 0.000000431 -0.000001442 -0.000001935 33 1 0.000000191 -0.000001438 0.000001599 34 1 0.000000482 -0.000002595 0.000001023 35 1 -0.000000267 0.000002004 -0.000002397 36 1 -0.000000133 0.000001480 -0.000002677 37 1 0.000000115 0.000000660 -0.000004018 38 1 -0.000000410 0.000001543 0.000001883 39 1 -0.000000657 0.000002897 0.000000843 40 1 0.000000323 -0.000001597 0.000000099 41 1 -0.000000790 0.000003483 0.000001028 42 1 0.000000417 -0.000003133 0.000003468 43 1 0.000000897 -0.000003737 -0.000002087 44 1 -0.000000598 0.000001047 0.000006236 45 1 0.000000643 -0.000002340 -0.000002453 46 1 -0.000000351 0.000001910 -0.000000783 47 1 0.000000339 -0.000000939 -0.000002223 48 1 -0.000000656 0.000003330 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000056 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 8.28D-11 DEPred=-1.28D-12 R=-6.48D+01 Trust test=-6.48D+01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-9.31798273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-6.055425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758156 -1.550248 2.613092 2 9 0 -3.555635 -0.925071 1.740153 3 9 0 -6.938572 -0.986869 -1.491867 4 8 0 -0.783425 0.307286 -1.221402 5 7 0 -2.204348 2.004692 0.784798 6 7 0 1.569343 -1.036725 0.238599 7 7 0 -1.995092 2.742742 -0.324917 8 7 0 -3.830415 3.466169 0.764874 9 7 0 8.697225 0.779578 -1.731500 10 6 0 -1.506735 -0.179293 -0.116406 11 6 0 -0.867494 -1.537587 0.291245 12 6 0 -1.388216 0.834159 1.047350 13 6 0 -2.976245 -0.397447 -0.489808 14 6 0 -0.783597 -2.491029 -0.903381 15 6 0 0.498881 -1.349186 0.899704 16 6 0 -3.934662 -0.764744 0.452946 17 6 0 -3.420157 -0.237116 -1.803062 18 6 0 2.669322 -0.932473 1.066495 19 6 0 -5.270033 -0.968934 0.152490 20 6 0 -4.751861 -0.432961 -2.158327 21 6 0 -3.307297 2.438454 1.413082 22 6 0 2.416515 -1.173468 2.389551 23 6 0 -5.651667 -0.795606 -1.169321 24 6 0 3.974131 -0.574153 0.479258 25 6 0 -2.994012 3.608053 -0.292377 26 6 0 5.158261 -0.666147 1.223061 27 6 0 4.034642 -0.132415 -0.848764 28 6 0 6.375570 -0.316831 0.660497 29 6 0 5.247490 0.217910 -1.422732 30 6 0 6.421307 0.127362 -0.666630 31 6 0 7.681996 0.488619 -1.256375 32 1 0 -1.519273 -1.969145 1.058024 33 1 0 -0.343966 1.144528 1.132550 34 1 0 -1.719488 0.407346 1.993878 35 1 0 -0.125531 -2.073263 -1.666002 36 1 0 -1.773747 -2.651097 -1.336045 37 1 0 -0.383480 -3.455176 -0.582718 38 1 0 -1.026867 1.242030 -1.341397 39 1 0 -2.694953 0.040126 -2.559029 40 1 0 -5.980306 -1.249791 0.919843 41 1 0 -5.093322 -0.309515 -3.178864 42 1 0 -3.675428 1.985345 2.323100 43 1 0 3.095851 -1.143184 3.228495 44 1 0 -3.115501 4.364847 -1.053957 45 1 0 5.135465 -1.024302 2.246458 46 1 0 3.117866 -0.065359 -1.422417 47 1 0 7.289699 -0.391223 1.238512 48 1 0 5.291209 0.561930 -2.449978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445409 0.000000 3 F 8.741151 4.679107 0.000000 4 O 4.531032 4.239653 6.295540 0.000000 5 N 4.975609 3.364846 6.045289 2.987482 0.000000 6 N 2.561239 5.341584 8.682259 3.077903 4.877427 7 N 5.885748 4.489172 6.301569 2.864135 1.349064 8 N 7.045235 4.506624 5.880736 4.817466 2.186414 9 N 9.345180 12.848765 15.737087 9.506102 11.255086 10 C 3.802553 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114581 6.351439 2.387200 3.818182 12 C 3.569854 2.876208 6.369476 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826785 14 C 3.953183 4.138200 6.363375 2.816328 5.007993 15 C 1.744520 4.162370 7.820908 2.981157 4.309193 16 C 5.225494 1.351396 3.585403 3.725988 3.282360 17 C 6.219729 3.611926 3.610847 2.754461 3.633306 18 C 2.534988 6.261306 9.942827 4.323533 5.697276 19 C 6.536938 2.337042 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592816 21 C 5.820453 3.388502 5.775615 4.225200 1.341412 22 C 1.715252 6.012486 10.130049 5.046903 5.833379 23 C 7.480773 3.588196 1.340426 4.991880 4.852242 24 C 3.981018 7.642667 11.096971 5.128695 6.702045 25 C 7.009178 4.999581 6.173462 4.079809 2.086778 26 C 4.698377 8.733064 12.401899 6.498201 7.844328 27 C 4.972933 8.058728 11.025203 4.852418 6.794170 28 C 6.073655 10.008218 13.503630 7.428477 8.889315 29 C 6.290340 9.423654 12.245668 6.034936 7.974689 30 C 6.755903 10.316956 13.431638 7.228299 8.946113 31 C 8.189586 11.715889 14.696719 8.467435 10.208069 32 H 2.789336 2.387919 6.069235 3.304451 4.041703 33 H 3.266266 3.868751 7.410752 2.536767 2.078902 34 H 3.217813 2.282793 6.429082 3.350262 2.061184 35 H 4.400580 4.968486 6.901312 2.509483 5.192073 36 H 4.818515 3.951871 5.428568 3.121844 5.134176 37 H 3.891695 4.675439 7.063168 3.837186 5.915727 38 H 5.159564 4.537283 6.319722 0.973349 2.547316 39 H 6.419041 4.489471 4.494647 2.348310 3.909142 40 H 6.954441 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590312 4.773606 5.423314 42 H 5.678132 2.970640 5.834050 4.872686 2.128573 43 H 2.451375 6.819457 11.090352 6.078999 6.631206 44 H 7.964974 5.998667 6.591548 4.682993 3.127547 45 H 4.424011 8.706400 12.639575 6.988021 8.073668 46 H 4.904943 7.434821 10.098809 3.924199 6.122326 47 H 6.774501 10.870046 14.500120 8.468437 9.802204 48 H 7.116498 9.901263 12.364639 6.202856 8.290278 6 7 8 9 10 6 N 0.000000 7 N 5.225621 0.000000 8 N 7.050561 2.253753 0.000000 9 N 7.614916 10.961666 13.053406 0.000000 10 C 3.213017 2.969891 4.411976 10.375392 0.000000 11 C 2.488334 4.469043 5.834449 10.047118 1.555562 12 C 3.591858 2.427778 3.601611 10.461410 1.547727 13 C 4.647755 3.294030 4.151067 11.798182 1.531822 14 C 2.992564 5.403212 6.895969 10.063231 2.546839 15 C 1.296372 4.946056 6.476776 8.869482 2.534487 16 C 5.514888 4.082826 4.243677 12.912060 2.561590 17 C 5.450033 3.618739 4.525143 12.160169 2.551340 18 C 1.380665 6.099179 7.854018 6.862617 4.405223 19 C 6.840254 4.972896 4.702940 14.201796 3.854640 20 C 6.787297 4.587620 4.959574 13.510379 3.842477 21 C 6.102286 2.198889 1.322884 12.519936 3.526181 22 C 2.315814 6.493637 7.949211 7.761750 4.760263 23 C 7.360934 5.157855 5.022031 14.446035 4.320756 24 C 2.460670 6.876053 8.792992 5.387732 5.527262 25 C 6.533001 1.321992 1.355538 12.114304 4.072707 26 C 3.739897 8.073860 9.903650 4.831544 6.815672 27 C 2.842153 6.700644 8.798452 4.832249 5.589759 28 C 4.878121 8.966605 10.885041 3.509109 7.921694 29 C 4.226452 7.748223 9.886615 3.508772 6.890850 30 C 5.071104 8.820019 10.876334 2.595985 7.953027 31 C 6.475041 9.979715 12.061794 1.158054 9.283234 32 H 3.328725 4.933641 5.913540 10.941378 2.140798 33 H 3.036077 2.721160 4.204822 9.491001 2.159728 34 H 3.997844 3.302551 3.914443 11.069097 2.200615 35 H 2.752184 5.337384 7.093703 9.272756 2.810000 36 H 4.032611 5.492256 6.787097 11.025750 2.769230 37 H 3.215118 6.409208 7.848719 10.085238 3.494362 38 H 3.798607 2.054952 4.152475 9.742895 1.936758 39 H 5.212538 3.575639 4.906666 11.446105 2.725145 40 H 7.583317 5.776823 5.185202 15.052504 4.715148 41 H 7.523230 5.201953 5.603908 13.908996 4.717967 42 H 6.402006 3.226326 2.155210 13.075787 3.916641 43 H 3.358726 7.324265 8.676908 7.724891 5.770724 44 H 7.266048 2.101914 2.151016 12.363402 4.910839 45 H 4.092540 8.464480 10.136391 5.635979 7.100422 46 H 2.469909 5.935678 8.095341 5.651433 4.806827 47 H 5.842857 9.923375 11.779675 3.488965 8.902695 48 H 4.861732 7.896961 10.098213 3.487768 7.225443 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902281 3.059712 0.000000 15 C 1.507546 2.889625 3.861742 2.489914 0.000000 16 C 3.167168 3.064996 1.393648 3.840429 4.494159 17 C 3.548723 3.660774 1.395492 3.583434 4.888814 18 C 3.671000 4.425491 5.880541 4.269913 2.216367 19 C 4.441281 4.372691 2.449614 4.853839 5.829519 20 C 4.723231 4.816230 2.436807 4.643022 6.145023 21 C 4.797923 2.527923 3.431169 6.002905 5.394142 22 C 3.914101 4.506446 6.162369 4.777038 2.434717 23 C 5.056886 5.074129 2.788933 5.161714 6.512799 24 C 4.940130 5.573225 7.019832 5.312445 3.585361 25 C 5.598241 3.473893 4.010401 6.515985 6.180256 26 C 6.159336 6.718494 8.317230 6.569447 4.720268 27 C 5.225424 5.825539 7.025071 5.364836 4.127866 28 C 7.354493 7.858168 9.422640 7.643724 5.971470 29 C 6.588817 7.107296 8.299327 6.631899 5.513509 30 C 7.537651 8.026577 9.413855 7.669593 6.301486 31 C 8.921570 9.364577 10.722446 8.981602 7.721616 32 H 1.094993 2.806387 2.643632 2.158864 2.117159 33 H 2.859303 1.092724 3.455232 4.189936 2.642578 34 H 2.721694 1.089874 2.897556 4.203639 3.033774 35 H 2.160619 4.172501 3.509753 1.090490 2.738070 36 H 2.170086 4.239837 2.690921 1.092345 3.443600 37 H 2.162228 4.697342 4.010084 1.092016 2.722376 38 H 3.227567 2.450111 2.685733 3.766532 3.750311 39 H 3.735351 3.917145 2.133605 3.577877 4.908523 40 H 5.159343 5.044443 3.426075 5.645406 6.479981 41 H 5.604234 5.735564 3.423560 5.339528 6.999169 42 H 4.942063 2.860788 3.752201 6.229832 5.529016 43 H 4.948848 5.364153 7.159068 5.825736 3.494276 44 H 6.457696 4.456990 4.797614 7.243169 7.037806 45 H 6.334180 6.888407 8.583703 6.863532 4.839133 46 H 4.581177 5.216671 6.173996 4.623276 3.728208 47 H 8.291638 8.766089 10.410415 8.612491 6.866418 48 H 7.060587 7.544543 8.550642 6.972502 6.151353 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634544 6.767542 0.000000 19 C 1.383902 2.789585 7.991877 0.000000 20 C 2.756200 1.392123 8.106969 2.428094 0.000000 21 C 3.402342 4.185092 6.870462 4.129373 4.804867 22 C 6.652440 7.247172 1.368381 8.008078 8.521571 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911133 7.745842 1.475048 9.258358 9.117002 25 C 4.534499 4.153202 7.384866 5.130983 4.785561 26 C 9.126010 9.106632 2.508040 10.487475 10.473714 27 C 8.099635 7.516360 2.484434 9.395704 8.888640 28 C 10.322044 10.101076 3.778905 11.674904 11.479503 29 C 9.423146 8.687911 3.763852 10.700851 10.047475 30 C 10.454444 9.913563 4.266657 11.771162 11.286222 31 C 11.808448 11.139271 5.704571 13.109708 12.500546 32 H 2.766009 3.846960 4.314984 3.986053 4.811902 33 H 4.123140 4.470985 3.660355 5.449163 5.722576 34 H 2.941983 4.210031 4.681539 4.229802 5.209818 35 H 4.551004 3.774226 4.071750 5.567078 4.933143 36 H 3.380587 2.959067 5.335422 4.155650 3.803346 37 H 4.574049 4.589833 4.289934 5.531757 5.540676 38 H 3.962585 2.851112 4.918152 5.012436 4.165159 39 H 3.355098 1.083637 6.547200 3.873186 2.148312 40 H 2.153584 3.872220 8.656689 1.082682 3.413417 41 H 3.839240 2.167384 8.869599 3.400585 1.083204 42 H 3.335817 4.693582 7.095673 3.997759 5.204815 43 H 7.568026 8.282263 2.213723 8.915167 9.545096 44 H 5.408742 4.672476 8.125398 5.877648 5.188089 45 H 9.249393 9.498260 2.735436 10.614244 10.840251 46 H 7.331049 6.551346 2.673530 8.582169 7.912604 47 H 11.258016 11.134448 4.655151 12.619828 12.511572 48 H 9.762363 8.771823 4.633910 10.984363 10.096442 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756471 8.826319 0.000000 24 C 7.935176 2.536644 9.768461 0.000000 25 C 2.091578 7.702564 5.217698 8.163411 0.000000 26 C 9.018888 3.022457 11.072254 1.401382 9.328713 27 C 8.101196 3.766804 9.714276 1.400870 7.981393 28 C 10.095340 4.404267 12.175052 2.421977 10.203026 29 C 9.282081 4.948116 10.949112 2.422060 8.982935 30 C 10.213328 5.202956 12.118633 2.791747 10.045073 31 C 11.475732 6.616691 13.395648 4.229678 11.164108 32 H 4.769699 4.230426 4.838898 5.697233 5.924827 33 H 3.245655 3.817514 6.102001 4.693252 3.888716 34 H 2.642700 4.445453 5.187962 5.972831 4.134719 35 H 6.321391 4.870231 5.693617 4.863815 6.510942 36 H 5.984397 5.798427 4.302198 6.375510 6.461830 37 H 6.875086 4.677665 5.930532 5.330746 7.535806 38 H 3.770801 5.622409 5.056713 5.623458 3.250871 39 H 4.680235 7.217227 3.372223 7.354265 4.237599 40 H 4.581639 8.524816 2.163075 9.987063 5.829758 41 H 5.641559 9.388893 2.141564 9.781134 5.299646 42 H 1.081186 6.862529 4.882235 8.274451 3.152496 43 H 7.558053 1.079927 9.796972 2.941679 8.488652 44 H 3.135929 8.551835 5.751150 8.775383 1.080509 45 H 9.163265 2.726796 11.317335 2.162019 9.694988 46 H 7.455994 4.031241 8.803523 2.146726 7.219833 47 H 10.969679 5.068009 13.169667 3.406306 11.139683 48 H 9.611393 5.890374 11.100879 3.406729 9.087298 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805477 6.152673 8.075687 7.531696 8.391816 33 H 5.793207 4.972765 6.892791 6.217111 7.073937 34 H 7.003570 6.440650 8.236037 7.761952 8.569086 35 H 6.184265 4.662811 7.124744 5.846196 6.978724 36 H 7.651261 6.349692 8.708981 7.585281 8.679105 37 H 6.461456 5.534557 7.555101 6.775323 7.690692 38 H 6.962284 5.267889 7.825197 6.357908 7.561289 39 H 8.745056 6.945662 9.631571 8.025284 9.311014 40 H 11.157969 10.231114 12.393763 11.563097 12.578293 41 H 11.162397 9.422338 12.094471 10.502122 11.793594 42 H 9.288411 8.601791 10.444464 9.837355 10.692738 43 H 2.915967 4.304303 4.246649 5.302456 5.276830 44 H 9.947405 8.449380 10.720909 9.341986 10.443037 45 H 1.084498 3.404067 2.133927 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149150 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399598 3.328943 0.000000 34 H 9.947797 2.561956 1.782522 0.000000 35 H 8.227303 3.061646 4.270104 4.699877 0.000000 36 H 9.963697 2.502275 4.748158 4.521659 1.777465 37 H 9.003290 2.488041 4.909275 4.831443 1.774747 38 H 8.741805 4.038729 2.568321 3.507204 3.450933 39 H 10.468005 4.301449 4.513823 4.670690 3.444683 40 H 13.943332 4.520772 6.127507 4.696193 6.453146 41 H 12.943792 5.786140 6.577151 6.217226 5.484387 42 H 12.001830 4.678399 3.636348 2.534595 6.707236 43 H 6.618879 5.166482 4.632381 5.207294 5.932829 44 H 11.473974 6.864974 4.778355 5.186518 7.124871 45 H 4.587329 6.825735 5.997398 7.007410 6.639710 46 H 4.600625 5.592857 4.469448 5.940919 3.822386 47 H 2.674412 8.951000 7.787336 9.075998 8.139478 48 H 2.673186 8.068153 6.702919 8.301905 6.074532 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964126 4.801384 0.000000 39 H 3.096287 4.633126 2.389500 0.000000 40 H 4.974719 6.200475 5.988233 4.955803 0.000000 41 H 4.460781 6.230391 4.724366 2.501723 4.297704 42 H 6.205025 6.991422 4.582132 5.346063 4.212802 43 H 6.842647 5.654768 6.600754 8.272187 9.365782 44 H 7.148661 8.296914 3.767891 4.598404 6.605086 45 H 7.950975 6.661242 7.482199 9.248847 11.196925 46 H 5.533659 4.945238 4.346797 5.923840 9.469203 47 H 9.689243 8.460636 8.859386 10.691149 13.301569 48 H 7.840791 7.199021 6.450548 8.003934 11.903155 41 42 43 44 45 41 H 0.000000 42 H 6.127676 0.000000 43 H 10.431290 7.513831 0.000000 44 H 5.502424 4.168940 9.341236 0.000000 45 H 11.600566 9.311052 2.266838 10.392984 0.000000 46 H 8.400495 8.023910 4.774220 7.656197 4.295454 47 H 13.147589 11.272019 4.702535 11.668068 2.461192 48 H 10.446491 10.257142 6.322346 9.331872 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617343 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6309810462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3360 2949. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000835 -0.000003415 -0.000001961 2 9 0.000000423 -0.000002416 -0.000000151 3 9 -0.000000273 0.000001275 0.000000665 4 8 -0.000000410 0.000001400 0.000000729 5 7 0.000000128 -0.000001162 0.000003195 6 7 0.000000158 -0.000000411 -0.000001639 7 7 -0.000000902 -0.000000532 0.000003361 8 7 -0.000000791 -0.000002069 0.000004519 9 7 -0.000000432 0.000002674 -0.000001246 10 6 0.000000041 0.000000034 0.000000273 11 6 0.000000163 -0.000000611 -0.000001555 12 6 0.000000177 -0.000001274 0.000001464 13 6 -0.000000083 0.000000370 0.000000349 14 6 -0.000000049 0.000001023 -0.000002771 15 6 0.000000312 -0.000000825 -0.000001647 16 6 0.000000170 -0.000000889 0.000000201 17 6 -0.000000442 0.000001961 0.000000708 18 6 0.000000228 -0.000001287 -0.000001764 19 6 0.000000176 -0.000000604 0.000000318 20 6 -0.000000483 0.000002263 0.000000797 21 6 0.000000596 -0.000001586 0.000004334 22 6 0.000000685 -0.000002456 -0.000001813 23 6 -0.000000322 0.000000970 0.000000547 24 6 0.000000285 -0.000000325 -0.000001589 25 6 0.000000463 0.000001314 0.000006238 26 6 0.000000377 -0.000001144 -0.000001974 27 6 -0.000000244 0.000001381 -0.000001111 28 6 0.000000237 -0.000000384 -0.000001901 29 6 -0.000000390 0.000002141 -0.000000950 30 6 -0.000000133 0.000001216 -0.000001448 31 6 -0.000000475 0.000002223 -0.000001090 32 1 0.000000493 -0.000001428 -0.000001988 33 1 0.000000187 -0.000001401 0.000001604 34 1 0.000000478 -0.000002580 0.000001027 35 1 -0.000000270 0.000002012 -0.000002374 36 1 -0.000000143 0.000001492 -0.000002672 37 1 0.000000107 0.000000673 -0.000004005 38 1 -0.000000461 0.000001537 0.000001907 39 1 -0.000000624 0.000002897 0.000000840 40 1 0.000000322 -0.000001598 0.000000088 41 1 -0.000000807 0.000003469 0.000001014 42 1 0.000000455 -0.000003133 0.000003449 43 1 0.000000928 -0.000003683 -0.000002108 44 1 -0.000000617 0.000000970 0.000006172 45 1 0.000000619 -0.000002429 -0.000002499 46 1 -0.000000377 0.000001975 -0.000000740 47 1 0.000000343 -0.000001014 -0.000002267 48 1 -0.000000664 0.000003388 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000793 RMS 0.000000101 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 3.18D-11 DEPred=-6.06D-11 R=-5.26D-01 Trust test=-5.26D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.47775846D-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: 0.46531 0.53469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 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D98 -0.00068 0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 0.00000 0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02102 0.00000 0.00001 0.00000 0.00001 0.02102 D103 0.00803 -0.00000 0.00000 -0.00000 0.00000 0.00803 D104 -3.12064 0.00000 0.00001 0.00000 0.00001 -3.12064 D105 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13521 D106 -0.00349 0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 -0.00000 0.00000 -0.00000 3.12441 D112 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 -0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13413 -0.00000 -0.00000 0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D124 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.298143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550234 2.613100 2 9 0 -3.555639 -0.925058 1.740157 3 9 0 -6.938570 -0.986886 -1.491870 4 8 0 -0.783426 0.307280 -1.221404 5 7 0 -2.204352 2.004696 0.784786 6 7 0 1.569343 -1.036725 0.238603 7 7 0 -1.995101 2.742737 -0.324936 8 7 0 -3.830414 3.466178 0.764863 9 7 0 8.697225 0.779576 -1.731501 10 6 0 -1.506736 -0.179293 -0.116405 11 6 0 -0.867494 -1.537585 0.291253 12 6 0 -1.388219 0.834166 1.047345 13 6 0 -2.976246 -0.397451 -0.489808 14 6 0 -0.783596 -2.491034 -0.903368 15 6 0 0.498881 -1.349180 0.899710 16 6 0 -3.934664 -0.764742 0.452947 17 6 0 -3.420155 -0.237131 -1.803064 18 6 0 2.669322 -0.932469 1.066498 19 6 0 -5.270034 -0.968936 0.152490 20 6 0 -4.751858 -0.432981 -2.158330 21 6 0 -3.307293 2.438468 1.413076 22 6 0 2.416517 -1.173455 2.389555 23 6 0 -5.651665 -0.795619 -1.169323 24 6 0 3.974131 -0.574152 0.479259 25 6 0 -2.994014 3.608056 -0.292392 26 6 0 5.158270 -0.666206 1.223043 27 6 0 4.034634 -0.132355 -0.848744 28 6 0 6.375578 -0.316889 0.660479 29 6 0 5.247482 0.217971 -1.422711 30 6 0 6.421307 0.127363 -0.666628 31 6 0 7.681996 0.488620 -1.256374 32 1 0 -1.519273 -1.969139 1.058035 33 1 0 -0.343969 1.144536 1.132544 34 1 0 -1.719491 0.407357 1.993875 35 1 0 -0.125531 -2.073272 -1.665991 36 1 0 -1.773747 -2.651104 -1.336030 37 1 0 -0.383480 -3.455179 -0.582698 38 1 0 -1.026872 1.242022 -1.341405 39 1 0 -2.694950 0.040105 -2.559031 40 1 0 -5.980308 -1.249788 0.919844 41 1 0 -5.093317 -0.309544 -3.178869 42 1 0 -3.675420 1.985367 2.323100 43 1 0 3.095854 -1.143161 3.228498 44 1 0 -3.115506 4.364845 -1.053976 45 1 0 5.135478 -1.024411 2.246422 46 1 0 3.117852 -0.065254 -1.422382 47 1 0 7.289714 -0.391329 1.238478 48 1 0 5.291195 0.562038 -2.449942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445415 0.000000 3 F 8.741153 4.679107 0.000000 4 O 4.531033 4.239654 6.295540 0.000000 5 N 4.975613 3.364843 6.045291 2.987483 0.000000 6 N 2.561240 5.341589 8.682258 3.077903 4.877431 7 N 5.885753 4.489165 6.301563 2.864134 1.349064 8 N 7.045237 4.506624 5.880753 4.817472 2.186414 9 N 9.345178 12.848768 15.737086 9.506103 11.255088 10 C 3.802555 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114584 6.351438 2.387200 3.818183 12 C 3.569857 2.876207 6.369478 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826786 14 C 3.953183 4.138202 6.363371 2.816329 5.007993 15 C 1.744520 4.162374 7.820907 2.981157 4.309195 16 C 5.225498 1.351396 3.585403 3.725988 3.282359 17 C 6.219730 3.611926 3.610847 2.754460 3.633309 18 C 2.534987 6.261310 9.942827 4.323533 5.697280 19 C 6.536942 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144185 4.592819 21 C 5.820455 3.388505 5.775633 4.225205 1.341412 22 C 1.715252 6.012492 10.130051 5.046904 5.833383 23 C 7.480775 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642672 11.096970 5.128696 6.702049 25 C 7.009182 4.999580 6.173472 4.079814 2.086778 26 C 4.698377 8.733075 12.401899 6.498210 7.844360 27 C 4.972931 8.058723 11.025200 4.852407 6.794141 28 C 6.073655 10.008229 13.503631 7.428486 8.889343 29 C 6.290338 9.423650 12.245665 6.034927 7.974664 30 C 6.755901 10.316959 13.431637 7.228300 8.946115 31 C 8.189584 11.715892 14.696718 8.467436 10.208071 32 H 2.789337 2.387924 6.069235 3.304451 4.041703 33 H 3.266269 3.868751 7.410753 2.536767 2.078903 34 H 3.217817 2.282792 6.429084 3.350262 2.061184 35 H 4.400578 4.968488 6.901308 2.509484 5.192074 36 H 4.818515 3.951873 5.428563 3.121845 5.134176 37 H 3.891693 4.675442 7.063163 3.837187 5.915727 38 H 5.159567 4.537281 6.319719 0.973349 2.547317 39 H 6.419040 4.489471 4.494647 2.348309 3.909146 40 H 6.954445 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423319 42 H 5.678133 2.970647 5.834075 4.872691 2.128573 43 H 2.451377 6.819464 11.090355 6.078998 6.631208 44 H 7.964978 5.998664 6.591554 4.682997 3.127547 45 H 4.424011 8.706417 12.639576 6.988036 8.073721 46 H 4.904940 7.434809 10.098804 3.924173 6.122266 47 H 6.774501 10.870060 14.500122 8.468450 9.802247 48 H 7.116496 9.901255 12.364636 6.202840 8.290233 6 7 8 9 10 6 N 0.000000 7 N 5.225626 0.000000 8 N 7.050564 2.253753 0.000000 9 N 7.614917 10.961672 13.053406 0.000000 10 C 3.213018 2.969889 4.411981 10.375393 0.000000 11 C 2.488334 4.469042 5.834454 10.047119 1.555562 12 C 3.591861 2.427778 3.601611 10.461412 1.547727 13 C 4.647755 3.294026 4.151076 11.798182 1.531823 14 C 2.992564 5.403210 6.895975 10.063233 2.546839 15 C 1.296372 4.946058 6.476778 8.869482 2.534488 16 C 5.514889 4.082819 4.243683 12.912062 2.561590 17 C 5.450031 3.618736 4.525159 12.160169 2.551340 18 C 1.380664 6.099186 7.854021 6.862616 4.405224 19 C 6.840255 4.972890 4.702950 14.201797 3.854640 20 C 6.787295 4.587616 4.959593 13.510378 3.842477 21 C 6.102289 2.198889 1.322884 12.519934 3.526187 22 C 2.315814 6.493643 7.949212 7.761747 4.760264 23 C 7.360934 5.157850 5.022046 14.446035 4.320756 24 C 2.460670 6.876061 8.792995 5.387731 5.527263 25 C 6.533006 1.321992 1.355537 12.114305 4.072711 26 C 3.739893 8.073899 9.903684 4.831544 6.815681 27 C 2.842159 6.700614 8.798417 4.832249 5.589750 28 C 4.878119 8.966640 10.885071 3.509109 7.921702 29 C 4.226456 7.748197 9.886583 3.508771 6.890843 30 C 5.071104 8.820026 10.876334 2.595985 7.953028 31 C 6.475042 9.979721 12.061793 1.158054 9.283234 32 H 3.328725 4.933639 5.913544 10.941379 2.140798 33 H 3.036081 2.721163 4.204820 9.491003 2.159727 34 H 3.997847 3.302551 3.914442 11.069099 2.200615 35 H 2.752182 5.337383 7.093710 9.272758 2.810000 36 H 4.032610 5.492252 6.787104 11.025752 2.769229 37 H 3.215117 6.409206 7.848724 10.085241 3.494362 38 H 3.798610 2.054951 4.152480 9.742899 1.936758 39 H 5.212534 3.575638 4.906682 11.446103 2.725144 40 H 7.583318 5.776816 5.185210 15.052506 4.715148 41 H 7.523227 5.201951 5.603929 13.908994 4.717967 42 H 6.402008 3.226326 2.155210 13.075782 3.916648 43 H 3.358726 7.324269 8.676906 7.724886 5.770724 44 H 7.266053 2.101914 2.151016 12.363406 4.910842 45 H 4.092531 8.464540 10.136451 5.635980 7.100436 46 H 2.469920 5.935611 8.095273 5.651433 4.806807 47 H 5.842853 9.923427 11.779724 3.488965 8.902707 48 H 4.861738 7.896912 10.098156 3.487767 7.225430 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059711 0.000000 15 C 1.507547 2.889626 3.861743 2.489914 0.000000 16 C 3.167170 3.064996 1.393648 3.840429 4.494161 17 C 3.548721 3.660775 1.395492 3.583430 4.888812 18 C 3.671000 4.425494 5.880542 4.269912 2.216367 19 C 4.441281 4.372692 2.449614 4.853838 5.829520 20 C 4.723229 4.816231 2.436807 4.643017 6.145022 21 C 4.797927 2.527923 3.431180 6.002912 5.394144 22 C 3.914101 4.506449 6.162370 4.777037 2.434717 23 C 5.056886 5.074130 2.788933 5.161711 6.512799 24 C 4.940130 5.573228 7.019833 5.312445 3.585361 25 C 5.598245 3.473894 4.010408 6.515991 6.180260 26 C 6.159331 6.718518 8.317237 6.569429 4.720265 27 C 5.225430 5.825517 7.025065 5.364857 4.127869 28 C 7.354489 7.858189 9.422646 7.643710 5.971468 29 C 6.588822 7.107278 8.299322 6.631918 5.513512 30 C 7.537652 8.026578 9.413856 7.669595 6.301486 31 C 8.921571 9.364578 10.722447 8.981604 7.721616 32 H 1.094993 2.806387 2.643632 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189937 2.642579 34 H 2.721694 1.089874 2.897556 4.203640 3.033776 35 H 2.160619 4.172501 3.509752 1.090490 2.738069 36 H 2.170086 4.239837 2.690920 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722376 38 H 3.227567 2.450112 2.685730 3.766532 3.750313 39 H 3.735348 3.917146 2.133605 3.577871 4.908520 40 H 5.159344 5.044443 3.426075 5.645406 6.479983 41 H 5.604232 5.735566 3.423561 5.339522 6.999166 42 H 4.942069 2.860788 3.752215 6.229840 5.529018 43 H 4.948849 5.364155 7.159070 5.825737 3.494276 44 H 6.457699 4.456991 4.797618 7.243173 7.037810 45 H 6.334170 6.888448 8.583711 6.863498 4.839126 46 H 4.581188 5.216625 6.173983 4.623320 3.728215 47 H 8.291632 8.766121 10.410424 8.612468 6.866414 48 H 7.060596 7.544511 8.550633 6.972534 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634547 6.767541 0.000000 19 C 1.383902 2.789585 7.991878 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402352 4.185108 6.870463 4.129386 4.804886 22 C 6.652443 7.247172 1.368381 8.008081 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911135 7.745841 1.475048 9.258360 9.117000 25 C 4.534503 4.153214 7.384871 5.130988 4.785574 26 C 9.126017 9.106634 2.508039 10.487480 10.473715 27 C 8.099631 7.516354 2.484433 9.395700 8.888635 28 C 10.322051 10.101079 3.778905 11.674909 11.479503 29 C 9.423143 8.687906 3.763852 10.700848 10.047471 30 C 10.454445 9.913562 4.266656 11.771163 11.286221 31 C 11.808450 11.139270 5.704571 13.109709 12.500544 32 H 2.766011 3.846959 4.314984 3.986054 4.811901 33 H 4.123140 4.470986 3.660360 5.449164 5.722577 34 H 2.941983 4.210032 4.681543 4.229803 5.209820 35 H 4.551004 3.774222 4.071748 5.567077 4.933139 36 H 3.380586 2.959061 5.335421 4.155648 3.803339 37 H 4.574049 4.589828 4.289932 5.531756 5.540670 38 H 3.962582 2.851110 4.918156 5.012433 4.165156 39 H 3.355098 1.083637 6.547196 3.873186 2.148312 40 H 2.153584 3.872220 8.656692 1.082682 3.413417 41 H 3.839241 2.167384 8.869597 3.400585 1.083204 42 H 3.335833 4.693601 7.095673 3.997780 5.204838 43 H 7.568029 8.282263 2.213722 8.915171 9.545096 44 H 5.408743 4.672486 8.125403 5.877650 5.188100 45 H 9.249403 9.498263 2.735434 10.614251 10.840251 46 H 7.331038 6.551335 2.673530 8.582161 7.912596 47 H 11.258026 11.134452 4.655150 12.619836 12.511574 48 H 9.762355 8.771815 4.633909 10.984357 10.096436 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756489 8.826321 0.000000 24 C 7.935177 2.536643 9.768461 0.000000 25 C 2.091578 7.702566 5.217708 8.163415 0.000000 26 C 9.018917 3.022459 11.072256 1.401382 9.328750 27 C 8.101164 3.766799 9.714272 1.400870 7.981359 28 C 10.095365 4.404268 12.175054 2.421977 10.203059 29 C 9.282051 4.948111 10.949109 2.422059 8.982903 30 C 10.213326 5.202953 12.118632 2.791746 10.045075 31 C 11.475729 6.616688 13.395648 4.229677 11.164109 32 H 4.769704 4.230426 4.838899 5.697233 5.924831 33 H 3.245651 3.817518 6.102002 4.693257 3.888716 34 H 2.642699 4.445457 5.187964 5.972835 4.134719 35 H 6.321397 4.870229 5.693614 4.863814 6.510949 36 H 5.984405 5.798427 4.302193 6.375509 6.461835 37 H 6.875092 4.677664 5.930528 5.330746 7.535812 38 H 3.770805 5.622412 5.056709 5.623463 3.250876 39 H 4.680251 7.217225 3.372224 7.354262 4.237613 40 H 4.581650 8.524820 2.163075 9.987065 5.829761 41 H 5.641579 9.388892 2.141564 9.781132 5.299661 42 H 1.081186 6.862527 4.882258 8.274450 3.152496 43 H 7.558050 1.079927 9.796975 2.941676 8.488652 44 H 3.135929 8.551839 5.751156 8.775389 1.080509 45 H 9.163318 2.726802 11.317337 2.162019 9.695048 46 H 7.455933 4.031234 8.803516 2.146726 7.219763 47 H 10.969721 5.068012 13.169671 3.406306 11.139734 48 H 9.611343 5.890368 11.100875 3.406729 9.087240 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805471 6.152679 8.075683 7.531701 8.391817 33 H 5.793238 4.972737 6.892817 6.217087 7.073939 34 H 7.003593 6.440631 8.236056 7.761936 8.569088 35 H 6.184246 4.662834 7.124729 5.846216 6.978725 36 H 7.651244 6.349712 8.708967 7.585299 8.679107 37 H 6.461429 5.534589 7.555079 6.775351 7.690694 38 H 6.962305 5.267871 7.825216 6.357893 7.561293 39 H 8.745057 6.945655 9.631572 8.025278 9.311012 40 H 11.157975 10.231111 12.393769 11.563095 12.578295 41 H 11.162395 9.422333 12.094470 10.502118 11.793592 42 H 9.288436 8.601760 10.444485 9.837326 10.692734 43 H 2.915972 4.304293 4.246650 5.302446 5.276824 44 H 9.947444 8.449345 10.720945 9.341954 10.443040 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801042 0.000000 33 H 8.399600 3.328943 0.000000 34 H 9.947798 2.561956 1.782522 0.000000 35 H 8.227306 3.061646 4.270105 4.699877 0.000000 36 H 9.963699 2.502275 4.748158 4.521659 1.777465 37 H 9.003294 2.488041 4.909276 4.831443 1.774747 38 H 8.741809 4.038728 2.568323 3.507204 3.450934 39 H 10.468003 4.301447 4.513824 4.670691 3.444677 40 H 13.943334 4.520774 6.127507 4.696194 6.453146 41 H 12.943790 5.786139 6.577152 6.217228 5.484381 42 H 12.001825 4.678406 3.636343 2.534594 6.707243 43 H 6.618873 5.166483 4.632382 5.207298 5.932828 44 H 11.473977 6.864977 4.778355 5.186518 7.124876 45 H 4.587330 6.825723 5.997449 7.007449 6.639676 46 H 4.600625 5.592868 4.469389 5.940880 3.822436 47 H 2.674412 8.950994 7.787375 9.076028 8.139455 48 H 2.673186 8.068162 6.702879 8.301877 6.074567 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964125 4.801384 0.000000 39 H 3.096281 4.633120 2.389498 0.000000 40 H 4.974718 6.200474 5.988230 4.955803 0.000000 41 H 4.460774 6.230385 4.724363 2.501723 4.297704 42 H 6.205035 6.991429 4.582136 5.346080 4.212821 43 H 6.842648 5.654769 6.600756 8.272184 9.365788 44 H 7.148665 8.296918 3.767895 4.598416 6.605086 45 H 7.950943 6.661190 7.482231 9.248848 11.196933 46 H 5.533699 4.945300 4.346752 5.923828 9.469195 47 H 9.689221 8.460600 8.859414 10.691151 13.301577 48 H 7.840822 7.199067 6.450519 8.003926 11.903149 41 42 43 44 45 41 H 0.000000 42 H 6.127700 0.000000 43 H 10.431289 7.513827 0.000000 44 H 5.502437 4.168940 9.341237 0.000000 45 H 11.600563 9.311100 2.266857 10.393048 0.000000 46 H 8.400489 8.023853 4.774207 7.656125 4.295454 47 H 13.147589 11.272056 4.702541 11.668124 2.461194 48 H 10.446487 10.257095 6.322334 9.331811 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617343 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304825752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3373 2812. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000870 -0.000003153 -0.000001938 2 9 0.000000501 -0.000002417 -0.000000160 3 9 -0.000000300 0.000001281 0.000000663 4 8 -0.000000335 0.000001384 0.000000726 5 7 0.000000034 -0.000001278 0.000003271 6 7 -0.000000047 -0.000000239 -0.000001693 7 7 -0.000000129 0.000000369 0.000003809 8 7 0.000000113 -0.000001375 0.000005346 9 7 -0.000000473 0.000002748 -0.000001170 10 6 -0.000000035 0.000000027 0.000000218 11 6 0.000000194 -0.000000506 -0.000001570 12 6 0.000000232 -0.000001508 0.000001448 13 6 -0.000000071 0.000000379 0.000000457 14 6 -0.000000038 0.000001068 -0.000002749 15 6 0.000000439 -0.000001021 -0.000001719 16 6 0.000000147 -0.000000872 0.000000208 17 6 -0.000000466 0.000001936 0.000000655 18 6 0.000000230 -0.000001175 -0.000001711 19 6 0.000000147 -0.000000609 0.000000270 20 6 -0.000000516 0.000002270 0.000000796 21 6 -0.000000080 -0.000001824 0.000003887 22 6 0.000000621 -0.000002772 -0.000001742 23 6 -0.000000244 0.000000965 0.000000577 24 6 0.000000237 -0.000000285 -0.000001578 25 6 -0.000000557 0.000000125 0.000005324 26 6 0.000000501 -0.000001147 -0.000001893 27 6 -0.000000223 0.000001356 -0.000001228 28 6 0.000000246 -0.000000210 -0.000002205 29 6 -0.000000028 0.000002101 -0.000000865 30 6 -0.000000027 0.000001315 -0.000001459 31 6 -0.000000782 0.000001976 -0.000001049 32 1 0.000000408 -0.000001436 -0.000001924 33 1 0.000000224 -0.000001403 0.000001585 34 1 0.000000468 -0.000002580 0.000001049 35 1 -0.000000282 0.000001995 -0.000002386 36 1 -0.000000136 0.000001478 -0.000002672 37 1 0.000000113 0.000000670 -0.000004013 38 1 -0.000000433 0.000001558 0.000001888 39 1 -0.000000655 0.000002904 0.000000828 40 1 0.000000322 -0.000001601 0.000000090 41 1 -0.000000788 0.000003483 0.000001026 42 1 0.000000481 -0.000003157 0.000003429 43 1 0.000000905 -0.000003728 -0.000002096 44 1 -0.000000560 0.000001005 0.000006235 45 1 0.000000612 -0.000002349 -0.000002462 46 1 -0.000000426 0.000001905 -0.000000776 47 1 0.000000290 -0.000000959 -0.000002212 48 1 -0.000000706 0.000003307 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000065 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -4.55D-11 DEPred=-6.30D-11 R= 7.22D-01 Trust test= 7.22D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-7.09282571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61020 0.38980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 -0.00000 0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 -0.00000 0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 0.00000 -0.00000 0.00000 -0.00000 1.92743 A22 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 0.00000 -0.00000 0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 0.00000 1.91861 A33 1.90302 0.00000 -0.00000 0.00000 -0.00000 1.90302 A34 1.89915 0.00000 -0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 -0.00000 0.00000 -0.00000 1.89553 A36 1.98878 0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 -0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 0.00000 -0.00000 0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 -0.00000 0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 -0.00000 0.00000 2.20326 A48 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 A49 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 -0.00000 0.00000 2.09171 A54 1.92501 0.00000 -0.00000 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-3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13413 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.833612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550226 2.613100 2 9 0 -3.555641 -0.925067 1.740152 3 9 0 -6.938565 -0.986886 -1.491883 4 8 0 -0.783423 0.307290 -1.221396 5 7 0 -2.204359 2.004695 0.784798 6 7 0 1.569344 -1.036723 0.238602 7 7 0 -1.995106 2.742742 -0.324920 8 7 0 -3.830429 3.466169 0.764872 9 7 0 8.697229 0.779557 -1.731510 10 6 0 -1.506736 -0.179289 -0.116401 11 6 0 -0.867492 -1.537581 0.291253 12 6 0 -1.388223 0.834165 1.047354 13 6 0 -2.976244 -0.397448 -0.489809 14 6 0 -0.783595 -2.491027 -0.903370 15 6 0 0.498883 -1.349176 0.899710 16 6 0 -3.934664 -0.764746 0.452942 17 6 0 -3.420151 -0.237122 -1.803065 18 6 0 2.669324 -0.932466 1.066497 19 6 0 -5.270033 -0.968940 0.152481 20 6 0 -4.751853 -0.432973 -2.158334 21 6 0 -3.307307 2.438458 1.413083 22 6 0 2.416518 -1.173448 2.389555 23 6 0 -5.651662 -0.795618 -1.169331 24 6 0 3.974134 -0.574152 0.479257 25 6 0 -2.994023 3.608056 -0.292377 26 6 0 5.158269 -0.666181 1.223048 27 6 0 4.034640 -0.132385 -0.848756 28 6 0 6.375578 -0.316869 0.660482 29 6 0 5.247489 0.217936 -1.422725 30 6 0 6.421310 0.127353 -0.666634 31 6 0 7.682000 0.488605 -1.256382 32 1 0 -1.519271 -1.969138 1.058034 33 1 0 -0.343975 1.144538 1.132555 34 1 0 -1.719497 0.407352 1.993882 35 1 0 -0.125531 -2.073261 -1.665993 36 1 0 -1.773745 -2.651098 -1.336032 37 1 0 -0.383475 -3.455172 -0.582704 38 1 0 -1.026871 1.242032 -1.341394 39 1 0 -2.694945 0.040120 -2.559029 40 1 0 -5.980308 -1.249798 0.919833 41 1 0 -5.093310 -0.309531 -3.178874 42 1 0 -3.675436 1.985350 2.323103 43 1 0 3.095855 -1.143155 3.228498 44 1 0 -3.115515 4.364848 -1.053958 45 1 0 5.135476 -1.024361 2.246436 46 1 0 3.117860 -0.065303 -1.422400 47 1 0 7.289711 -0.391289 1.238488 48 1 0 5.291205 0.561979 -2.449964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531027 4.239654 6.295540 0.000000 5 N 4.975607 3.364843 6.045290 2.987483 0.000000 6 N 2.561240 5.341591 8.682257 3.077902 4.877437 7 N 5.885746 4.489167 6.301564 2.864135 1.349064 8 N 7.045232 4.506621 5.880744 4.817470 2.186414 9 N 9.345178 12.848775 15.737083 9.506104 11.255105 10 C 3.802551 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114583 6.351438 2.387200 3.818182 12 C 3.569852 2.876207 6.369477 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953186 4.138198 6.363368 2.816331 5.007993 15 C 1.744520 4.162376 7.820908 2.981154 4.309196 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219729 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261314 9.942827 4.323530 5.697285 19 C 6.536944 2.337042 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592818 21 C 5.820451 3.388502 5.775625 4.225203 1.341412 22 C 1.715252 6.012496 10.130052 5.046898 5.833382 23 C 7.480777 3.588196 1.340426 4.991879 4.852243 24 C 3.981018 7.642677 11.096969 5.128695 6.702058 25 C 7.009175 4.999579 6.173468 4.079814 2.086778 26 C 4.698377 8.733078 12.401899 6.498205 7.844357 27 C 4.972932 8.058732 11.025199 4.852413 6.794168 28 C 6.073655 10.008232 13.503629 7.428482 8.889344 29 C 6.290339 9.423659 12.245664 6.034933 7.974691 30 C 6.755902 10.316965 13.431635 7.228300 8.946130 31 C 8.189585 11.715898 14.696716 8.467437 10.208087 32 H 2.789338 2.387923 6.069238 3.304451 4.041702 33 H 3.266261 3.868752 7.410753 2.536767 2.078903 34 H 3.217813 2.282794 6.429084 3.350262 2.061184 35 H 4.400581 4.968484 6.901301 2.509485 5.192074 36 H 4.818517 3.951866 5.428559 3.121849 5.134175 37 H 3.891698 4.675439 7.063161 3.837188 5.915727 38 H 5.159560 4.537282 6.319719 0.973349 2.547317 39 H 6.419038 4.489471 4.494647 2.348309 3.909144 40 H 6.954449 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423317 42 H 5.678131 2.970642 5.834065 4.872689 2.128573 43 H 2.451376 6.819468 11.090356 6.078993 6.631206 44 H 7.964971 5.998664 6.591551 4.682997 3.127547 45 H 4.424011 8.706417 12.639576 6.988027 8.073707 46 H 4.904941 7.434820 10.098803 3.924187 6.122306 47 H 6.774501 10.870062 14.500120 8.468443 9.802241 48 H 7.116497 9.901265 12.364634 6.202850 8.290271 6 7 8 9 10 6 N 0.000000 7 N 5.225631 0.000000 8 N 7.050570 2.253753 0.000000 9 N 7.614916 10.961688 13.053429 0.000000 10 C 3.213019 2.969890 4.411978 10.375397 0.000000 11 C 2.488334 4.469043 5.834451 10.047118 1.555562 12 C 3.591867 2.427778 3.601611 10.461425 1.547728 13 C 4.647756 3.294027 4.151070 11.798184 1.531822 14 C 2.992561 5.403212 6.895971 10.063227 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514891 4.082821 4.243678 12.912065 2.561590 17 C 5.450030 3.618737 4.525151 12.160166 2.551340 18 C 1.380665 6.099188 7.854027 6.862616 4.405225 19 C 6.840256 4.972891 4.702943 14.201798 3.854640 20 C 6.787294 4.587617 4.959583 13.510374 3.842477 21 C 6.102296 2.198889 1.322884 12.519956 3.526184 22 C 2.315814 6.493639 7.949213 7.761748 4.760262 23 C 7.360933 5.157851 5.022037 14.446033 4.320756 24 C 2.460670 6.876068 8.793006 5.387731 5.527265 25 C 6.533011 1.321992 1.355537 12.114326 4.072710 26 C 3.739895 8.073892 9.903682 4.831543 6.815679 27 C 2.842157 6.700641 8.798448 4.832249 5.589758 28 C 4.878120 8.966637 10.885074 3.509108 7.921701 29 C 4.226455 7.748225 9.886616 3.508771 6.890851 30 C 5.071104 8.820039 10.876353 2.595985 7.953031 31 C 6.475041 9.979736 12.061814 1.158054 9.283238 32 H 3.328725 4.933639 5.913540 10.941378 2.140798 33 H 3.036090 2.721162 4.204821 9.491019 2.159728 34 H 3.997854 3.302552 3.914442 11.069112 2.200615 35 H 2.752181 5.337385 7.093706 9.272753 2.809999 36 H 4.032608 5.492254 6.787098 11.025747 2.769230 37 H 3.215112 6.409208 7.848720 10.085230 3.494362 38 H 3.798611 2.054952 4.152478 9.742905 1.936758 39 H 5.212533 3.575638 4.906675 11.446099 2.725145 40 H 7.583320 5.776818 5.185203 15.052508 4.715148 41 H 7.523225 5.201951 5.603919 13.908987 4.717967 42 H 6.402015 3.226326 2.155210 13.075805 3.916644 43 H 3.358726 7.324265 8.676907 7.724888 5.770722 44 H 7.266057 2.101914 2.151016 12.363426 4.910841 45 H 4.092535 8.464522 10.136436 5.635980 7.100431 46 H 2.469916 5.935655 8.095318 5.651433 4.806820 47 H 5.842854 9.923417 11.779719 3.488965 8.902704 48 H 4.861736 7.896952 10.098202 3.487767 7.225441 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840426 4.494162 17 C 3.548722 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425499 5.880542 4.269911 2.216367 19 C 4.441281 4.372692 2.449614 4.853834 5.829521 20 C 4.723230 4.816231 2.436807 4.643016 6.145022 21 C 4.797925 2.527923 3.431175 6.002908 5.394145 22 C 3.914101 4.506448 6.162370 4.777038 2.434717 23 C 5.056886 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573237 7.019834 5.312442 3.585361 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159333 6.718517 8.317235 6.569434 4.720266 27 C 5.225428 5.825539 7.025069 5.364844 4.127868 28 C 7.354491 7.858191 9.422645 7.643713 5.971468 29 C 6.588820 7.107299 8.299326 6.631906 5.513511 30 C 7.537652 8.026590 9.413857 7.669590 6.301486 31 C 8.921570 9.364591 10.722448 8.981598 7.721615 32 H 1.094993 2.806385 2.643634 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189939 2.642581 34 H 2.721694 1.089874 2.897556 4.203639 3.033778 35 H 2.160619 4.172502 3.509748 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766534 3.750311 39 H 3.735349 3.917146 2.133605 3.577872 4.908519 40 H 5.159343 5.044443 3.426075 5.645401 6.479985 41 H 5.604233 5.735565 3.423561 5.339521 6.999166 42 H 4.942065 2.860788 3.752208 6.229834 5.529019 43 H 4.948849 5.364154 7.159070 5.825738 3.494276 44 H 6.457698 4.456991 4.797616 7.243173 7.037809 45 H 6.334174 6.888437 8.583709 6.863511 4.839129 46 H 4.581184 5.216658 6.173990 4.623297 3.728213 47 H 8.291634 8.766117 10.410422 8.612474 6.866416 48 H 7.060593 7.544539 8.550638 6.972516 6.151356 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767539 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402347 4.185101 6.870470 4.129380 4.804878 22 C 6.652445 7.247170 1.368381 8.008083 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911137 7.745839 1.475048 9.258362 9.116998 25 C 4.534501 4.153210 7.384875 5.130985 4.785569 26 C 9.126018 9.106631 2.508040 10.487481 10.473712 27 C 8.099636 7.516354 2.484434 9.395703 8.888633 28 C 10.322052 10.101075 3.778905 11.674910 11.479500 29 C 9.423148 8.687906 3.763852 10.700851 10.047469 30 C 10.454448 9.913560 4.266657 11.771165 11.286218 31 C 11.808453 11.139268 5.704571 13.109710 12.500541 32 H 2.766012 3.846961 4.314984 3.986056 4.811904 33 H 4.123140 4.470985 3.660366 5.449164 5.722577 34 H 2.941984 4.210032 4.681549 4.229804 5.209820 35 H 4.550999 3.774217 4.071748 5.567071 4.933133 36 H 3.380580 2.959063 5.335420 4.155641 3.803339 37 H 4.574046 4.589828 4.289930 5.531753 5.540670 38 H 3.962582 2.851109 4.918154 5.012433 4.165156 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839241 2.167384 8.869594 3.400585 1.083204 42 H 3.335825 4.693593 7.095681 3.997770 5.204828 43 H 7.568032 8.282261 2.213722 8.915173 9.545095 44 H 5.408741 4.672482 8.125406 5.877648 5.188095 45 H 9.249403 9.498260 2.735435 10.614251 10.840249 46 H 7.331045 6.551337 2.673531 8.582165 7.912595 47 H 11.258025 11.134448 4.655150 12.619836 12.511570 48 H 9.762362 8.771816 4.633910 10.984360 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838241 0.000000 23 C 4.756481 8.826322 0.000000 24 C 7.935189 2.536644 9.768461 0.000000 25 C 2.091578 7.702564 5.217704 8.163424 0.000000 26 C 9.018917 3.022458 11.072255 1.401382 9.328745 27 C 8.101193 3.766801 9.714272 1.400870 7.981388 28 C 10.095370 4.404268 12.175053 2.421977 10.203059 29 C 9.282082 4.948113 10.949108 2.422060 8.982935 30 C 10.213345 5.202954 12.118631 2.791747 10.045091 31 C 11.475750 6.616689 13.395646 4.229677 11.164128 32 H 4.769700 4.230426 4.838901 5.697233 5.924829 33 H 3.245653 3.817516 6.102002 4.693267 3.888716 34 H 2.642699 4.445459 5.187964 5.972844 4.134719 35 H 6.321394 4.870231 5.693608 4.863813 6.510947 36 H 5.984399 5.798427 4.302189 6.375507 6.461834 37 H 6.875088 4.677666 5.930527 5.330740 7.535810 38 H 3.770804 5.622407 5.056710 5.623463 3.250876 39 H 4.680245 7.217222 3.372224 7.354259 4.237609 40 H 4.581644 8.524824 2.163075 9.987068 5.829759 41 H 5.641571 9.388891 2.141564 9.781129 5.299656 42 H 1.081186 6.862531 4.882248 8.274463 3.152496 43 H 7.558053 1.079927 9.796976 2.941677 8.488650 44 H 3.135929 8.551836 5.751153 8.775397 1.080509 45 H 9.163305 2.726800 11.317337 2.162019 9.695030 46 H 7.455974 4.031237 8.803517 2.146726 7.219808 47 H 10.969719 5.068011 13.169669 3.406306 11.139726 48 H 9.611384 5.890371 11.100874 3.406729 9.087286 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437930 32 H 6.805473 6.152677 8.075684 7.531699 8.391816 33 H 5.793236 4.972765 6.892819 6.217115 7.073954 34 H 7.003593 6.440652 8.236060 7.761956 8.569100 35 H 6.184252 4.662821 7.124733 5.846204 6.978721 36 H 7.651249 6.349700 8.708970 7.585288 8.679103 37 H 6.461435 5.534568 7.555082 6.775331 7.690685 38 H 6.962298 5.267884 7.825211 6.357906 7.561297 39 H 8.745052 6.945653 9.631567 8.025276 9.311008 40 H 11.157977 10.231115 12.393771 11.563098 12.578297 41 H 11.162392 9.422330 12.094466 10.502114 11.793587 42 H 9.288439 8.601789 10.444492 9.837356 10.692753 43 H 2.915970 4.304297 4.246650 5.302450 5.276826 44 H 9.947437 8.449374 10.720943 9.341986 10.443056 45 H 1.084498 3.404068 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149150 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150572 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399615 3.328942 0.000000 34 H 9.947811 2.561954 1.782522 0.000000 35 H 8.227301 3.061646 4.270108 4.699878 0.000000 36 H 9.963694 2.502275 4.748159 4.521657 1.777465 37 H 9.003283 2.488041 4.909278 4.831443 1.774747 38 H 8.741814 4.038728 2.568322 3.507205 3.450935 39 H 10.467999 4.301450 4.513823 4.670691 3.444674 40 H 13.943336 4.520775 6.127508 4.696195 6.453139 41 H 12.943784 5.786142 6.577151 6.217229 5.484376 42 H 12.001846 4.678400 3.636345 2.534594 6.707238 43 H 6.618875 5.166483 4.632380 5.207299 5.932830 44 H 11.473995 6.864975 4.778355 5.186518 7.124875 45 H 4.587329 6.825727 5.997435 7.007441 6.639690 46 H 4.600625 5.592864 4.469431 5.940909 3.822410 47 H 2.674412 8.950996 7.787370 9.076027 8.139462 48 H 2.673186 8.068158 6.702915 8.301904 6.074547 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801385 0.000000 39 H 3.096286 4.633122 2.389498 0.000000 40 H 4.974710 6.200471 5.988230 4.955803 0.000000 41 H 4.460775 6.230385 4.724363 2.501723 4.297704 42 H 6.205026 6.991424 4.582135 5.346073 4.212812 43 H 6.842649 5.654771 6.600750 8.272181 9.365792 44 H 7.148665 8.296917 3.767895 4.598412 6.605084 45 H 7.950955 6.661208 7.482217 9.248843 11.196935 46 H 5.533679 4.945266 4.346778 5.923828 9.469200 47 H 9.689227 8.460609 8.859405 10.691146 13.301578 48 H 7.840805 7.199038 6.450541 8.003925 11.903154 41 42 43 44 45 41 H 0.000000 42 H 6.127690 0.000000 43 H 10.431288 7.513832 0.000000 44 H 5.502432 4.168940 9.341233 0.000000 45 H 11.600561 9.311091 2.266850 10.393027 0.000000 46 H 8.400486 8.023892 4.774212 7.656171 4.295454 47 H 13.147584 11.272056 4.702538 11.668113 2.461193 48 H 10.446482 10.257134 6.322339 9.331858 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617343 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304593194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1447 732. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000756 -0.000003216 -0.000001943 2 9 0.000000481 -0.000002413 -0.000000115 3 9 -0.000000296 0.000001284 0.000000672 4 8 -0.000000399 0.000001434 0.000000706 5 7 0.000000005 -0.000001095 0.000002962 6 7 0.000000368 -0.000000257 -0.000001559 7 7 -0.000000314 0.000000180 0.000004058 8 7 -0.000000112 -0.000001103 0.000005331 9 7 -0.000000379 0.000002776 -0.000001221 10 6 -0.000000005 0.000000018 0.000000312 11 6 0.000000165 -0.000000509 -0.000001543 12 6 0.000000160 -0.000001310 0.000001464 13 6 -0.000000095 0.000000375 0.000000363 14 6 -0.000000048 0.000001037 -0.000002742 15 6 0.000000154 -0.000001040 -0.000001625 16 6 0.000000188 -0.000000871 0.000000161 17 6 -0.000000443 0.000001939 0.000000710 18 6 0.000000436 -0.000001116 -0.000001729 19 6 0.000000106 -0.000000608 0.000000275 20 6 -0.000000495 0.000002267 0.000000811 21 6 0.000000267 -0.000002156 0.000004001 22 6 0.000000733 -0.000002665 -0.000002084 23 6 -0.000000257 0.000000959 0.000000551 24 6 0.000000073 -0.000000298 -0.000001654 25 6 -0.000000290 0.000000036 0.000005198 26 6 0.000000231 -0.000001185 -0.000002041 27 6 -0.000000257 0.000001284 -0.000000887 28 6 0.000000264 -0.000000384 -0.000001789 29 6 -0.000000549 0.000002140 -0.000001027 30 6 -0.000000161 0.000001263 -0.000001347 31 6 -0.000000345 0.000002101 -0.000001247 32 1 0.000000444 -0.000001438 -0.000001961 33 1 0.000000185 -0.000001432 0.000001600 34 1 0.000000483 -0.000002598 0.000001027 35 1 -0.000000261 0.000002010 -0.000002406 36 1 -0.000000134 0.000001477 -0.000002674 37 1 0.000000121 0.000000661 -0.000004011 38 1 -0.000000405 0.000001542 0.000001876 39 1 -0.000000658 0.000002885 0.000000844 40 1 0.000000324 -0.000001595 0.000000095 41 1 -0.000000790 0.000003474 0.000001032 42 1 0.000000420 -0.000003144 0.000003497 43 1 0.000000898 -0.000003717 -0.000002094 44 1 -0.000000595 0.000001041 0.000006218 45 1 0.000000652 -0.000002395 -0.000002497 46 1 -0.000000336 0.000001968 -0.000000750 47 1 0.000000357 -0.000000997 -0.000002260 48 1 -0.000000648 0.000003392 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000046 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 6.82D-12 DEPred=-1.83D-11 R=-3.72D-01 Trust test=-3.72D-01 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.30265944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55263 0.44737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 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3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13413 -0.00000 -0.00000 0.00000 -0.00000 3.13413 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.182272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550224 2.613102 2 9 0 -3.555641 -0.925066 1.740153 3 9 0 -6.938565 -0.986889 -1.491882 4 8 0 -0.783424 0.307290 -1.221396 5 7 0 -2.204360 2.004695 0.784796 6 7 0 1.569345 -1.036723 0.238603 7 7 0 -1.995107 2.742741 -0.324923 8 7 0 -3.830428 3.466170 0.764869 9 7 0 8.697229 0.779556 -1.731511 10 6 0 -1.506736 -0.179289 -0.116401 11 6 0 -0.867492 -1.537581 0.291255 12 6 0 -1.388224 0.834167 1.047353 13 6 0 -2.976244 -0.397448 -0.489808 14 6 0 -0.783594 -2.491027 -0.903368 15 6 0 0.498883 -1.349175 0.899711 16 6 0 -3.934664 -0.764746 0.452943 17 6 0 -3.420151 -0.237124 -1.803065 18 6 0 2.669324 -0.932465 1.066498 19 6 0 -5.270033 -0.968941 0.152482 20 6 0 -4.751853 -0.432976 -2.158334 21 6 0 -3.307307 2.438460 1.413081 22 6 0 2.416519 -1.173445 2.389556 23 6 0 -5.651661 -0.795620 -1.169331 24 6 0 3.974134 -0.574152 0.479257 25 6 0 -2.994024 3.608055 -0.292381 26 6 0 5.158271 -0.666192 1.223045 27 6 0 4.034639 -0.132374 -0.848752 28 6 0 6.375580 -0.316880 0.660479 29 6 0 5.247487 0.217947 -1.422722 30 6 0 6.421310 0.127353 -0.666634 31 6 0 7.682000 0.488605 -1.256382 32 1 0 -1.519271 -1.969138 1.058036 33 1 0 -0.343975 1.144539 1.132555 34 1 0 -1.719497 0.407354 1.993881 35 1 0 -0.125531 -2.073262 -1.665992 36 1 0 -1.773745 -2.651099 -1.336030 37 1 0 -0.383474 -3.455172 -0.582702 38 1 0 -1.026871 1.242031 -1.341395 39 1 0 -2.694945 0.040117 -2.559029 40 1 0 -5.980308 -1.249798 0.919833 41 1 0 -5.093310 -0.309535 -3.178874 42 1 0 -3.675436 1.985354 2.323102 43 1 0 3.095856 -1.143150 3.228499 44 1 0 -3.115515 4.364847 -1.053963 45 1 0 5.135478 -1.024381 2.246430 46 1 0 3.117858 -0.065284 -1.422393 47 1 0 7.289714 -0.391308 1.238481 48 1 0 5.291202 0.561998 -2.449957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531027 4.239654 6.295540 0.000000 5 N 4.975608 3.364843 6.045290 2.987483 0.000000 6 N 2.561240 5.341592 8.682257 3.077903 4.877438 7 N 5.885746 4.489167 6.301564 2.864134 1.349064 8 N 7.045233 4.506622 5.880746 4.817470 2.186414 9 N 9.345178 12.848775 15.737083 9.506105 11.255106 10 C 3.802552 2.863737 5.661177 1.407464 2.463457 11 C 2.834409 3.114583 6.351438 2.387200 3.818183 12 C 3.569852 2.876208 6.369477 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953186 4.138198 6.363367 2.816330 5.007993 15 C 1.744520 4.162376 7.820908 2.981154 4.309197 16 C 5.225500 1.351396 3.585403 3.725988 3.282359 17 C 6.219729 3.611926 3.610847 2.754461 3.633307 18 C 2.534987 6.261315 9.942827 4.323531 5.697286 19 C 6.536945 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592818 21 C 5.820452 3.388503 5.775627 4.225203 1.341412 22 C 1.715252 6.012496 10.130052 5.046898 5.833383 23 C 7.480777 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642677 11.096970 5.128695 6.702059 25 C 7.009176 4.999580 6.173469 4.079813 2.086778 26 C 4.698377 8.733080 12.401899 6.498207 7.844363 27 C 4.972931 8.058731 11.025198 4.852411 6.794163 28 C 6.073655 10.008234 13.503629 7.428484 8.889349 29 C 6.290339 9.423658 12.245663 6.034932 7.974687 30 C 6.755902 10.316965 13.431635 7.228301 8.946131 31 C 8.189584 11.715898 14.696716 8.467438 10.208088 32 H 2.789338 2.387923 6.069237 3.304451 4.041702 33 H 3.266262 3.868752 7.410753 2.536767 2.078903 34 H 3.217814 2.282794 6.429084 3.350262 2.061184 35 H 4.400582 4.968484 6.901301 2.509485 5.192073 36 H 4.818517 3.951866 5.428558 3.121849 5.134175 37 H 3.891698 4.675439 7.063161 3.837187 5.915727 38 H 5.159561 4.537282 6.319719 0.973349 2.547317 39 H 6.419038 4.489471 4.494647 2.348309 3.909144 40 H 6.954449 2.580191 2.608400 5.832409 4.986757 41 H 8.326222 5.190388 2.590311 4.773605 5.423317 42 H 5.678132 2.970644 5.834067 4.872689 2.128573 43 H 2.451376 6.819468 11.090356 6.078992 6.631206 44 H 7.964972 5.998664 6.591551 4.682996 3.127547 45 H 4.424011 8.706419 12.639576 6.988030 8.073717 46 H 4.904941 7.434818 10.098802 3.924182 6.122295 47 H 6.774501 10.870064 14.500121 8.468446 9.802250 48 H 7.116496 9.901264 12.364633 6.202847 8.290263 6 7 8 9 10 6 N 0.000000 7 N 5.225632 0.000000 8 N 7.050571 2.253753 0.000000 9 N 7.614916 10.961689 13.053429 0.000000 10 C 3.213020 2.969890 4.411978 10.375397 0.000000 11 C 2.488334 4.469043 5.834452 10.047118 1.555562 12 C 3.591868 2.427778 3.601611 10.461426 1.547727 13 C 4.647756 3.294026 4.151072 11.798184 1.531822 14 C 2.992561 5.403211 6.895971 10.063227 2.546839 15 C 1.296372 4.946058 6.476779 8.869482 2.534487 16 C 5.514891 4.082820 4.243679 12.912065 2.561590 17 C 5.450030 3.618736 4.525152 12.160166 2.551340 18 C 1.380665 6.099189 7.854028 6.862616 4.405225 19 C 6.840256 4.972891 4.702945 14.201798 3.854640 20 C 6.787294 4.587616 4.959585 13.510374 3.842477 21 C 6.102297 2.198889 1.322884 12.519956 3.526185 22 C 2.315814 6.493639 7.949213 7.761748 4.760262 23 C 7.360933 5.157850 5.022039 14.446033 4.320756 24 C 2.460670 6.876069 8.793007 5.387731 5.527266 25 C 6.533012 1.321992 1.355537 12.114326 4.072710 26 C 3.739894 8.073898 9.903689 4.831543 6.815681 27 C 2.842158 6.700635 8.798442 4.832249 5.589756 28 C 4.878119 8.966643 10.885080 3.509108 7.921703 29 C 4.226456 7.748220 9.886610 3.508771 6.890849 30 C 5.071104 8.820039 10.876353 2.595985 7.953032 31 C 6.475041 9.979737 12.061814 1.158054 9.283238 32 H 3.328725 4.933639 5.913541 10.941378 2.140798 33 H 3.036091 2.721162 4.204821 9.491020 2.159728 34 H 3.997855 3.302551 3.914442 11.069113 2.200615 35 H 2.752180 5.337384 7.093706 9.272753 2.809999 36 H 4.032608 5.492254 6.787099 11.025747 2.769230 37 H 3.215111 6.409207 7.848721 10.085230 3.494362 38 H 3.798612 2.054951 4.152478 9.742905 1.936758 39 H 5.212533 3.575637 4.906676 11.446099 2.725144 40 H 7.583320 5.776818 5.185206 15.052508 4.715148 41 H 7.523225 5.201950 5.603921 13.908987 4.717967 42 H 6.402016 3.226326 2.155210 13.075805 3.916645 43 H 3.358726 7.324264 8.676907 7.724887 5.770722 44 H 7.266058 2.101914 2.151016 12.363426 4.910841 45 H 4.092533 8.464532 10.136447 5.635980 7.100434 46 H 2.469918 5.935642 8.095305 5.651433 4.806816 47 H 5.842853 9.923426 11.779729 3.488965 8.902707 48 H 4.861737 7.896943 10.098191 3.487767 7.225438 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507547 2.889628 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840426 4.494162 17 C 3.548722 3.660775 1.395492 3.583429 4.888812 18 C 3.670999 4.425500 5.880542 4.269910 2.216367 19 C 4.441281 4.372692 2.449614 4.853834 5.829521 20 C 4.723229 4.816231 2.436807 4.643015 6.145021 21 C 4.797926 2.527923 3.431176 6.002908 5.394146 22 C 3.914101 4.506449 6.162370 4.777038 2.434717 23 C 5.056886 5.074130 2.788933 5.161707 6.512799 24 C 4.940130 5.573237 7.019834 5.312442 3.585361 25 C 5.598244 3.473894 4.010405 6.515989 6.180260 26 C 6.159332 6.718522 8.317236 6.569430 4.720265 27 C 5.225429 5.825535 7.025068 5.364848 4.127868 28 C 7.354490 7.858195 9.422646 7.643710 5.971468 29 C 6.588821 7.107296 8.299325 6.631908 5.513511 30 C 7.537652 8.026591 9.413858 7.669590 6.301486 31 C 8.921570 9.364591 10.722448 8.981598 7.721615 32 H 1.094993 2.806386 2.643634 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189939 2.642582 34 H 2.721695 1.089874 2.897556 4.203639 3.033779 35 H 2.160619 4.172502 3.509747 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010082 1.092016 2.722375 38 H 3.227567 2.450112 2.685730 3.766534 3.750311 39 H 3.735349 3.917146 2.133605 3.577872 4.908519 40 H 5.159343 5.044444 3.426075 5.645401 6.479985 41 H 5.604232 5.735565 3.423561 5.339520 6.999166 42 H 4.942066 2.860788 3.752210 6.229835 5.529020 43 H 4.948849 5.364154 7.159069 5.825739 3.494276 44 H 6.457698 4.456991 4.797616 7.243172 7.037809 45 H 6.334172 6.888445 8.583710 6.863504 4.839128 46 H 4.581185 5.216649 6.173988 4.623304 3.728213 47 H 8.291633 8.766123 10.410423 8.612470 6.866415 48 H 7.060594 7.544534 8.550637 6.972521 6.151356 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767540 0.000000 19 C 1.383902 2.789585 7.991880 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402348 4.185102 6.870471 4.129381 4.804879 22 C 6.652445 7.247170 1.368381 8.008083 8.521570 23 C 2.362373 2.386038 8.617219 1.386676 1.385386 24 C 7.911138 7.745839 1.475048 9.258362 9.116998 25 C 4.534501 4.153210 7.384875 5.130986 4.785569 26 C 9.126019 9.106632 2.508039 10.487482 10.473713 27 C 8.099635 7.516353 2.484434 9.395703 8.888633 28 C 10.322053 10.101076 3.778905 11.674911 11.479501 29 C 9.423147 8.687905 3.763852 10.700850 10.047468 30 C 10.454448 9.913560 4.266657 11.771165 11.286218 31 C 11.808453 11.139268 5.704571 13.109710 12.500541 32 H 2.766012 3.846961 4.314984 3.986056 4.811903 33 H 4.123140 4.470985 3.660367 5.449164 5.722577 34 H 2.941984 4.210032 4.681550 4.229804 5.209820 35 H 4.550999 3.774217 4.071748 5.567071 4.933132 36 H 3.380580 2.959062 5.335420 4.155641 3.803338 37 H 4.574046 4.589828 4.289929 5.531753 5.540669 38 H 3.962582 2.851110 4.918154 5.012433 4.165156 39 H 3.355098 1.083637 6.547194 3.873186 2.148312 40 H 2.153584 3.872220 8.656694 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335827 4.693594 7.095682 3.997773 5.204830 43 H 7.568032 8.282261 2.213722 8.915174 9.545095 44 H 5.408742 4.672482 8.125407 5.877648 5.188095 45 H 9.249404 9.498261 2.735435 10.614252 10.840250 46 H 7.331043 6.551335 2.673530 8.582164 7.912594 47 H 11.258027 11.134449 4.655150 12.619837 12.511571 48 H 9.762360 8.771815 4.633909 10.984359 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838241 0.000000 23 C 4.756483 8.826322 0.000000 24 C 7.935190 2.536643 9.768461 0.000000 25 C 2.091578 7.702565 5.217704 8.163425 0.000000 26 C 9.018923 3.022459 11.072256 1.401382 9.328752 27 C 8.101188 3.766800 9.714272 1.400870 7.981382 28 C 10.095375 4.404268 12.175053 2.421977 10.203065 29 C 9.282077 4.948112 10.949108 2.422060 8.982929 30 C 10.213345 5.202954 12.118631 2.791747 10.045092 31 C 11.475750 6.616688 13.395646 4.229677 11.164128 32 H 4.769701 4.230427 4.838901 5.697233 5.924829 33 H 3.245652 3.817516 6.102002 4.693268 3.888716 34 H 2.642699 4.445460 5.187964 5.972845 4.134719 35 H 6.321394 4.870231 5.693607 4.863813 6.510946 36 H 5.984399 5.798427 4.302188 6.375507 6.461834 37 H 6.875089 4.677665 5.930527 5.330739 7.535810 38 H 3.770804 5.622406 5.056710 5.623464 3.250875 39 H 4.680246 7.217222 3.372224 7.354259 4.237609 40 H 4.581646 8.524824 2.163075 9.987068 5.829760 41 H 5.641572 9.388891 2.141564 9.781128 5.299656 42 H 1.081186 6.862532 4.882250 8.274464 3.152496 43 H 7.558053 1.079927 9.796976 2.941677 8.488650 44 H 3.135929 8.551836 5.751153 8.775397 1.080509 45 H 9.163316 2.726801 11.317338 2.162019 9.695041 46 H 7.455963 4.031235 8.803516 2.146726 7.219795 47 H 10.969727 5.068011 13.169670 3.406306 11.139735 48 H 9.611375 5.890370 11.100873 3.406729 9.087275 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455584 2.455153 1.437930 32 H 6.805472 6.152678 8.075684 7.531700 8.391816 33 H 5.793242 4.972760 6.892824 6.217111 7.073955 34 H 7.003598 6.440648 8.236064 7.761954 8.569101 35 H 6.184249 4.662825 7.124730 5.846207 6.978721 36 H 7.651246 6.349703 8.708968 7.585291 8.679102 37 H 6.461429 5.534572 7.555077 6.775335 7.690684 38 H 6.962302 5.267881 7.825214 6.357903 7.561297 39 H 8.745053 6.945653 9.631568 8.025275 9.311008 40 H 11.157978 10.231114 12.393772 11.563098 12.578298 41 H 11.162392 9.422329 12.094466 10.502113 11.793587 42 H 9.288444 8.601784 10.444497 9.837351 10.692753 43 H 2.915972 4.304295 4.246650 5.302448 5.276825 44 H 9.947444 8.449367 10.720950 9.341979 10.443056 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150572 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399616 3.328942 0.000000 34 H 9.947812 2.561954 1.782522 0.000000 35 H 8.227301 3.061646 4.270108 4.699878 0.000000 36 H 9.963694 2.502274 4.748160 4.521657 1.777465 37 H 9.003282 2.488041 4.909278 4.831443 1.774747 38 H 8.741814 4.038728 2.568322 3.507204 3.450934 39 H 10.468000 4.301450 4.513823 4.670691 3.444673 40 H 13.943336 4.520775 6.127508 4.696195 6.453139 41 H 12.943784 5.786142 6.577151 6.217229 5.484375 42 H 12.001846 4.678402 3.636345 2.534594 6.707239 43 H 6.618874 5.166484 4.632379 5.207299 5.932830 44 H 11.473995 6.864976 4.778355 5.186518 7.124874 45 H 4.587329 6.825725 5.997445 7.007449 6.639684 46 H 4.600625 5.592865 4.469420 5.940903 3.822418 47 H 2.674412 8.950995 7.787378 9.076033 8.139458 48 H 2.673186 8.068159 6.702908 8.301899 6.074553 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964128 4.801385 0.000000 39 H 3.096285 4.633121 2.389498 0.000000 40 H 4.974710 6.200471 5.988231 4.955803 0.000000 41 H 4.460774 6.230384 4.724363 2.501723 4.297704 42 H 6.205028 6.991425 4.582135 5.346075 4.212814 43 H 6.842649 5.654771 6.600749 8.272181 9.365792 44 H 7.148664 8.296917 3.767894 4.598412 6.605085 45 H 7.950949 6.661198 7.482223 9.248844 11.196936 46 H 5.533685 4.945275 4.346770 5.923826 9.469199 47 H 9.689223 8.460602 8.859410 10.691147 13.301580 48 H 7.840810 7.199045 6.450535 8.003924 11.903153 41 42 43 44 45 41 H 0.000000 42 H 6.127692 0.000000 43 H 10.431288 7.513832 0.000000 44 H 5.502432 4.168940 9.341233 0.000000 45 H 11.600561 9.311101 2.266854 10.393039 0.000000 46 H 8.400485 8.023882 4.774210 7.656157 4.295454 47 H 13.147584 11.272064 4.702540 11.668123 2.461193 48 H 10.446481 10.257126 6.322336 9.331846 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617343 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304115427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2843 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2433 728. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000704 -0.000003104 -0.000001949 2 9 0.000000491 -0.000002417 -0.000000107 3 9 -0.000000302 0.000001282 0.000000670 4 8 -0.000000384 0.000001431 0.000000681 5 7 0.000000047 -0.000001014 0.000002875 6 7 0.000000383 -0.000000161 -0.000001522 7 7 -0.000000425 0.000000118 0.000004142 8 7 -0.000000305 -0.000001123 0.000005252 9 7 -0.000000381 0.000002775 -0.000001217 10 6 0.000000008 0.000000012 0.000000334 11 6 0.000000176 -0.000000480 -0.000001555 12 6 0.000000141 -0.000001287 0.000001487 13 6 -0.000000108 0.000000353 0.000000324 14 6 -0.000000052 0.000001009 -0.000002755 15 6 0.000000146 -0.000001162 -0.000001615 16 6 0.000000191 -0.000000876 0.000000167 17 6 -0.000000441 0.000001942 0.000000719 18 6 0.000000452 -0.000001055 -0.000001733 19 6 0.000000097 -0.000000611 0.000000266 20 6 -0.000000513 0.000002262 0.000000809 21 6 0.000000407 -0.000002231 0.000004047 22 6 0.000000772 -0.000002769 -0.000002120 23 6 -0.000000239 0.000000976 0.000000548 24 6 0.000000046 -0.000000300 -0.000001653 25 6 -0.000000085 0.000000097 0.000005219 26 6 0.000000200 -0.000001112 -0.000002068 27 6 -0.000000229 0.000001226 -0.000000885 28 6 0.000000233 -0.000000340 -0.000001774 29 6 -0.000000527 0.000002073 -0.000001024 30 6 -0.000000110 0.000001285 -0.000001391 31 6 -0.000000425 0.000002080 -0.000001217 32 1 0.000000441 -0.000001434 -0.000001942 33 1 0.000000181 -0.000001447 0.000001603 34 1 0.000000487 -0.000002610 0.000001027 35 1 -0.000000261 0.000002010 -0.000002403 36 1 -0.000000135 0.000001476 -0.000002678 37 1 0.000000118 0.000000660 -0.000004014 38 1 -0.000000409 0.000001534 0.000001883 39 1 -0.000000655 0.000002893 0.000000848 40 1 0.000000329 -0.000001598 0.000000101 41 1 -0.000000790 0.000003478 0.000001031 42 1 0.000000391 -0.000003138 0.000003501 43 1 0.000000901 -0.000003737 -0.000002083 44 1 -0.000000623 0.000001058 0.000006222 45 1 0.000000659 -0.000002351 -0.000002461 46 1 -0.000000314 0.000001930 -0.000000775 47 1 0.000000354 -0.000000952 -0.000002235 48 1 -0.000000641 0.000003348 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000055 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 4.09D-12 DEPred=-6.18D-12 R=-6.62D-01 Trust test=-6.62D-01 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.26092864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71729 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 -0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 -0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 -0.00000 -0.00000 2.10960 A59 2.25230 -0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 A61 2.08189 0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 -0.00000 0.00000 0.00000 0.00000 2.11788 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07986 A66 2.00085 -0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A71 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A72 2.10574 0.00000 0.00000 0.00000 0.00000 2.10575 A73 2.07700 0.00000 0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 -0.00000 0.00000 0.00000 0.00000 2.08682 A76 2.10246 0.00000 0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08714 A79 2.10315 0.00000 0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00612 -0.00000 0.00000 0.00000 0.00000 -0.00611 D4 3.12664 -0.00000 0.00000 0.00001 0.00001 3.12664 D5 -2.90048 0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30042 -0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02896 0.00000 0.00000 -0.00001 -0.00001 3.02896 D9 0.01399 0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01983 -0.00000 0.00000 -0.00000 -0.00000 -1.01984 D11 1.05757 -0.00000 0.00000 -0.00000 -0.00000 1.05757 D12 3.12688 -0.00000 0.00000 -0.00000 -0.00000 3.12688 D13 1.96657 -0.00000 0.00000 -0.00001 -0.00001 1.96656 D14 -2.23922 0.00000 0.00000 -0.00001 -0.00001 -2.23922 D15 -0.16990 0.00000 0.00000 -0.00001 -0.00001 -0.16991 D16 -0.01981 0.00000 0.00000 -0.00000 -0.00000 -0.01981 D17 3.12901 -0.00000 0.00000 0.00000 0.00000 3.12901 D18 -3.01908 -0.00000 0.00000 0.00000 0.00000 -3.01908 D19 0.12973 -0.00000 0.00000 0.00000 0.00000 0.12974 D20 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D22 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D23 -3.13490 0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 -0.00405 -0.00000 0.00000 0.00000 0.00000 -0.00404 D25 3.13233 -0.00000 0.00000 -0.00000 -0.00000 3.13233 D26 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D27 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D28 -0.00732 0.00000 0.00000 -0.00001 -0.00001 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92925 -0.00000 0.00000 -0.00000 -0.00000 -0.92925 D31 1.22418 0.00000 0.00000 -0.00000 -0.00000 1.22418 D32 -3.00951 -0.00000 0.00000 -0.00000 -0.00000 -3.00951 D33 -2.99533 -0.00000 0.00000 -0.00000 -0.00000 -2.99533 D34 -0.84190 0.00000 0.00000 -0.00000 -0.00000 -0.84190 D35 1.20759 -0.00000 0.00000 -0.00000 -0.00000 1.20759 D36 1.16470 0.00000 0.00000 -0.00000 -0.00000 1.16470 D37 -2.96506 0.00000 0.00000 -0.00000 -0.00000 -2.96506 D38 -0.91556 -0.00000 0.00000 -0.00000 -0.00000 -0.91556 D39 1.29046 -0.00000 0.00000 -0.00000 -0.00000 1.29046 D40 -0.78996 -0.00000 0.00000 -0.00000 -0.00000 -0.78996 D41 -2.90126 0.00000 0.00000 -0.00000 -0.00000 -2.90126 D42 -2.94496 -0.00000 0.00000 -0.00000 -0.00000 -2.94496 D43 1.25780 -0.00000 0.00000 -0.00000 -0.00000 1.25780 D44 -0.85350 -0.00000 0.00000 -0.00000 -0.00000 -0.85350 D45 -0.83213 0.00000 0.00000 -0.00000 -0.00000 -0.83213 D46 -2.91256 -0.00000 0.00000 -0.00000 -0.00000 -2.91256 D47 1.25933 0.00000 0.00000 -0.00000 -0.00000 1.25933 D48 -3.04281 0.00000 0.00000 -0.00000 -0.00000 -3.04282 D49 0.09997 -0.00000 0.00000 -0.00000 -0.00000 0.09997 D50 1.18203 -0.00000 0.00000 -0.00000 -0.00000 1.18202 D51 -1.95837 -0.00000 0.00000 -0.00000 -0.00000 -1.95838 D52 -0.93679 0.00000 0.00000 -0.00000 -0.00000 -0.93679 D53 2.20599 0.00000 0.00000 -0.00000 -0.00000 2.20599 D54 1.10601 -0.00000 0.00000 -0.00000 -0.00000 1.10601 D55 -0.99515 -0.00000 0.00000 -0.00000 -0.00000 -0.99515 D56 -3.08743 -0.00000 0.00000 -0.00000 -0.00000 -3.08743 D57 -1.06322 0.00000 0.00000 -0.00000 -0.00000 -1.06322 D58 3.11881 0.00000 0.00000 -0.00000 -0.00000 3.11880 D59 1.02653 0.00000 0.00000 -0.00000 -0.00000 1.02653 D60 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D61 1.05303 -0.00000 0.00000 -0.00000 -0.00000 1.05303 D62 -1.03924 -0.00000 0.00000 -0.00000 -0.00000 -1.03925 D63 1.86190 -0.00000 0.00000 -0.00001 -0.00001 1.86189 D64 -1.28313 -0.00000 0.00000 -0.00001 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-3.13967 D83 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00699 0.00000 0.00000 0.00000 0.00000 -0.00699 D85 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D86 -3.12667 -0.00000 0.00000 -0.00001 -0.00001 -3.12668 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95734 -0.00000 0.00000 -0.00007 -0.00007 -2.95741 D90 0.18431 -0.00000 0.00000 -0.00007 -0.00007 0.18424 D91 0.19237 -0.00000 0.00000 -0.00008 -0.00008 0.19230 D92 -2.94916 -0.00000 0.00000 -0.00008 -0.00008 -2.94923 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D102 0.02102 -0.00000 0.00000 -0.00001 -0.00001 0.02101 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12064 -0.00000 0.00000 -0.00001 -0.00001 -3.12064 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 0.00001 0.00001 3.12442 D112 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13413 0.00000 0.00000 0.00000 0.00000 3.13413 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.778922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758157 -1.550223 2.613095 2 9 0 -3.555641 -0.925087 1.740145 3 9 0 -6.938564 -0.986877 -1.491891 4 8 0 -0.783424 0.307304 -1.221389 5 7 0 -2.204364 2.004690 0.784816 6 7 0 1.569346 -1.036722 0.238598 7 7 0 -1.995106 2.742749 -0.324893 8 7 0 -3.830438 3.466160 0.764895 9 7 0 8.697235 0.779536 -1.731517 10 6 0 -1.506737 -0.179285 -0.116399 11 6 0 -0.867491 -1.537579 0.291245 12 6 0 -1.388228 0.834160 1.047364 13 6 0 -2.976244 -0.397443 -0.489810 14 6 0 -0.783591 -2.491015 -0.903386 15 6 0 0.498884 -1.349176 0.899704 16 6 0 -3.934663 -0.764753 0.452937 17 6 0 -3.420151 -0.237104 -1.803064 18 6 0 2.669325 -0.932464 1.066494 19 6 0 -5.270032 -0.968947 0.152474 20 6 0 -4.751853 -0.432953 -2.158336 21 6 0 -3.307318 2.438443 1.413098 22 6 0 2.416517 -1.173448 2.389551 23 6 0 -5.651661 -0.795610 -1.169337 24 6 0 3.974135 -0.574153 0.479254 25 6 0 -2.994028 3.608057 -0.292350 26 6 0 5.158262 -0.666114 1.223068 27 6 0 4.034652 -0.132458 -0.848782 28 6 0 6.375572 -0.316808 0.660501 29 6 0 5.247502 0.217856 -1.422753 30 6 0 6.421314 0.127341 -0.666640 31 6 0 7.682005 0.488588 -1.256389 32 1 0 -1.519269 -1.969143 1.058022 33 1 0 -0.343980 1.144533 1.132571 34 1 0 -1.719502 0.407338 1.993888 35 1 0 -0.125529 -2.073242 -1.666007 36 1 0 -1.773741 -2.651087 -1.336048 37 1 0 -0.383468 -3.455162 -0.582728 38 1 0 -1.026870 1.242047 -1.341379 39 1 0 -2.694946 0.040148 -2.559026 40 1 0 -5.980307 -1.249813 0.919822 41 1 0 -5.093310 -0.309500 -3.178874 42 1 0 -3.675451 1.985326 2.323111 43 1 0 3.095852 -1.143160 3.228496 44 1 0 -3.115518 4.364857 -1.053924 45 1 0 5.135461 -1.024233 2.246477 46 1 0 3.117880 -0.065427 -1.422443 47 1 0 7.289697 -0.391174 1.238525 48 1 0 5.291226 0.561843 -2.450010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445412 0.000000 3 F 8.741154 4.679107 0.000000 4 O 4.531020 4.239654 6.295540 0.000000 5 N 4.975595 3.364848 6.045289 2.987482 0.000000 6 N 2.561239 5.341592 8.682259 3.077904 4.877442 7 N 5.885732 4.489173 6.301569 2.864136 1.349064 8 N 7.045221 4.506626 5.880736 4.817467 2.186414 9 N 9.345180 12.848780 15.737085 9.506110 11.255123 10 C 3.802545 2.863736 5.661177 1.407464 2.463457 11 C 2.834409 3.114580 6.351439 2.387200 3.818182 12 C 3.569840 2.876209 6.369476 2.406368 1.450914 13 C 4.990257 2.363643 4.129355 2.416679 2.826785 14 C 3.953190 4.138194 6.363369 2.816331 5.007993 15 C 1.744520 4.162374 7.820909 2.981153 4.309196 16 C 5.225496 1.351396 3.585403 3.725988 3.282361 17 C 6.219726 3.611926 3.610847 2.754461 3.633305 18 C 2.534988 6.261314 9.942828 4.323529 5.697286 19 C 6.536941 2.337042 2.342702 4.862712 4.317487 20 C 7.373944 4.107466 2.352166 4.144186 4.592815 21 C 5.820441 3.388505 5.775615 4.225200 1.341412 22 C 1.715252 6.012494 10.130051 5.046894 5.833377 23 C 7.480775 3.588196 1.340426 4.991880 4.852242 24 C 3.981018 7.642678 11.096971 5.128696 6.702064 25 C 7.009162 4.999584 6.173466 4.079811 2.086778 26 C 4.698377 8.733071 12.401898 6.498195 7.844331 27 C 4.972934 8.058744 11.025203 4.852431 6.794216 28 C 6.073655 10.008227 13.503629 7.428475 8.889326 29 C 6.290341 9.423671 12.245667 6.034949 7.974738 30 C 6.755904 10.316969 13.431637 7.228304 8.946144 31 C 8.189587 11.715903 14.696717 8.467442 10.208104 32 H 2.789339 2.387919 6.069239 3.304451 4.041702 33 H 3.266247 3.868752 7.410752 2.536767 2.078902 34 H 3.217803 2.282794 6.429082 3.350262 2.061184 35 H 4.400586 4.968480 6.901301 2.509484 5.192073 36 H 4.818520 3.951861 5.428561 3.121851 5.134176 37 H 3.891707 4.675436 7.063164 3.837187 5.915727 38 H 5.159550 4.537284 6.319722 0.973349 2.547317 39 H 6.419036 4.489471 4.494647 2.348310 3.909140 40 H 6.954446 2.580191 2.608400 5.832409 4.986759 41 H 8.326221 5.190388 2.590312 4.773606 5.423313 42 H 5.678123 2.970641 5.834050 4.872686 2.128573 43 H 2.451375 6.819465 11.090355 6.078988 6.631201 44 H 7.964958 5.998670 6.591551 4.682995 3.127547 45 H 4.424011 8.706403 12.639576 6.988010 8.073653 46 H 4.904945 7.434841 10.098809 3.924222 6.122390 47 H 6.774500 10.870052 14.500119 8.468431 9.802205 48 H 7.116500 9.901283 12.364638 6.202875 8.290342 6 7 8 9 10 6 N 0.000000 7 N 5.225634 0.000000 8 N 7.050575 2.253753 0.000000 9 N 7.614916 10.961704 13.053452 0.000000 10 C 3.213022 2.969892 4.411976 10.375403 0.000000 11 C 2.488334 4.469044 5.834450 10.047117 1.555562 12 C 3.591872 2.427778 3.601611 10.461440 1.547728 13 C 4.647758 3.294031 4.151067 11.798188 1.531822 14 C 2.992559 5.403214 6.895968 10.063218 2.546839 15 C 1.296372 4.946056 6.476778 8.869482 2.534487 16 C 5.514892 4.082827 4.243678 12.912069 2.561590 17 C 5.450033 3.618739 4.525142 12.160169 2.551340 18 C 1.380665 6.099186 7.854029 6.862617 4.405225 19 C 6.840257 4.972897 4.702941 14.201802 3.854640 20 C 6.787296 4.587619 4.959573 13.510376 3.842477 21 C 6.102301 2.198889 1.322884 12.519978 3.526181 22 C 2.315814 6.493630 7.949208 7.761751 4.760259 23 C 7.360935 5.157855 5.022030 14.446036 4.320756 24 C 2.460670 6.876070 8.793013 5.387732 5.527267 25 C 6.533014 1.321992 1.355538 12.114346 4.072708 26 C 3.739899 8.073859 9.903653 4.831544 6.815672 27 C 2.842151 6.700691 8.798503 4.832249 5.589774 28 C 4.878122 8.966612 10.885053 3.509109 7.921697 29 C 4.226450 7.748274 9.886671 3.508772 6.890865 30 C 5.071103 8.820050 10.876370 2.595985 7.953036 31 C 6.475041 9.979750 12.061835 1.158054 9.283244 32 H 3.328725 4.933641 5.913539 10.941376 2.140798 33 H 3.036096 2.721160 4.204822 9.491037 2.159728 34 H 3.997859 3.302551 3.914443 11.069128 2.200615 35 H 2.752180 5.337385 7.093702 9.272745 2.809999 36 H 4.032607 5.492259 6.787095 11.025739 2.769231 37 H 3.215107 6.409209 7.848718 10.085215 3.494362 38 H 3.798612 2.054953 4.152476 9.742912 1.936758 39 H 5.212536 3.575637 4.906664 11.446102 2.725145 40 H 7.583320 5.776825 5.185204 15.052512 4.715148 41 H 7.523228 5.201952 5.603906 13.908989 4.717967 42 H 6.402021 3.226326 2.155210 13.075829 3.916641 43 H 3.358726 7.324255 8.676903 7.724894 5.770719 44 H 7.266059 2.101914 2.151016 12.363446 4.910840 45 H 4.092543 8.464461 10.136374 5.635979 7.100417 46 H 2.469904 5.935747 8.095411 5.651433 4.806849 47 H 5.842858 9.923372 11.779676 3.488965 8.902694 48 H 4.861729 7.897031 10.098288 3.487767 7.225462 11 12 13 14 15 11 C 0.000000 12 C 2.543232 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059709 0.000000 15 C 1.507546 2.889628 3.861743 2.489914 0.000000 16 C 3.167168 3.064996 1.393648 3.840424 4.494162 17 C 3.548724 3.660773 1.395492 3.583432 4.888813 18 C 3.671000 4.425501 5.880543 4.269911 2.216367 19 C 4.441281 4.372692 2.449614 4.853833 5.829521 20 C 4.723231 4.816229 2.436807 4.643019 6.145023 21 C 4.797923 2.527923 3.431169 6.002904 5.394145 22 C 3.914101 4.506444 6.162368 4.777040 2.434717 23 C 5.056887 5.074129 2.788933 5.161709 6.512800 24 C 4.940129 5.573242 7.019835 5.312439 3.585361 25 C 5.598242 3.473893 4.010404 6.515987 6.180258 26 C 6.159337 6.718498 8.317230 6.569451 4.720269 27 C 5.225422 5.825577 7.025080 5.364815 4.127864 28 C 7.354494 7.858179 9.422642 7.643725 5.971471 29 C 6.588814 7.107335 8.299336 6.631878 5.513508 30 C 7.537651 8.026603 9.413861 7.669582 6.301486 31 C 8.921569 9.364605 10.722452 8.981590 7.721615 32 H 1.094993 2.806385 2.643634 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189939 2.642580 34 H 2.721695 1.089874 2.897555 4.203639 3.033779 35 H 2.160619 4.172502 3.509746 1.090490 2.738071 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697342 4.010083 1.092016 2.722375 38 H 3.227566 2.450111 2.685732 3.766534 3.750308 39 H 3.735352 3.917144 2.133605 3.577877 4.908521 40 H 5.159342 5.044443 3.426075 5.645399 6.479984 41 H 5.604235 5.735563 3.423560 5.339525 6.999168 42 H 4.942063 2.860788 3.752200 6.229830 5.529020 43 H 4.948848 5.364149 7.159067 5.825739 3.494275 44 H 6.457697 4.456990 4.797616 7.243171 7.037807 45 H 6.334184 6.888397 8.583700 6.863546 4.839136 46 H 4.581172 5.216724 6.174009 4.623242 3.728206 47 H 8.291640 8.766092 10.410414 8.612496 6.866419 48 H 7.060583 7.544593 8.550653 6.972473 6.151351 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634549 6.767541 0.000000 19 C 1.383902 2.789585 7.991881 0.000000 20 C 2.756200 1.392122 8.106967 2.428094 0.000000 21 C 3.402343 4.185091 6.870473 4.129374 4.804866 22 C 6.652443 7.247169 1.368381 8.008082 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911139 7.745841 1.475048 9.258363 9.117000 25 C 4.534503 4.153204 7.384874 5.130987 4.785563 26 C 9.126013 9.106629 2.508040 10.487478 10.473711 27 C 8.099646 7.516362 2.484434 9.395711 8.888639 28 C 10.322048 10.101073 3.778905 11.674908 11.479499 29 C 9.423157 8.687913 3.763852 10.700858 10.047474 30 C 10.454452 9.913562 4.266657 11.771167 11.286220 31 C 11.808457 11.139271 5.704571 13.109713 12.500543 32 H 2.766011 3.846964 4.314985 3.986056 4.811906 33 H 4.123140 4.470984 3.660367 5.449163 5.722576 34 H 2.941983 4.210030 4.681552 4.229803 5.209818 35 H 4.550997 3.774218 4.071750 5.567069 4.933134 36 H 3.380578 2.959068 5.335421 4.155640 3.803343 37 H 4.574045 4.589832 4.289928 5.531754 5.540675 38 H 3.962585 2.851111 4.918151 5.012436 4.165158 39 H 3.355098 1.083637 6.547195 3.873186 2.148312 40 H 2.153584 3.872220 8.656695 1.082682 3.413417 41 H 3.839240 2.167384 8.869596 3.400585 1.083204 42 H 3.335817 4.693580 7.095687 3.997760 5.204814 43 H 7.568029 8.282260 2.213723 8.915172 9.545094 44 H 5.408745 4.672478 8.125404 5.877651 5.188092 45 H 9.249394 9.498256 2.735436 10.614246 10.840248 46 H 7.331062 6.551350 2.673530 8.582178 7.912604 47 H 11.258018 11.134444 4.655150 12.619831 12.511568 48 H 9.762376 8.771826 4.633910 10.984371 10.096441 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756472 8.826321 0.000000 24 C 7.935198 2.536644 9.768462 0.000000 25 C 2.091578 7.702557 5.217701 8.163428 0.000000 26 C 9.018893 3.022455 11.072254 1.401382 9.328712 27 C 8.101244 3.766806 9.714278 1.400870 7.981442 28 C 10.095353 4.404266 12.175052 2.421977 10.203034 29 C 9.282133 4.948118 10.949113 2.422060 8.982989 30 C 10.213363 5.202957 12.118633 2.791747 10.045106 31 C 11.475771 6.616692 13.395648 4.229678 11.164146 32 H 4.769698 4.230427 4.838902 5.697232 5.924828 33 H 3.245654 3.817509 6.102001 4.693274 3.888715 34 H 2.642700 4.445457 5.187962 5.972851 4.134719 35 H 6.321390 4.870234 5.693607 4.863811 6.510943 36 H 5.984394 5.798429 4.302190 6.375505 6.461833 37 H 6.875086 4.677668 5.930530 5.330734 7.535808 38 H 3.770802 5.622399 5.056712 5.623464 3.250873 39 H 4.680234 7.217221 3.372223 7.354261 4.237599 40 H 4.581641 8.524822 2.163075 9.987069 5.829762 41 H 5.641557 9.388890 2.141564 9.781130 5.299647 42 H 1.081186 6.862532 4.882234 8.274474 3.152496 43 H 7.558051 1.079927 9.796974 2.941680 8.488643 44 H 3.135929 8.551827 5.751153 8.775400 1.080509 45 H 9.163251 2.726792 11.317335 2.162019 9.694966 46 H 7.456060 4.031244 8.803526 2.146725 7.219904 47 H 10.969682 5.068007 13.169666 3.406306 11.139679 48 H 9.611461 5.890377 11.100881 3.406729 9.087373 26 27 28 29 30 26 C 0.000000 27 C 2.416578 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791010 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437930 32 H 6.805478 6.152670 8.075688 7.531693 8.391815 33 H 5.793211 4.972814 6.892803 6.217160 7.073969 34 H 7.003578 6.440687 8.236051 7.761990 8.569113 35 H 6.184271 4.662790 7.124746 5.846175 6.978715 36 H 7.651265 6.349674 8.708982 7.585263 8.679096 37 H 6.461459 5.534522 7.555097 6.775288 7.690672 38 H 6.962279 5.267915 7.825196 6.357935 7.561302 39 H 8.745050 6.945661 9.631565 8.025283 9.311011 40 H 11.157974 10.231122 12.393768 11.563106 12.578300 41 H 11.162392 9.422333 12.094465 10.502116 11.793588 42 H 9.288418 8.601838 10.444480 9.837405 10.692773 43 H 2.915964 4.304307 4.246647 5.302460 5.276832 44 H 9.947401 8.449429 10.720915 9.342042 10.443070 45 H 1.084498 3.404067 2.133927 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394271 47 H 2.149150 3.875448 1.084097 3.409381 2.156989 48 H 3.875185 2.150572 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399632 3.328940 0.000000 34 H 9.947826 2.561953 1.782522 0.000000 35 H 8.227293 3.061646 4.270109 4.699878 0.000000 36 H 9.963686 2.502274 4.748160 4.521657 1.777465 37 H 9.003268 2.488042 4.909277 4.831443 1.774747 38 H 8.741821 4.038728 2.568321 3.507204 3.450934 39 H 10.468002 4.301453 4.513822 4.670690 3.444677 40 H 13.943339 4.520774 6.127507 4.696193 6.453137 41 H 12.943785 5.786145 6.577150 6.217226 5.484378 42 H 12.001869 4.678398 3.636348 2.534595 6.707234 43 H 6.618881 5.166483 4.632373 5.207297 5.932833 44 H 11.474012 6.864975 4.778354 5.186518 7.124872 45 H 4.587328 6.825739 5.997384 7.007405 6.639727 46 H 4.600625 5.592852 4.469516 5.940967 3.822348 47 H 2.674412 8.951002 7.787339 9.076005 8.139486 48 H 2.673186 8.068148 6.702981 8.301952 6.074501 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964131 4.801385 0.000000 39 H 3.096293 4.633127 2.389499 0.000000 40 H 4.974707 6.200470 5.988233 4.955803 0.000000 41 H 4.460781 6.230391 4.724365 2.501723 4.297704 42 H 6.205020 6.991421 4.582132 5.346062 4.212803 43 H 6.842649 5.654772 6.600743 8.272180 9.365790 44 H 7.148666 8.296916 3.767893 4.598404 6.605090 45 H 7.950989 6.661261 7.482183 9.248840 11.196929 46 H 5.533630 4.945186 4.346839 5.923842 9.469213 47 H 9.689249 8.460641 8.859379 10.691142 13.301573 48 H 7.840765 7.198973 6.450587 8.003935 11.903164 41 42 43 44 45 41 H 0.000000 42 H 6.127674 0.000000 43 H 10.431287 7.513833 0.000000 44 H 5.502426 4.168940 9.341225 0.000000 45 H 11.600562 9.311042 2.266828 10.392959 0.000000 46 H 8.400491 8.023971 4.774225 7.656270 4.295454 47 H 13.147583 11.272026 4.702531 11.668061 2.461191 48 H 10.446485 10.257207 6.322351 9.331951 4.959525 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617341 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304818045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3515. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1537 403. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000941 -0.000003511 -0.000001991 2 9 0.000000431 -0.000002413 -0.000000156 3 9 -0.000000297 0.000001280 0.000000667 4 8 -0.000000421 0.000001410 0.000000743 5 7 -0.000000015 -0.000001233 0.000003227 6 7 0.000000029 -0.000000485 -0.000001725 7 7 -0.000000487 -0.000000237 0.000003517 8 7 -0.000000343 -0.000001802 0.000004885 9 7 -0.000000532 0.000002683 -0.000001183 10 6 0.000000008 0.000000018 0.000000269 11 6 0.000000147 -0.000000566 -0.000001543 12 6 0.000000195 -0.000001309 0.000001422 13 6 -0.000000122 0.000000390 0.000000351 14 6 -0.000000040 0.000001036 -0.000002771 15 6 0.000000396 -0.000000696 -0.000001658 16 6 0.000000196 -0.000000868 0.000000179 17 6 -0.000000422 0.000001947 0.000000748 18 6 0.000000084 -0.000001337 -0.000001751 19 6 0.000000194 -0.000000604 0.000000342 20 6 -0.000000479 0.000002267 0.000000793 21 6 0.000000358 -0.000001674 0.000004152 22 6 0.000000639 -0.000002436 -0.000001628 23 6 -0.000000308 0.000000958 0.000000524 24 6 0.000000320 -0.000000326 -0.000001577 25 6 -0.000000085 0.000000869 0.000005888 26 6 0.000000528 -0.000001169 -0.000001913 27 6 -0.000000257 0.000001420 -0.000001230 28 6 0.000000227 -0.000000347 -0.000002010 29 6 -0.000000234 0.000002162 -0.000000910 30 6 -0.000000208 0.000001215 -0.000001389 31 6 -0.000000375 0.000002187 -0.000001170 32 1 0.000000483 -0.000001445 -0.000001980 33 1 0.000000202 -0.000001393 0.000001604 34 1 0.000000471 -0.000002569 0.000001013 35 1 -0.000000274 0.000002006 -0.000002367 36 1 -0.000000130 0.000001491 -0.000002664 37 1 0.000000109 0.000000675 -0.000004005 38 1 -0.000000438 0.000001547 0.000001898 39 1 -0.000000630 0.000002892 0.000000841 40 1 0.000000313 -0.000001597 0.000000092 41 1 -0.000000807 0.000003469 0.000001016 42 1 0.000000470 -0.000003119 0.000003408 43 1 0.000000912 -0.000003672 -0.000002110 44 1 -0.000000582 0.000000970 0.000006188 45 1 0.000000609 -0.000002421 -0.000002503 46 1 -0.000000426 0.000001967 -0.000000748 47 1 0.000000331 -0.000001011 -0.000002269 48 1 -0.000000678 0.000003384 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000083 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 4.00D-11 DEPred=-2.78D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.48649952D-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: 0.37086 0.62914 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58586 0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 0.00000 -0.00000 2.04187 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71729 -0.00000 -0.00000 0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 -0.00000 0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 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0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13413 -0.00000 -0.00000 -0.00000 -0.00000 3.13413 D120 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.576506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550217 2.613100 2 9 0 -3.555644 -0.925077 1.740149 3 9 0 -6.938562 -0.986888 -1.491892 4 8 0 -0.783424 0.307298 -1.221391 5 7 0 -2.204366 2.004693 0.784806 6 7 0 1.569346 -1.036723 0.238601 7 7 0 -1.995111 2.742745 -0.324908 8 7 0 -3.830435 3.466168 0.764884 9 7 0 8.697233 0.779540 -1.731517 10 6 0 -1.506737 -0.179286 -0.116399 11 6 0 -0.867491 -1.537579 0.291251 12 6 0 -1.388229 0.834165 1.047360 13 6 0 -2.976244 -0.397446 -0.489809 14 6 0 -0.783591 -2.491020 -0.903375 15 6 0 0.498884 -1.349173 0.899709 16 6 0 -3.934664 -0.764750 0.452939 17 6 0 -3.420149 -0.237116 -1.803065 18 6 0 2.669325 -0.932462 1.066496 19 6 0 -5.270033 -0.968947 0.152475 20 6 0 -4.751851 -0.432968 -2.158338 21 6 0 -3.307313 2.438455 1.413092 22 6 0 2.416518 -1.173440 2.389555 23 6 0 -5.651660 -0.795619 -1.169338 24 6 0 3.974135 -0.574153 0.479255 25 6 0 -2.994029 3.608058 -0.292363 26 6 0 5.158268 -0.666160 1.223054 27 6 0 4.034645 -0.132411 -0.848766 28 6 0 6.375578 -0.316853 0.660487 29 6 0 5.247495 0.217906 -1.422736 30 6 0 6.421314 0.127344 -0.666638 31 6 0 7.682004 0.488592 -1.256387 32 1 0 -1.519269 -1.969139 1.058031 33 1 0 -0.343981 1.144538 1.132565 34 1 0 -1.719503 0.407347 1.993885 35 1 0 -0.125529 -2.073250 -1.665997 36 1 0 -1.773742 -2.651092 -1.336037 37 1 0 -0.383469 -3.455165 -0.582712 38 1 0 -1.026872 1.242040 -1.341385 39 1 0 -2.694943 0.040131 -2.559028 40 1 0 -5.980309 -1.249809 0.919824 41 1 0 -5.093306 -0.309522 -3.178877 42 1 0 -3.675444 1.985344 2.323110 43 1 0 3.095854 -1.143145 3.228498 44 1 0 -3.115520 4.364853 -1.053942 45 1 0 5.135472 -1.024320 2.246449 46 1 0 3.117868 -0.065344 -1.422415 47 1 0 7.289708 -0.391256 1.238498 48 1 0 5.291214 0.561929 -2.449981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741156 4.679107 0.000000 4 O 4.531022 4.239654 6.295540 0.000000 5 N 4.975601 3.364845 6.045290 2.987482 0.000000 6 N 2.561240 5.341594 8.682258 3.077904 4.877443 7 N 5.885738 4.489169 6.301565 2.864134 1.349064 8 N 7.045226 4.506626 5.880748 4.817470 2.186414 9 N 9.345179 12.848781 15.737084 9.506109 11.255121 10 C 3.802548 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569846 2.876208 6.369477 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826785 14 C 3.953189 4.138196 6.363367 2.816331 5.007993 15 C 1.744520 4.162378 7.820908 2.981153 4.309197 16 C 5.225499 1.351396 3.585403 3.725988 3.282360 17 C 6.219727 3.611926 3.610847 2.754461 3.633306 18 C 2.534988 6.261318 9.942827 4.323530 5.697289 19 C 6.536945 2.337041 2.342702 4.862712 4.317487 20 C 7.373945 4.107466 2.352166 4.144186 4.592817 21 C 5.820446 3.388507 5.775627 4.225204 1.341412 22 C 1.715252 6.012498 10.130053 5.046894 5.833380 23 C 7.480777 3.588196 1.340426 4.991879 4.852243 24 C 3.981018 7.642681 11.096970 5.128696 6.702066 25 C 7.009168 4.999583 6.173471 4.079814 2.086778 26 C 4.698377 8.733079 12.401899 6.498202 7.844354 27 C 4.972932 8.058739 11.025200 4.852420 6.794191 28 C 6.073655 10.008235 13.503629 7.428481 8.889345 29 C 6.290340 9.423667 12.245664 6.034941 7.974715 30 C 6.755903 10.316971 13.431636 7.228304 8.946143 31 C 8.189585 11.715904 14.696716 8.467441 10.208102 32 H 2.789339 2.387922 6.069239 3.304451 4.041702 33 H 3.266252 3.868752 7.410753 2.536767 2.078902 34 H 3.217809 2.282794 6.429083 3.350262 2.061184 35 H 4.400584 4.968482 6.901299 2.509485 5.192073 36 H 4.818520 3.951863 5.428558 3.121850 5.134175 37 H 3.891704 4.675438 7.063161 3.837187 5.915727 38 H 5.159554 4.537283 6.319720 0.973349 2.547317 39 H 6.419036 4.489471 4.494647 2.348309 3.909143 40 H 6.954450 2.580191 2.608400 5.832409 4.986758 41 H 8.326221 5.190388 2.590311 4.773605 5.423316 42 H 5.678126 2.970647 5.834067 4.872689 2.128573 43 H 2.451376 6.819469 11.090357 6.078988 6.631203 44 H 7.964963 5.998668 6.591555 4.682997 3.127547 45 H 4.424011 8.706416 12.639577 6.988021 8.073694 46 H 4.904942 7.434830 10.098805 3.924201 6.122341 47 H 6.774501 10.870063 14.500120 8.468441 9.802237 48 H 7.116498 9.901275 12.364635 6.202861 8.290303 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050577 2.253753 0.000000 9 N 7.614916 10.961704 13.053446 0.000000 10 C 3.213022 2.969890 4.411979 10.375402 0.000000 11 C 2.488334 4.469043 5.834453 10.047118 1.555562 12 C 3.591874 2.427778 3.601611 10.461438 1.547727 13 C 4.647758 3.294027 4.151073 11.798187 1.531823 14 C 2.992558 5.403212 6.895972 10.063221 2.546839 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514893 4.082822 4.243683 12.912069 2.561590 17 C 5.450031 3.618736 4.525153 12.160167 2.551340 18 C 1.380665 6.099190 7.854031 6.862617 4.405226 19 C 6.840257 4.972892 4.702949 14.201801 3.854640 20 C 6.787294 4.587616 4.959586 13.510374 3.842477 21 C 6.102303 2.198889 1.322884 12.519972 3.526185 22 C 2.315814 6.493634 7.949210 7.761749 4.760260 23 C 7.360934 5.157851 5.022041 14.446034 4.320756 24 C 2.460670 6.876074 8.793014 5.387732 5.527268 25 C 6.533016 1.321992 1.355537 12.114342 4.072711 26 C 3.739896 8.073887 9.903678 4.831544 6.815679 27 C 2.842155 6.700665 8.798473 4.832249 5.589766 28 C 4.878120 8.966637 10.885074 3.509109 7.921702 29 C 4.226454 7.748250 9.886642 3.508771 6.890858 30 C 5.071104 8.820051 10.876367 2.595985 7.953036 31 C 6.475041 9.979750 12.061830 1.158054 9.283243 32 H 3.328725 4.933639 5.913543 10.941377 2.140798 33 H 3.036098 2.721162 4.204820 9.491035 2.159728 34 H 3.997861 3.302551 3.914442 11.069126 2.200615 35 H 2.752178 5.337384 7.093706 9.272747 2.809999 36 H 4.032606 5.492255 6.787100 11.025741 2.769230 37 H 3.215107 6.409208 7.848722 10.085219 3.494362 38 H 3.798614 2.054951 4.152479 9.742912 1.936758 39 H 5.212533 3.575636 4.906675 11.446099 2.725144 40 H 7.583321 5.776819 5.185209 15.052512 4.715148 41 H 7.523225 5.201950 5.603921 13.908986 4.717967 42 H 6.402022 3.226326 2.155210 13.075822 3.916646 43 H 3.358726 7.324259 8.676903 7.724889 5.770720 44 H 7.266062 2.101914 2.151016 12.363443 4.910842 45 H 4.092537 8.464506 10.136419 5.635980 7.100428 46 H 2.469913 5.935692 8.095355 5.651433 4.806832 47 H 5.842855 9.923410 11.779712 3.488965 8.902703 48 H 4.861734 7.896988 10.098239 3.487767 7.225451 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507547 2.889629 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840424 4.494163 17 C 3.548722 3.660774 1.395492 3.583429 4.888812 18 C 3.671000 4.425503 5.880543 4.269910 2.216367 19 C 4.441281 4.372692 2.449614 4.853832 5.829522 20 C 4.723230 4.816230 2.436807 4.643015 6.145022 21 C 4.797927 2.527923 3.431177 6.002909 5.394147 22 C 3.914102 4.506447 6.162369 4.777040 2.434717 23 C 5.056886 5.074129 2.788933 5.161706 6.512800 24 C 4.940130 5.573244 7.019835 5.312439 3.585361 25 C 5.598245 3.473894 4.010407 6.515990 6.180260 26 C 6.159334 6.718516 8.317235 6.569437 4.720267 27 C 5.225426 5.825558 7.025074 5.364832 4.127867 28 C 7.354492 7.858193 9.422646 7.643714 5.971469 29 C 6.588818 7.107318 8.299331 6.631893 5.513510 30 C 7.537651 8.026602 9.413860 7.669584 6.301486 31 C 8.921570 9.364603 10.722451 8.981593 7.721616 32 H 1.094993 2.806385 2.643635 2.158864 2.117159 33 H 2.859304 1.092724 3.455232 4.189940 2.642582 34 H 2.721695 1.089874 2.897556 4.203639 3.033781 35 H 2.160619 4.172503 3.509746 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722375 38 H 3.227567 2.450111 2.685731 3.766534 3.750310 39 H 3.735350 3.917145 2.133605 3.577873 4.908518 40 H 5.159343 5.044444 3.426075 5.645399 6.479986 41 H 5.604233 5.735564 3.423560 5.339521 6.999166 42 H 4.942068 2.860788 3.752210 6.229836 5.529022 43 H 4.948849 5.364151 7.159068 5.825740 3.494276 44 H 6.457699 4.456991 4.797618 7.243173 7.037809 45 H 6.334177 6.888428 8.583707 6.863520 4.839131 46 H 4.581180 5.216686 6.173998 4.623277 3.728211 47 H 8.291636 8.766115 10.410421 8.612479 6.866417 48 H 7.060590 7.544565 8.550645 6.972499 6.151354 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634550 6.767539 0.000000 19 C 1.383902 2.789585 7.991882 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402350 4.185102 6.870474 4.129383 4.804879 22 C 6.652446 7.247169 1.368381 8.008084 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911140 7.745839 1.475048 9.258364 9.116998 25 C 4.534504 4.153211 7.384877 5.130989 4.785571 26 C 9.126019 9.106630 2.508040 10.487482 10.473712 27 C 8.099641 7.516356 2.484434 9.395707 8.888635 28 C 10.322053 10.101075 3.778905 11.674911 11.479500 29 C 9.423153 8.687908 3.763852 10.700855 10.047470 30 C 10.454452 9.913561 4.266657 11.771167 11.286218 31 C 11.808457 11.139269 5.704571 13.109713 12.500541 32 H 2.766013 3.846963 4.314984 3.986057 4.811905 33 H 4.123140 4.470985 3.660370 5.449164 5.722576 34 H 2.941984 4.210031 4.681555 4.229803 5.209819 35 H 4.550997 3.774215 4.071748 5.567068 4.933131 36 H 3.380578 2.959063 5.335420 4.155639 3.803339 37 H 4.574046 4.589829 4.289927 5.531753 5.540670 38 H 3.962583 2.851110 4.918153 5.012434 4.165156 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335829 4.693594 7.095687 3.997774 5.204830 43 H 7.568032 8.282260 2.213722 8.915174 9.545094 44 H 5.408745 4.672484 8.125407 5.877652 5.188097 45 H 9.249401 9.498258 2.735435 10.614251 10.840248 46 H 7.331053 6.551341 2.673530 8.582171 7.912597 47 H 11.258025 11.134447 4.655150 12.619836 12.511569 48 H 9.762369 8.771819 4.633909 10.984365 10.096436 21 22 23 24 25 21 C 0.000000 22 C 6.838239 0.000000 23 C 4.756484 8.826322 0.000000 24 C 7.935197 2.536643 9.768462 0.000000 25 C 2.091578 7.702560 5.217707 8.163430 0.000000 26 C 9.018914 3.022457 11.072255 1.401382 9.328739 27 C 8.101216 3.766802 9.714274 1.400870 7.981413 28 C 10.095371 4.404267 12.175053 2.421977 10.203057 29 C 9.282107 4.948114 10.949110 2.422060 8.982961 30 C 10.213359 5.202955 12.118633 2.791747 10.045104 31 C 11.475765 6.616690 13.395647 4.229677 11.164143 32 H 4.769702 4.230427 4.838902 5.697232 5.924830 33 H 3.245652 3.817512 6.102002 4.693276 3.888715 34 H 2.642699 4.445460 5.187963 5.972853 4.134719 35 H 6.321394 4.870233 5.693605 4.863810 6.510947 36 H 5.984400 5.798428 4.302188 6.375505 6.461836 37 H 6.875090 4.677668 5.930527 5.330734 7.535811 38 H 3.770804 5.622402 5.056710 5.623466 3.250876 39 H 4.680245 7.217219 3.372224 7.354258 4.237608 40 H 4.581649 8.524825 2.163075 9.987070 5.829763 41 H 5.641571 9.388890 2.141564 9.781128 5.299657 42 H 1.081186 6.862531 4.882251 8.274472 3.152496 43 H 7.558049 1.079927 9.796976 2.941677 8.488644 44 H 3.135929 8.551831 5.751156 8.775402 1.080509 45 H 9.163292 2.726797 11.317337 2.162019 9.695013 46 H 7.456009 4.031238 8.803520 2.146726 7.219846 47 H 10.969713 5.068010 13.169669 3.406306 11.139717 48 H 9.611418 5.890372 11.100877 3.406729 9.087324 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805474 6.152675 8.075685 7.531697 8.391816 33 H 5.793234 4.972790 6.892821 6.217139 7.073968 34 H 7.003595 6.440670 8.236064 7.761975 8.569112 35 H 6.184256 4.662808 7.124735 5.846191 6.978716 36 H 7.651252 6.349689 8.708972 7.585277 8.679098 37 H 6.461439 5.534548 7.555082 6.775312 7.690675 38 H 6.962294 5.267898 7.825210 6.357920 7.561303 39 H 8.745050 6.945655 9.631565 8.025277 9.311008 40 H 11.157979 10.231119 12.393772 11.563103 12.578301 41 H 11.162390 9.422329 12.094464 10.502113 11.793586 42 H 9.288437 8.601811 10.444494 9.837380 10.692767 43 H 2.915968 4.304299 4.246649 5.302452 5.276828 44 H 9.947430 8.449399 10.720941 9.342012 10.443068 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399630 3.328941 0.000000 34 H 9.947825 2.561954 1.782522 0.000000 35 H 8.227295 3.061646 4.270110 4.699879 0.000000 36 H 9.963689 2.502274 4.748160 4.521657 1.777465 37 H 9.003273 2.488042 4.909278 4.831444 1.774747 38 H 8.741821 4.038729 2.568322 3.507204 3.450934 39 H 10.468000 4.301452 4.513823 4.670690 3.444673 40 H 13.943340 4.520776 6.127508 4.696194 6.453137 41 H 12.943783 5.786144 6.577151 6.217227 5.484374 42 H 12.001862 4.678403 3.636344 2.534594 6.707239 43 H 6.618877 5.166484 4.632375 5.207299 5.932832 44 H 11.474010 6.864977 4.778354 5.186518 7.124875 45 H 4.587329 6.825730 5.997423 7.007435 6.639700 46 H 4.600625 5.592860 4.469467 5.940935 3.822387 47 H 2.674412 8.950997 7.787367 9.076027 8.139468 48 H 2.673186 8.068155 6.702946 8.301927 6.074529 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964130 4.801385 0.000000 39 H 3.096288 4.633123 2.389498 0.000000 40 H 4.974707 6.200470 5.988231 4.955803 0.000000 41 H 4.460776 6.230386 4.724363 2.501723 4.297704 42 H 6.205028 6.991426 4.582135 5.346074 4.212817 43 H 6.842650 5.654773 6.600744 8.272178 9.365794 44 H 7.148667 8.296918 3.767895 4.598412 6.605089 45 H 7.950964 6.661222 7.482207 9.248841 11.196935 46 H 5.533661 4.945235 4.346803 5.923832 9.469206 47 H 9.689232 8.460615 8.859400 10.691143 13.301579 48 H 7.840789 7.199011 6.450561 8.003928 11.903159 41 42 43 44 45 41 H 0.000000 42 H 6.127691 0.000000 43 H 10.431286 7.513831 0.000000 44 H 5.502433 4.168940 9.341226 0.000000 45 H 11.600560 9.311079 2.266844 10.393009 0.000000 46 H 8.400486 8.023925 4.774216 7.656210 4.295454 47 H 13.147582 11.272053 4.702536 11.668103 2.461193 48 H 10.446481 10.257166 6.322342 9.331898 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617342 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301581834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3166. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000798 -0.000003156 -0.000001930 2 9 0.000000500 -0.000002418 -0.000000139 3 9 -0.000000290 0.000001284 0.000000670 4 8 -0.000000358 0.000001393 0.000000712 5 7 0.000000015 -0.000001198 0.000003148 6 7 0.000000146 -0.000000219 -0.000001598 7 7 -0.000000190 0.000000314 0.000003891 8 7 0.000000002 -0.000001314 0.000005327 9 7 -0.000000565 0.000002723 -0.000001128 10 6 0.000000002 0.000000019 0.000000257 11 6 0.000000185 -0.000000491 -0.000001557 12 6 0.000000214 -0.000001453 0.000001457 13 6 -0.000000067 0.000000381 0.000000420 14 6 -0.000000043 0.000001047 -0.000002757 15 6 0.000000319 -0.000001054 -0.000001685 16 6 0.000000132 -0.000000881 0.000000212 17 6 -0.000000469 0.000001941 0.000000653 18 6 0.000000359 -0.000001118 -0.000001773 19 6 0.000000131 -0.000000609 0.000000258 20 6 -0.000000527 0.000002265 0.000000808 21 6 0.000000048 -0.000001941 0.000003951 22 6 0.000000697 -0.000002744 -0.000001908 23 6 -0.000000243 0.000000964 0.000000570 24 6 0.000000231 -0.000000280 -0.000001610 25 6 -0.000000427 0.000000109 0.000005282 26 6 0.000000183 -0.000001149 -0.000002021 27 6 -0.000000285 0.000001247 -0.000000918 28 6 0.000000180 -0.000000418 -0.000001587 29 6 -0.000000627 0.000002110 -0.000001151 30 6 -0.000000333 0.000001233 -0.000001321 31 6 0.000000114 0.000002229 -0.000001468 32 1 0.000000419 -0.000001438 -0.000001931 33 1 0.000000211 -0.000001413 0.000001590 34 1 0.000000471 -0.000002588 0.000001040 35 1 -0.000000275 0.000001999 -0.000002388 36 1 -0.000000135 0.000001476 -0.000002672 37 1 0.000000115 0.000000668 -0.000004010 38 1 -0.000000424 0.000001553 0.000001889 39 1 -0.000000648 0.000002901 0.000000834 40 1 0.000000328 -0.000001600 0.000000092 41 1 -0.000000787 0.000003482 0.000001028 42 1 0.000000454 -0.000003145 0.000003437 43 1 0.000000891 -0.000003728 -0.000002093 44 1 -0.000000578 0.000001014 0.000006232 45 1 0.000000662 -0.000002325 -0.000002504 46 1 -0.000000335 0.000001917 -0.000000783 47 1 0.000000410 -0.000000933 -0.000002233 48 1 -0.000000614 0.000003343 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000061 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -4.00D-11 DEPred=-4.58D-11 R= 8.74D-01 Trust test= 8.74D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-7.03500523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59723 0.40277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 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D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13413 0.00000 0.00000 0.00000 0.00000 3.13413 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.587480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550212 2.613100 2 9 0 -3.555645 -0.925085 1.740145 3 9 0 -6.938559 -0.986887 -1.491901 4 8 0 -0.783422 0.307306 -1.221384 5 7 0 -2.204372 2.004692 0.784815 6 7 0 1.569348 -1.036722 0.238600 7 7 0 -1.995115 2.742749 -0.324896 8 7 0 -3.830446 3.466160 0.764891 9 7 0 8.697237 0.779525 -1.731524 10 6 0 -1.506737 -0.179283 -0.116396 11 6 0 -0.867490 -1.537576 0.291251 12 6 0 -1.388233 0.834164 1.047367 13 6 0 -2.976243 -0.397444 -0.489809 14 6 0 -0.783589 -2.491014 -0.903378 15 6 0 0.498885 -1.349170 0.899709 16 6 0 -3.934664 -0.764754 0.452935 17 6 0 -3.420147 -0.237108 -1.803065 18 6 0 2.669327 -0.932460 1.066496 19 6 0 -5.270032 -0.968951 0.152469 20 6 0 -4.751847 -0.432960 -2.158341 21 6 0 -3.307324 2.438447 1.413097 22 6 0 2.416519 -1.173434 2.389555 23 6 0 -5.651657 -0.795618 -1.169344 24 6 0 3.974137 -0.574153 0.479254 25 6 0 -2.994036 3.608058 -0.292352 26 6 0 5.158267 -0.666140 1.223059 27 6 0 4.034650 -0.132435 -0.848775 28 6 0 6.375577 -0.316836 0.660490 29 6 0 5.247500 0.217877 -1.422748 30 6 0 6.421316 0.127336 -0.666643 31 6 0 7.682008 0.488580 -1.256393 32 1 0 -1.519267 -1.969139 1.058030 33 1 0 -0.343986 1.144540 1.132575 34 1 0 -1.719508 0.407343 1.993890 35 1 0 -0.125529 -2.073242 -1.665999 36 1 0 -1.773740 -2.651087 -1.336039 37 1 0 -0.383466 -3.455160 -0.582718 38 1 0 -1.026872 1.242049 -1.341376 39 1 0 -2.694940 0.040143 -2.559025 40 1 0 -5.980309 -1.249817 0.919815 41 1 0 -5.093302 -0.309510 -3.178880 42 1 0 -3.675457 1.985331 2.323112 43 1 0 3.095855 -1.143139 3.228498 44 1 0 -3.115527 4.364856 -1.053928 45 1 0 5.135469 -1.024279 2.246461 46 1 0 3.117875 -0.065385 -1.422430 47 1 0 7.289706 -0.391223 1.238507 48 1 0 5.291221 0.561882 -2.449999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531018 4.239654 6.295540 0.000000 5 N 4.975597 3.364847 6.045288 2.987482 0.000000 6 N 2.561240 5.341596 8.682258 3.077904 4.877449 7 N 5.885733 4.489171 6.301565 2.864135 1.349064 8 N 7.045223 4.506625 5.880740 4.817469 2.186414 9 N 9.345180 12.848786 15.737082 9.506111 11.255135 10 C 3.802546 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114581 6.351439 2.387200 3.818183 12 C 3.569842 2.876209 6.369476 2.406368 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826785 14 C 3.953191 4.138193 6.363365 2.816332 5.007993 15 C 1.744521 4.162379 7.820909 2.981151 4.309198 16 C 5.225500 1.351396 3.585403 3.725988 3.282360 17 C 6.219727 3.611927 3.610847 2.754461 3.633304 18 C 2.534988 6.261320 9.942828 4.323528 5.697293 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592815 21 C 5.820443 3.388506 5.775621 4.225202 1.341412 22 C 1.715252 6.012500 10.130054 5.046890 5.833379 23 C 7.480779 3.588196 1.340426 4.991879 4.852242 24 C 3.981018 7.642684 11.096970 5.128695 6.702073 25 C 7.009164 4.999584 6.173467 4.079813 2.086778 26 C 4.698377 8.733081 12.401899 6.498198 7.844352 27 C 4.972933 8.058746 11.025199 4.852426 6.794213 28 C 6.073655 10.008237 13.503629 7.428478 8.889346 29 C 6.290341 9.423673 12.245664 6.034946 7.974737 30 C 6.755903 10.316975 13.431635 7.228305 8.946155 31 C 8.189586 11.715909 14.696715 8.467443 10.208116 32 H 2.789340 2.387921 6.069241 3.304451 4.041701 33 H 3.266247 3.868753 7.410752 2.536767 2.078902 34 H 3.217807 2.282795 6.429083 3.350262 2.061184 35 H 4.400586 4.968479 6.901294 2.509485 5.192073 36 H 4.818521 3.951857 5.428555 3.121853 5.134174 37 H 3.891708 4.675435 7.063160 3.837188 5.915727 38 H 5.159549 4.537283 6.319720 0.973349 2.547316 39 H 6.419035 4.489471 4.494647 2.348310 3.909140 40 H 6.954452 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423313 42 H 5.678126 2.970644 5.834058 4.872687 2.128573 43 H 2.451376 6.819472 11.090358 6.078983 6.631201 44 H 7.964959 5.998669 6.591551 4.682996 3.127547 45 H 4.424010 8.706415 12.639577 6.988015 8.073682 46 H 4.904944 7.434839 10.098805 3.924212 6.122374 47 H 6.774500 10.870064 14.500119 8.468436 9.802232 48 H 7.116499 9.901284 12.364634 6.202870 8.290334 6 7 8 9 10 6 N 0.000000 7 N 5.225641 0.000000 8 N 7.050582 2.253753 0.000000 9 N 7.614917 10.961717 13.053465 0.000000 10 C 3.213024 2.969891 4.411977 10.375406 0.000000 11 C 2.488333 4.469044 5.834451 10.047118 1.555562 12 C 3.591880 2.427778 3.601611 10.461449 1.547728 13 C 4.647758 3.294028 4.151069 11.798189 1.531822 14 C 2.992556 5.403213 6.895969 10.063217 2.546839 15 C 1.296371 4.946058 6.476781 8.869482 2.534487 16 C 5.514894 4.082823 4.243679 12.912072 2.561590 17 C 5.450031 3.618735 4.525145 12.160167 2.551340 18 C 1.380665 6.099192 7.854036 6.862617 4.405226 19 C 6.840258 4.972894 4.702943 14.201803 3.854640 20 C 6.787294 4.587616 4.959577 13.510373 3.842477 21 C 6.102308 2.198889 1.322884 12.519990 3.526183 22 C 2.315814 6.493631 7.949210 7.761750 4.760259 23 C 7.360934 5.157851 5.022034 14.446034 4.320756 24 C 2.460670 6.876079 8.793023 5.387732 5.527270 25 C 6.533021 1.321992 1.355537 12.114359 4.072710 26 C 3.739897 8.073881 9.903676 4.831544 6.815677 27 C 2.842153 6.700687 8.798497 4.832250 5.589772 28 C 4.878121 8.966635 10.885076 3.509109 7.921702 29 C 4.226452 7.748272 9.886669 3.508772 6.890865 30 C 5.071104 8.820062 10.876382 2.595985 7.953039 31 C 6.475041 9.979763 12.061848 1.158054 9.283247 32 H 3.328724 4.933640 5.913540 10.941377 2.140798 33 H 3.036106 2.721161 4.204821 9.491049 2.159728 34 H 3.997867 3.302551 3.914442 11.069138 2.200615 35 H 2.752177 5.337385 7.093703 9.272743 2.809998 36 H 4.032605 5.492256 6.787095 11.025737 2.769231 37 H 3.215103 6.409208 7.848719 10.085211 3.494362 38 H 3.798615 2.054952 4.152477 9.742917 1.936758 39 H 5.212533 3.575635 4.906668 11.446097 2.725145 40 H 7.583322 5.776821 5.185205 15.052514 4.715148 41 H 7.523224 5.201948 5.603911 13.908983 4.717967 42 H 6.402028 3.226326 2.155210 13.075840 3.916643 43 H 3.358726 7.324255 8.676903 7.724891 5.770718 44 H 7.266066 2.101914 2.151016 12.363459 4.910841 45 H 4.092540 8.464491 10.136406 5.635980 7.100424 46 H 2.469909 5.935727 8.095391 5.651433 4.806843 47 H 5.842857 9.923402 11.779707 3.488966 8.902701 48 H 4.861732 7.897021 10.098276 3.487767 7.225460 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507547 2.889630 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840421 4.494164 17 C 3.548723 3.660773 1.395492 3.583429 4.888812 18 C 3.671000 4.425507 5.880543 4.269909 2.216367 19 C 4.441281 4.372692 2.449614 4.853829 5.829523 20 C 4.723231 4.816229 2.436807 4.643015 6.145022 21 C 4.797925 2.527923 3.431173 6.002906 5.394148 22 C 3.914101 4.506446 6.162369 4.777041 2.434717 23 C 5.056886 5.074129 2.788933 5.161704 6.512800 24 C 4.940129 5.573251 7.019836 5.312437 3.585361 25 C 5.598244 3.473894 4.010405 6.515989 6.180260 26 C 6.159335 6.718515 8.317234 6.569441 4.720268 27 C 5.225424 5.825575 7.025078 5.364821 4.127866 28 C 7.354493 7.858194 9.422645 7.643716 5.971470 29 C 6.588817 7.107336 8.299334 6.631883 5.513509 30 C 7.537651 8.026611 9.413862 7.669581 6.301486 31 C 8.921570 9.364614 10.722453 8.981589 7.721616 32 H 1.094993 2.806384 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642583 34 H 2.721695 1.089874 2.897556 4.203639 3.033783 35 H 2.160619 4.172504 3.509743 1.090490 2.738070 36 H 2.170086 4.239837 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766535 3.750308 39 H 3.735351 3.917144 2.133605 3.577875 4.908518 40 H 5.159343 5.044444 3.426075 5.645396 6.479987 41 H 5.604234 5.735563 3.423561 5.339521 6.999166 42 H 4.942065 2.860788 3.752205 6.229831 5.529024 43 H 4.948849 5.364150 7.159068 5.825741 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037809 45 H 6.334180 6.888420 8.583704 6.863530 4.839133 46 H 4.581177 5.216712 6.174004 4.623258 3.728209 47 H 8.291638 8.766112 10.410419 8.612484 6.866418 48 H 7.060587 7.544588 8.550650 6.972484 6.151353 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634552 6.767539 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402346 4.185096 6.870480 4.129378 4.804872 22 C 6.652447 7.247168 1.368381 8.008086 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911142 7.745839 1.475048 9.258365 9.116998 25 C 4.534503 4.153206 7.384880 5.130987 4.785566 26 C 9.126019 9.106628 2.508040 10.487482 10.473710 27 C 8.099645 7.516357 2.484434 9.395710 8.888634 28 C 10.322054 10.101073 3.778905 11.674911 11.479498 29 C 9.423157 8.687908 3.763852 10.700857 10.047469 30 C 10.454454 9.913560 4.266657 11.771169 11.286216 31 C 11.808460 11.139269 5.704572 13.109715 12.500540 32 H 2.766013 3.846965 4.314985 3.986058 4.811908 33 H 4.123140 4.470984 3.660375 5.449164 5.722576 34 H 2.941984 4.210031 4.681560 4.229803 5.209819 35 H 4.550993 3.774213 4.071747 5.567064 4.933128 36 H 3.380573 2.959065 5.335419 4.155634 3.803339 37 H 4.574044 4.589830 4.289925 5.531751 5.540671 38 H 3.962584 2.851109 4.918152 5.012435 4.165156 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656698 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335823 4.693587 7.095694 3.997767 5.204821 43 H 7.568033 8.282258 2.213723 8.915176 9.545094 44 H 5.408744 4.672480 8.125409 5.877651 5.188093 45 H 9.249401 9.498256 2.735436 10.614251 10.840247 46 H 7.331059 6.551343 2.673530 8.582175 7.912598 47 H 11.258025 11.134444 4.655151 12.619836 12.511567 48 H 9.762374 8.771821 4.633910 10.984369 10.096435 21 22 23 24 25 21 C 0.000000 22 C 6.838241 0.000000 23 C 4.756477 8.826323 0.000000 24 C 7.935206 2.536644 9.768462 0.000000 25 C 2.091578 7.702558 5.217703 8.163437 0.000000 26 C 9.018914 3.022456 11.072255 1.401382 9.328735 27 C 8.101240 3.766804 9.714275 1.400870 7.981436 28 C 10.095374 4.404267 12.175052 2.421977 10.203056 29 C 9.282131 4.948116 10.949110 2.422060 8.982986 30 C 10.213373 5.202956 12.118632 2.791747 10.045117 31 C 11.475782 6.616691 13.395647 4.229678 11.164158 32 H 4.769700 4.230428 4.838904 5.697232 5.924829 33 H 3.245653 3.817511 6.102001 4.693284 3.888715 34 H 2.642699 4.445462 5.187963 5.972860 4.134719 35 H 6.321392 4.870234 5.693601 4.863809 6.510945 36 H 5.984395 5.798429 4.302185 6.375503 6.461834 37 H 6.875087 4.677669 5.930526 5.330730 7.535810 38 H 3.770803 5.622397 5.056710 5.623466 3.250875 39 H 4.680239 7.217217 3.372224 7.354256 4.237603 40 H 4.581645 8.524828 2.163075 9.987072 5.829762 41 H 5.641563 9.388889 2.141564 9.781126 5.299650 42 H 1.081186 6.862535 4.882242 8.274483 3.152496 43 H 7.558051 1.079927 9.796977 2.941678 8.488641 44 H 3.135929 8.551828 5.751153 8.775408 1.080509 45 H 9.163281 2.726795 11.317336 2.162019 9.694997 46 H 7.456043 4.031240 8.803521 2.146726 7.219883 47 H 10.969711 5.068009 13.169668 3.406306 11.139709 48 H 9.611451 5.890374 11.100877 3.406729 9.087360 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805476 6.152673 8.075686 7.531695 8.391815 33 H 5.793232 4.972813 6.892823 6.217161 7.073980 34 H 7.003595 6.440687 8.236067 7.761992 8.569123 35 H 6.184261 4.662797 7.124738 5.846181 6.978713 36 H 7.651256 6.349680 8.708974 7.585268 8.679094 37 H 6.461444 5.534531 7.555084 6.775295 7.690668 38 H 6.962288 5.267909 7.825206 6.357931 7.561306 39 H 8.745048 6.945655 9.631562 8.025277 9.311006 40 H 11.157980 10.231122 12.393774 11.563106 12.578303 41 H 11.162388 9.422327 12.094462 10.502110 11.793583 42 H 9.288439 8.601835 10.444500 9.837404 10.692783 43 H 2.915966 4.304302 4.246648 5.302455 5.276829 44 H 9.947424 8.449423 10.720939 9.342038 10.443081 45 H 1.084498 3.404067 2.133927 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156989 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399644 3.328940 0.000000 34 H 9.947836 2.561953 1.782522 0.000000 35 H 8.227292 3.061646 4.270112 4.699879 0.000000 36 H 9.963685 2.502274 4.748161 4.521655 1.777465 37 H 9.003265 2.488042 4.909279 4.831444 1.774747 38 H 8.741826 4.038728 2.568321 3.507204 3.450935 39 H 10.467998 4.301454 4.513822 4.670690 3.444672 40 H 13.943342 4.520777 6.127508 4.696194 6.453132 41 H 12.943780 5.786147 6.577150 6.217227 5.484371 42 H 12.001880 4.678399 3.636346 2.534594 6.707236 43 H 6.618879 5.166484 4.632372 5.207300 5.932833 44 H 11.474025 6.864976 4.778354 5.186518 7.124873 45 H 4.587329 6.825734 5.997411 7.007428 6.639711 46 H 4.600625 5.592856 4.469501 5.940959 3.822366 47 H 2.674412 8.950999 7.787364 9.076026 8.139474 48 H 2.673186 8.068152 6.702975 8.301949 6.074513 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964133 4.801385 0.000000 39 H 3.096292 4.633125 2.389497 0.000000 40 H 4.974701 6.200467 5.988232 4.955803 0.000000 41 H 4.460777 6.230387 4.724363 2.501723 4.297704 42 H 6.205021 6.991423 4.582133 5.346067 4.212810 43 H 6.842651 5.654775 6.600739 8.272176 9.365796 44 H 7.148666 8.296917 3.767894 4.598407 6.605088 45 H 7.950974 6.661237 7.482196 9.248838 11.196936 46 H 5.533644 4.945207 4.346824 5.923833 9.469210 47 H 9.689238 8.460622 8.859392 10.691140 13.301580 48 H 7.840775 7.198988 6.450579 8.003928 11.903163 41 42 43 44 45 41 H 0.000000 42 H 6.127682 0.000000 43 H 10.431285 7.513835 0.000000 44 H 5.502427 4.168940 9.341223 0.000000 45 H 11.600559 9.311071 2.266837 10.392992 0.000000 46 H 8.400484 8.023956 4.774220 7.656247 4.295454 47 H 13.147580 11.272053 4.702534 11.668093 2.461192 48 H 10.446478 10.257198 6.322346 9.331936 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617341 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300951967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3360 2949. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000787 -0.000003072 -0.000001941 2 9 0.000000474 -0.000002406 -0.000000130 3 9 -0.000000315 0.000001276 0.000000666 4 8 -0.000000370 0.000001398 0.000000701 5 7 0.000000013 -0.000001171 0.000003122 6 7 0.000000177 -0.000000210 -0.000001613 7 7 -0.000000285 0.000000144 0.000003925 8 7 -0.000000054 -0.000001251 0.000005249 9 7 -0.000000425 0.000002763 -0.000001197 10 6 -0.000000009 -0.000000008 0.000000297 11 6 0.000000150 -0.000000502 -0.000001553 12 6 0.000000190 -0.000001363 0.000001457 13 6 -0.000000133 0.000000371 0.000000361 14 6 -0.000000052 0.000001029 -0.000002763 15 6 0.000000320 -0.000001110 -0.000001674 16 6 0.000000215 -0.000000867 0.000000164 17 6 -0.000000429 0.000001937 0.000000737 18 6 0.000000219 -0.000001122 -0.000001684 19 6 0.000000128 -0.000000608 0.000000301 20 6 -0.000000490 0.000002266 0.000000795 21 6 0.000000223 -0.000001996 0.000003941 22 6 0.000000716 -0.000002804 -0.000001915 23 6 -0.000000256 0.000000971 0.000000543 24 6 0.000000135 -0.000000289 -0.000001618 25 6 -0.000000411 0.000000205 0.000005356 26 6 0.000000495 -0.000001166 -0.000001972 27 6 -0.000000206 0.000001371 -0.000001142 28 6 0.000000280 -0.000000277 -0.000002121 29 6 -0.000000183 0.000002137 -0.000000875 30 6 -0.000000161 0.000001263 -0.000001345 31 6 -0.000000644 0.000002016 -0.000001116 32 1 0.000000443 -0.000001432 -0.000001951 33 1 0.000000200 -0.000001422 0.000001602 34 1 0.000000478 -0.000002595 0.000001029 35 1 -0.000000267 0.000002004 -0.000002395 36 1 -0.000000130 0.000001474 -0.000002672 37 1 0.000000119 0.000000663 -0.000004009 38 1 -0.000000416 0.000001552 0.000001876 39 1 -0.000000657 0.000002885 0.000000841 40 1 0.000000318 -0.000001596 0.000000098 41 1 -0.000000795 0.000003471 0.000001028 42 1 0.000000443 -0.000003141 0.000003473 43 1 0.000000909 -0.000003724 -0.000002099 44 1 -0.000000579 0.000001020 0.000006214 45 1 0.000000620 -0.000002415 -0.000002464 46 1 -0.000000400 0.000001964 -0.000000749 47 1 0.000000297 -0.000001007 -0.000002265 48 1 -0.000000686 0.000003375 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000043 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 2.32D-11 DEPred=-1.59D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.90175578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53639 0.46361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 -0.00000 0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 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1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 -0.00000 0.00000 0.00000 2.21850 A57 1.92124 -0.00000 -0.00000 0.00000 -0.00000 1.92124 A58 2.10960 0.00000 0.00000 -0.00000 0.00000 2.10960 A59 2.25230 -0.00000 -0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 0.00000 -0.00000 0.00000 2.08189 A62 2.13466 -0.00000 -0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 0.00000 -0.00000 0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 -0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 -0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10575 -0.00000 -0.00000 0.00000 -0.00000 2.10575 A73 2.07700 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0.00000 -0.82161 D7 1.30043 0.00000 -0.00000 0.00000 0.00000 1.30043 D8 3.02896 0.00000 0.00000 -0.00000 0.00000 3.02896 D9 0.01399 0.00000 0.00000 0.00000 0.00000 0.01399 D10 -1.01983 0.00000 0.00000 -0.00000 0.00000 -1.01983 D11 1.05757 0.00000 0.00000 -0.00000 0.00000 1.05757 D12 3.12688 0.00000 0.00000 -0.00000 0.00000 3.12688 D13 1.96656 0.00000 0.00000 -0.00000 0.00000 1.96656 D14 -2.23922 0.00000 0.00000 -0.00000 0.00000 -2.23922 D15 -0.16991 0.00000 0.00000 -0.00000 0.00000 -0.16991 D16 -0.01981 -0.00000 0.00000 -0.00000 0.00000 -0.01981 D17 3.12901 -0.00000 -0.00000 -0.00000 -0.00000 3.12901 D18 -3.01908 -0.00000 -0.00000 0.00000 -0.00000 -3.01908 D19 0.12974 -0.00000 -0.00000 0.00000 -0.00000 0.12973 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D22 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13490 -0.00000 0.00000 -0.00000 0.00000 -3.13490 D24 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00405 D25 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0.00000 0.00000 -0.00000 -0.00000 1.05303 D62 -1.03925 0.00000 0.00000 -0.00000 -0.00000 -1.03925 D63 1.86189 0.00000 0.00000 -0.00000 -0.00000 1.86189 D64 -1.28314 0.00000 0.00000 -0.00000 -0.00000 -1.28314 D65 -2.25656 0.00000 0.00000 -0.00000 -0.00000 -2.25657 D66 0.88160 0.00000 0.00000 -0.00000 -0.00000 0.88160 D67 -0.17300 0.00000 0.00000 -0.00000 -0.00000 -0.17300 D68 2.96516 -0.00000 0.00000 -0.00000 -0.00000 2.96516 D69 0.00758 0.00000 -0.00000 0.00000 0.00000 0.00758 D70 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D71 -3.13515 0.00000 -0.00000 0.00000 0.00000 -3.13515 D72 -0.00233 0.00000 -0.00000 0.00000 0.00000 -0.00233 D73 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D74 0.00769 0.00000 -0.00000 0.00000 0.00000 0.00769 D75 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D77 3.13594 -0.00000 0.00000 -0.00000 -0.00000 3.13594 D78 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D82 -3.13967 0.00000 0.00000 -0.00000 0.00000 -3.13967 D83 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00515 D86 -3.12668 0.00000 0.00000 0.00000 0.00000 -3.12668 D87 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95739 0.00000 0.00001 0.00000 0.00001 -2.95738 D90 0.18427 0.00000 0.00001 0.00000 0.00001 0.18428 D91 0.19232 0.00000 0.00001 0.00000 0.00001 0.19233 D92 -2.94920 0.00000 0.00001 0.00000 0.00001 -2.94919 D93 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 -0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 -0.00000 0.00000 -3.13350 D102 0.02102 0.00000 0.00000 -0.00000 0.00000 0.02102 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12064 0.00000 0.00000 0.00000 0.00000 -3.12064 D105 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13521 D106 -0.00349 0.00000 -0.00000 0.00000 -0.00000 -0.00349 D107 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 -0.00000 -0.00000 -0.00000 3.12441 D112 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D113 0.00105 0.00000 0.00000 -0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13413 -0.00000 -0.00000 0.00000 -0.00000 3.13413 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D124 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 Item Value Threshold Converged? 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=-5.775944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550207 2.613102 2 9 0 -3.555645 -0.925084 1.740146 3 9 0 -6.938559 -0.986889 -1.491900 4 8 0 -0.783423 0.307306 -1.221385 5 7 0 -2.204372 2.004693 0.784813 6 7 0 1.569348 -1.036721 0.238601 7 7 0 -1.995115 2.742748 -0.324898 8 7 0 -3.830447 3.466161 0.764889 9 7 0 8.697238 0.779524 -1.731524 10 6 0 -1.506738 -0.179283 -0.116395 11 6 0 -0.867489 -1.537575 0.291252 12 6 0 -1.388233 0.834165 1.047366 13 6 0 -2.976243 -0.397445 -0.489809 14 6 0 -0.783589 -2.491015 -0.903376 15 6 0 0.498885 -1.349169 0.899710 16 6 0 -3.934665 -0.764754 0.452936 17 6 0 -3.420147 -0.237110 -1.803065 18 6 0 2.669327 -0.932459 1.066496 19 6 0 -5.270032 -0.968951 0.152469 20 6 0 -4.751847 -0.432963 -2.158341 21 6 0 -3.307324 2.438448 1.413096 22 6 0 2.416519 -1.173431 2.389556 23 6 0 -5.651657 -0.795619 -1.169343 24 6 0 3.974137 -0.574153 0.479254 25 6 0 -2.994036 3.608058 -0.292355 26 6 0 5.158269 -0.666149 1.223056 27 6 0 4.034649 -0.132426 -0.848772 28 6 0 6.375579 -0.316846 0.660488 29 6 0 5.247499 0.217886 -1.422744 30 6 0 6.421317 0.127336 -0.666643 31 6 0 7.682008 0.488579 -1.256393 32 1 0 -1.519267 -1.969138 1.058031 33 1 0 -0.343986 1.144541 1.132574 34 1 0 -1.719509 0.407345 1.993890 35 1 0 -0.125528 -2.073242 -1.665998 36 1 0 -1.773740 -2.651089 -1.336037 37 1 0 -0.383464 -3.455160 -0.582716 38 1 0 -1.026872 1.242048 -1.341377 39 1 0 -2.694940 0.040141 -2.559026 40 1 0 -5.980309 -1.249817 0.919816 41 1 0 -5.093301 -0.309514 -3.178880 42 1 0 -3.675457 1.985333 2.323111 43 1 0 3.095855 -1.143134 3.228499 44 1 0 -3.115527 4.364855 -1.053931 45 1 0 5.135471 -1.024296 2.246455 46 1 0 3.117873 -0.065368 -1.422424 47 1 0 7.289708 -0.391240 1.238502 48 1 0 5.291219 0.561898 -2.449993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531017 4.239654 6.295540 0.000000 5 N 4.975595 3.364846 6.045289 2.987482 0.000000 6 N 2.561240 5.341597 8.682258 3.077904 4.877449 7 N 5.885731 4.489171 6.301565 2.864135 1.349064 8 N 7.045221 4.506625 5.880741 4.817469 2.186414 9 N 9.345180 12.848787 15.737083 9.506111 11.255136 10 C 3.802545 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351439 2.387200 3.818183 12 C 3.569840 2.876209 6.369477 2.406368 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826785 14 C 3.953192 4.138193 6.363365 2.816332 5.007993 15 C 1.744521 4.162379 7.820909 2.981151 4.309198 16 C 5.225500 1.351396 3.585403 3.725988 3.282360 17 C 6.219727 3.611927 3.610847 2.754461 3.633305 18 C 2.534988 6.261321 9.942828 4.323528 5.697293 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592815 21 C 5.820442 3.388506 5.775621 4.225202 1.341412 22 C 1.715252 6.012500 10.130054 5.046890 5.833379 23 C 7.480778 3.588196 1.340426 4.991879 4.852242 24 C 3.981018 7.642685 11.096970 5.128695 6.702074 25 C 7.009162 4.999584 6.173468 4.079813 2.086778 26 C 4.698377 8.733082 12.401899 6.498200 7.844357 27 C 4.972933 8.058745 11.025199 4.852424 6.794208 28 C 6.073655 10.008238 13.503629 7.428479 8.889351 29 C 6.290340 9.423673 12.245664 6.034945 7.974733 30 C 6.755903 10.316976 13.431635 7.228305 8.946155 31 C 8.189586 11.715910 14.696715 8.467443 10.208116 32 H 2.789340 2.387921 6.069241 3.304451 4.041702 33 H 3.266245 3.868753 7.410752 2.536767 2.078902 34 H 3.217805 2.282795 6.429083 3.350262 2.061184 35 H 4.400587 4.968479 6.901294 2.509485 5.192073 36 H 4.818522 3.951858 5.428555 3.121854 5.134175 37 H 3.891709 4.675436 7.063161 3.837188 5.915727 38 H 5.159547 4.537283 6.319720 0.973349 2.547317 39 H 6.419034 4.489471 4.494647 2.348310 3.909141 40 H 6.954452 2.580191 2.608400 5.832409 4.986759 41 H 8.326221 5.190388 2.590311 4.773605 5.423313 42 H 5.678124 2.970644 5.834059 4.872688 2.128573 43 H 2.451376 6.819472 11.090358 6.078983 6.631201 44 H 7.964957 5.998669 6.591552 4.682997 3.127547 45 H 4.424011 8.706417 12.639577 6.988017 8.073690 46 H 4.904943 7.434837 10.098804 3.924208 6.122364 47 H 6.774501 10.870066 14.500120 8.468438 9.802239 48 H 7.116498 9.901282 12.364634 6.202868 8.290327 6 7 8 9 10 6 N 0.000000 7 N 5.225641 0.000000 8 N 7.050582 2.253753 0.000000 9 N 7.614916 10.961718 13.053466 0.000000 10 C 3.213024 2.969891 4.411978 10.375407 0.000000 11 C 2.488333 4.469044 5.834451 10.047118 1.555562 12 C 3.591880 2.427778 3.601611 10.461450 1.547728 13 C 4.647758 3.294028 4.151069 11.798189 1.531822 14 C 2.992556 5.403213 6.895969 10.063216 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534487 16 C 5.514894 4.082823 4.243679 12.912072 2.561590 17 C 5.450031 3.618735 4.525146 12.160167 2.551340 18 C 1.380665 6.099192 7.854036 6.862617 4.405226 19 C 6.840258 4.972894 4.702944 14.201803 3.854640 20 C 6.787294 4.587616 4.959578 13.510373 3.842477 21 C 6.102309 2.198889 1.322884 12.519991 3.526183 22 C 2.315814 6.493631 7.949210 7.761750 4.760259 23 C 7.360934 5.157852 5.022035 14.446034 4.320756 24 C 2.460670 6.876080 8.793023 5.387732 5.527270 25 C 6.533021 1.321992 1.355537 12.114359 4.072710 26 C 3.739897 8.073887 9.903681 4.831544 6.815679 27 C 2.842154 6.700681 8.798492 4.832249 5.589771 28 C 4.878121 8.966639 10.885081 3.509109 7.921703 29 C 4.226453 7.748268 9.886664 3.508772 6.890864 30 C 5.071104 8.820062 10.876382 2.595985 7.953039 31 C 6.475041 9.979763 12.061848 1.158054 9.283247 32 H 3.328724 4.933640 5.913541 10.941377 2.140798 33 H 3.036106 2.721161 4.204821 9.491049 2.159728 34 H 3.997867 3.302551 3.914442 11.069139 2.200615 35 H 2.752177 5.337384 7.093703 9.272743 2.809998 36 H 4.032605 5.492257 6.787096 11.025737 2.769231 37 H 3.215102 6.409208 7.848720 10.085210 3.494362 38 H 3.798615 2.054952 4.152477 9.742918 1.936758 39 H 5.212532 3.575635 4.906669 11.446097 2.725145 40 H 7.583322 5.776821 5.185206 15.052515 4.715148 41 H 7.523224 5.201949 5.603912 13.908983 4.717967 42 H 6.402029 3.226326 2.155210 13.075841 3.916643 43 H 3.358726 7.324254 8.676902 7.724891 5.770718 44 H 7.266066 2.101914 2.151016 12.363460 4.910842 45 H 4.092538 8.464499 10.136416 5.635980 7.100426 46 H 2.469911 5.935717 8.095380 5.651433 4.806840 47 H 5.842856 9.923409 11.779715 3.488965 8.902703 48 H 4.861733 7.897013 10.098267 3.487767 7.225458 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507547 2.889630 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840421 4.494164 17 C 3.548723 3.660773 1.395492 3.583429 4.888811 18 C 3.671000 4.425507 5.880543 4.269909 2.216367 19 C 4.441281 4.372692 2.449614 4.853829 5.829523 20 C 4.723231 4.816229 2.436807 4.643015 6.145022 21 C 4.797925 2.527923 3.431173 6.002906 5.394148 22 C 3.914102 4.506446 6.162369 4.777041 2.434717 23 C 5.056886 5.074129 2.788933 5.161705 6.512800 24 C 4.940129 5.573251 7.019836 5.312437 3.585361 25 C 5.598244 3.473894 4.010406 6.515989 6.180260 26 C 6.159335 6.718519 8.317235 6.569438 4.720267 27 C 5.225425 5.825572 7.025077 5.364824 4.127866 28 C 7.354492 7.858198 9.422646 7.643714 5.971470 29 C 6.588817 7.107333 8.299334 6.631886 5.513510 30 C 7.537651 8.026612 9.413862 7.669580 6.301486 31 C 8.921570 9.364614 10.722454 8.981588 7.721616 32 H 1.094993 2.806384 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642583 34 H 2.721695 1.089874 2.897556 4.203639 3.033783 35 H 2.160619 4.172503 3.509743 1.090490 2.738071 36 H 2.170086 4.239837 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766535 3.750308 39 H 3.735351 3.917144 2.133605 3.577874 4.908518 40 H 5.159343 5.044444 3.426075 5.645396 6.479987 41 H 5.604234 5.735563 3.423561 5.339521 6.999166 42 H 4.942066 2.860788 3.752205 6.229832 5.529024 43 H 4.948849 5.364149 7.159068 5.825741 3.494276 44 H 6.457699 4.456991 4.797617 7.243173 7.037809 45 H 6.334178 6.888426 8.583706 6.863525 4.839132 46 H 4.581178 5.216705 6.174002 4.623264 3.728210 47 H 8.291637 8.766117 10.410421 8.612480 6.866417 48 H 7.060588 7.544583 8.550649 6.972488 6.151354 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634552 6.767539 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402347 4.185096 6.870480 4.129379 4.804873 22 C 6.652447 7.247168 1.368381 8.008086 8.521568 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911142 7.745839 1.475048 9.258365 9.116998 25 C 4.534503 4.153207 7.384880 5.130988 4.785567 26 C 9.126020 9.106629 2.508040 10.487483 10.473710 27 C 8.099645 7.516357 2.484434 9.395709 8.888634 28 C 10.322055 10.101073 3.778905 11.674912 11.479498 29 C 9.423157 8.687908 3.763852 10.700857 10.047469 30 C 10.454455 9.913560 4.266657 11.771169 11.286216 31 C 11.808460 11.139269 5.704571 13.109715 12.500540 32 H 2.766013 3.846965 4.314985 3.986058 4.811908 33 H 4.123140 4.470984 3.660375 5.449164 5.722576 34 H 2.941984 4.210031 4.681560 4.229804 5.209819 35 H 4.550993 3.774212 4.071748 5.567064 4.933127 36 H 3.380574 2.959065 5.335419 4.155635 3.803339 37 H 4.574044 4.589830 4.289924 5.531752 5.540671 38 H 3.962584 2.851110 4.918152 5.012435 4.165156 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656698 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335823 4.693587 7.095694 3.997768 5.204822 43 H 7.568033 8.282258 2.213723 8.915176 9.545094 44 H 5.408745 4.672480 8.125409 5.877651 5.188094 45 H 9.249402 9.498257 2.735435 10.614252 10.840247 46 H 7.331057 6.551342 2.673530 8.582173 7.912597 47 H 11.258027 11.134445 4.655151 12.619837 12.511568 48 H 9.762373 8.771820 4.633910 10.984368 10.096435 21 22 23 24 25 21 C 0.000000 22 C 6.838240 0.000000 23 C 4.756478 8.826323 0.000000 24 C 7.935207 2.536644 9.768462 0.000000 25 C 2.091578 7.702558 5.217704 8.163437 0.000000 26 C 9.018919 3.022457 11.072255 1.401382 9.328740 27 C 8.101235 3.766803 9.714274 1.400870 7.981431 28 C 10.095379 4.404267 12.175053 2.421977 10.203061 29 C 9.282127 4.948115 10.949110 2.422060 8.982981 30 C 10.213374 5.202955 12.118632 2.791747 10.045118 31 C 11.475782 6.616690 13.395647 4.229678 11.164159 32 H 4.769700 4.230428 4.838904 5.697232 5.924830 33 H 3.245653 3.817511 6.102001 4.693285 3.888715 34 H 2.642699 4.445462 5.187963 5.972861 4.134719 35 H 6.321392 4.870234 5.693600 4.863809 6.510945 36 H 5.984396 5.798429 4.302185 6.375503 6.461835 37 H 6.875088 4.677669 5.930526 5.330729 7.535810 38 H 3.770803 5.622397 5.056711 5.623467 3.250875 39 H 4.680239 7.217217 3.372224 7.354256 4.237604 40 H 4.581645 8.524828 2.163075 9.987072 5.829763 41 H 5.641564 9.388889 2.141564 9.781126 5.299652 42 H 1.081186 6.862535 4.882243 8.274483 3.152496 43 H 7.558050 1.079927 9.796977 2.941678 8.488641 44 H 3.135929 8.551827 5.751154 8.775408 1.080509 45 H 9.163290 2.726796 11.317337 2.162019 9.695007 46 H 7.456033 4.031239 8.803521 2.146726 7.219872 47 H 10.969718 5.068009 13.169669 3.406306 11.139717 48 H 9.611444 5.890373 11.100877 3.406729 9.087351 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805475 6.152674 8.075685 7.531696 8.391815 33 H 5.793237 4.972808 6.892827 6.217157 7.073981 34 H 7.003599 6.440684 8.236070 7.761989 8.569123 35 H 6.184259 4.662800 7.124736 5.846184 6.978713 36 H 7.651254 6.349683 8.708972 7.585270 8.679094 37 H 6.461439 5.534534 7.555080 6.775298 7.690667 38 H 6.962291 5.267906 7.825209 6.357929 7.561307 39 H 8.745048 6.945654 9.631563 8.025276 9.311006 40 H 11.157980 10.231122 12.393774 11.563106 12.578303 41 H 11.162388 9.422327 12.094462 10.502110 11.793583 42 H 9.288444 8.601830 10.444504 9.837400 10.692783 43 H 2.915967 4.304301 4.246649 5.302454 5.276829 44 H 9.947430 8.449417 10.720944 9.342033 10.443081 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399644 3.328940 0.000000 34 H 9.947836 2.561953 1.782522 0.000000 35 H 8.227292 3.061646 4.270112 4.699879 0.000000 36 H 9.963685 2.502274 4.748162 4.521656 1.777465 37 H 9.003264 2.488042 4.909279 4.831444 1.774747 38 H 8.741826 4.038729 2.568321 3.507204 3.450934 39 H 10.467998 4.301454 4.513822 4.670690 3.444671 40 H 13.943343 4.520777 6.127508 4.696194 6.453132 41 H 12.943780 5.786146 6.577150 6.217227 5.484370 42 H 12.001880 4.678400 3.636346 2.534594 6.707236 43 H 6.618878 5.166485 4.632372 5.207300 5.932834 44 H 11.474025 6.864977 4.778354 5.186518 7.124873 45 H 4.587329 6.825732 5.997419 7.007434 6.639706 46 H 4.600625 5.592858 4.469492 5.940953 3.822373 47 H 2.674412 8.950998 7.787370 9.076031 8.139471 48 H 2.673186 8.068153 6.702969 8.301945 6.074518 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964133 4.801385 0.000000 39 H 3.096292 4.633125 2.389497 0.000000 40 H 4.974702 6.200468 5.988232 4.955803 0.000000 41 H 4.460777 6.230387 4.724363 2.501723 4.297704 42 H 6.205022 6.991423 4.582134 5.346068 4.212811 43 H 6.842651 5.654775 6.600738 8.272175 9.365797 44 H 7.148667 8.296917 3.767895 4.598408 6.605089 45 H 7.950969 6.661228 7.482201 9.248838 11.196937 46 H 5.533650 4.945215 4.346817 5.923832 9.469209 47 H 9.689234 8.460615 8.859397 10.691141 13.301581 48 H 7.840780 7.198994 6.450574 8.003927 11.903162 41 42 43 44 45 41 H 0.000000 42 H 6.127683 0.000000 43 H 10.431285 7.513834 0.000000 44 H 5.502428 4.168940 9.341222 0.000000 45 H 11.600559 9.311079 2.266841 10.393001 0.000000 46 H 8.400484 8.023948 4.774217 7.656235 4.295454 47 H 13.147580 11.272059 4.702536 11.668102 2.461192 48 H 10.446478 10.257191 6.322344 9.331927 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617341 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301077839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2490 1020. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2405 719. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000830 -0.000003210 -0.000001974 2 9 0.000000482 -0.000002413 -0.000000134 3 9 -0.000000329 0.000001276 0.000000664 4 8 -0.000000364 0.000001417 0.000000691 5 7 -0.000000014 -0.000001172 0.000003106 6 7 0.000000173 -0.000000244 -0.000001622 7 7 -0.000000218 0.000000169 0.000003969 8 7 -0.000000024 -0.000001225 0.000005278 9 7 -0.000000468 0.000002755 -0.000001176 10 6 -0.000000029 -0.000000008 0.000000300 11 6 0.000000147 -0.000000464 -0.000001556 12 6 0.000000188 -0.000001347 0.000001452 13 6 -0.000000152 0.000000361 0.000000338 14 6 -0.000000048 0.000001022 -0.000002756 15 6 0.000000332 -0.000001011 -0.000001645 16 6 0.000000231 -0.000000860 0.000000160 17 6 -0.000000410 0.000001931 0.000000759 18 6 0.000000187 -0.000001174 -0.000001675 19 6 0.000000132 -0.000000610 0.000000307 20 6 -0.000000497 0.000002265 0.000000781 21 6 0.000000233 -0.000002013 0.000003919 22 6 0.000000692 -0.000002716 -0.000001881 23 6 -0.000000249 0.000000975 0.000000543 24 6 0.000000113 -0.000000312 -0.000001616 25 6 -0.000000470 0.000000146 0.000005328 26 6 0.000000561 -0.000001115 -0.000001950 27 6 -0.000000194 0.000001356 -0.000001220 28 6 0.000000248 -0.000000248 -0.000002123 29 6 -0.000000160 0.000002099 -0.000000867 30 6 -0.000000186 0.000001259 -0.000001338 31 6 -0.000000577 0.000002033 -0.000001151 32 1 0.000000439 -0.000001439 -0.000001937 33 1 0.000000196 -0.000001423 0.000001600 34 1 0.000000477 -0.000002591 0.000001024 35 1 -0.000000266 0.000002005 -0.000002391 36 1 -0.000000133 0.000001479 -0.000002673 37 1 0.000000115 0.000000660 -0.000004012 38 1 -0.000000419 0.000001547 0.000001882 39 1 -0.000000659 0.000002891 0.000000842 40 1 0.000000317 -0.000001599 0.000000102 41 1 -0.000000796 0.000003475 0.000001024 42 1 0.000000433 -0.000003137 0.000003465 43 1 0.000000907 -0.000003720 -0.000002095 44 1 -0.000000580 0.000001021 0.000006218 45 1 0.000000611 -0.000002384 -0.000002435 46 1 -0.000000399 0.000001930 -0.000000759 47 1 0.000000286 -0.000000976 -0.000002242 48 1 -0.000000691 0.000003343 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000034 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -4.55D-12 DEPred=-5.78D-12 R= 7.87D-01 Trust test= 7.87D-01 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.27480256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 -0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04871 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-3.13350 D102 0.02102 -0.00000 0.00000 -0.00000 -0.00000 0.02102 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12064 -0.00000 0.00000 -0.00000 -0.00000 -3.12064 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00349 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13413 0.00000 0.00000 0.00000 0.00000 3.13413 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.660260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550210 2.613100 2 9 0 -3.555646 -0.925090 1.740143 3 9 0 -6.938558 -0.986885 -1.491905 4 8 0 -0.783422 0.307310 -1.221382 5 7 0 -2.204373 2.004691 0.784820 6 7 0 1.569348 -1.036723 0.238599 7 7 0 -1.995116 2.742749 -0.324889 8 7 0 -3.830447 3.466160 0.764900 9 7 0 8.697238 0.779520 -1.731527 10 6 0 -1.506738 -0.179282 -0.116395 11 6 0 -0.867489 -1.537576 0.291249 12 6 0 -1.388234 0.834162 1.047370 13 6 0 -2.976243 -0.397443 -0.489810 14 6 0 -0.783588 -2.491011 -0.903382 15 6 0 0.498885 -1.349170 0.899707 16 6 0 -3.934665 -0.764756 0.452933 17 6 0 -3.420146 -0.237104 -1.803066 18 6 0 2.669327 -0.932459 1.066495 19 6 0 -5.270032 -0.968952 0.152465 20 6 0 -4.751846 -0.432956 -2.158342 21 6 0 -3.307325 2.438445 1.413103 22 6 0 2.416519 -1.173433 2.389554 23 6 0 -5.651657 -0.795616 -1.169347 24 6 0 3.974138 -0.574154 0.479253 25 6 0 -2.994037 3.608059 -0.292344 26 6 0 5.158266 -0.666123 1.223064 27 6 0 4.034653 -0.132455 -0.848782 28 6 0 6.375576 -0.316820 0.660495 29 6 0 5.247503 0.217856 -1.422755 30 6 0 6.421317 0.127333 -0.666645 31 6 0 7.682008 0.488575 -1.256396 32 1 0 -1.519266 -1.969141 1.058026 33 1 0 -0.343987 1.144538 1.132579 34 1 0 -1.719511 0.407339 1.993892 35 1 0 -0.125527 -2.073236 -1.666003 36 1 0 -1.773739 -2.651084 -1.336044 37 1 0 -0.383463 -3.455157 -0.582724 38 1 0 -1.026871 1.242052 -1.341372 39 1 0 -2.694939 0.040150 -2.559025 40 1 0 -5.980309 -1.249822 0.919811 41 1 0 -5.093300 -0.309503 -3.178881 42 1 0 -3.675459 1.985327 2.323117 43 1 0 3.095854 -1.143138 3.228498 44 1 0 -3.115528 4.364858 -1.053919 45 1 0 5.135466 -1.024246 2.246471 46 1 0 3.117880 -0.065418 -1.422441 47 1 0 7.289702 -0.391193 1.238516 48 1 0 5.291226 0.561846 -2.450011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531015 4.239654 6.295540 0.000000 5 N 4.975592 3.364847 6.045288 2.987482 0.000000 6 N 2.561240 5.341597 8.682258 3.077905 4.877451 7 N 5.885728 4.489172 6.301565 2.864135 1.349064 8 N 7.045219 4.506628 5.880743 4.817469 2.186414 9 N 9.345180 12.848788 15.737081 9.506111 11.255140 10 C 3.802544 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351439 2.387200 3.818183 12 C 3.569838 2.876209 6.369476 2.406368 1.450914 13 C 4.990258 2.363643 4.129355 2.416679 2.826785 14 C 3.953193 4.138193 6.363365 2.816332 5.007993 15 C 1.744521 4.162379 7.820909 2.981150 4.309198 16 C 5.225500 1.351396 3.585403 3.725988 3.282361 17 C 6.219726 3.611926 3.610847 2.754461 3.633304 18 C 2.534988 6.261321 9.942828 4.323527 5.697293 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592814 21 C 5.820440 3.388508 5.775622 4.225202 1.341412 22 C 1.715252 6.012500 10.130054 5.046888 5.833377 23 C 7.480779 3.588196 1.340426 4.991879 4.852242 24 C 3.981018 7.642686 11.096970 5.128695 6.702075 25 C 7.009159 4.999585 6.173467 4.079813 2.086778 26 C 4.698377 8.733080 12.401899 6.498195 7.844345 27 C 4.972934 8.058750 11.025200 4.852430 6.794225 28 C 6.073655 10.008237 13.503628 7.428476 8.889342 29 C 6.290341 9.423677 12.245664 6.034950 7.974750 30 C 6.755904 10.316977 13.431635 7.228305 8.946159 31 C 8.189586 11.715911 14.696714 8.467443 10.208120 32 H 2.789341 2.387921 6.069242 3.304451 4.041702 33 H 3.266242 3.868753 7.410752 2.536767 2.078902 34 H 3.217804 2.282795 6.429082 3.350262 2.061184 35 H 4.400588 4.968479 6.901294 2.509485 5.192073 36 H 4.818523 3.951857 5.428556 3.121854 5.134175 37 H 3.891711 4.675435 7.063162 3.837187 5.915727 38 H 5.159545 4.537284 6.319720 0.973349 2.547316 39 H 6.419034 4.489471 4.494647 2.348309 3.909140 40 H 6.954453 2.580191 2.608400 5.832409 4.986759 41 H 8.326222 5.190388 2.590311 4.773605 5.423312 42 H 5.678122 2.970647 5.834060 4.872688 2.128573 43 H 2.451375 6.819472 11.090358 6.078982 6.631199 44 H 7.964954 5.998670 6.591551 4.682996 3.127547 45 H 4.424011 8.706413 12.639577 6.988010 8.073669 46 H 4.904944 7.434845 10.098805 3.924221 6.122395 47 H 6.774501 10.870063 14.500119 8.468432 9.802223 48 H 7.116500 9.901289 12.364634 6.202876 8.290353 6 7 8 9 10 6 N 0.000000 7 N 5.225642 0.000000 8 N 7.050584 2.253753 0.000000 9 N 7.614916 10.961721 13.053470 0.000000 10 C 3.213025 2.969891 4.411978 10.375407 0.000000 11 C 2.488333 4.469044 5.834452 10.047117 1.555562 12 C 3.591882 2.427778 3.601611 10.461453 1.547727 13 C 4.647759 3.294028 4.151071 11.798189 1.531822 14 C 2.992555 5.403212 6.895970 10.063213 2.546839 15 C 1.296371 4.946058 6.476781 8.869482 2.534487 16 C 5.514895 4.082824 4.243681 12.912073 2.561590 17 C 5.450031 3.618735 4.525147 12.160166 2.551339 18 C 1.380665 6.099192 7.854035 6.862617 4.405226 19 C 6.840259 4.972894 4.702946 14.201803 3.854640 20 C 6.787294 4.587615 4.959579 13.510371 3.842477 21 C 6.102310 2.198889 1.322884 12.519995 3.526184 22 C 2.315814 6.493628 7.949208 7.761750 4.760258 23 C 7.360935 5.157851 5.022036 14.446033 4.320756 24 C 2.460670 6.876080 8.793024 5.387732 5.527270 25 C 6.533022 1.321992 1.355537 12.114363 4.072710 26 C 3.739899 8.073874 9.903668 4.831544 6.815676 27 C 2.842152 6.700700 8.798511 4.832249 5.589776 28 C 4.878122 8.966629 10.885070 3.509109 7.921701 29 C 4.226451 7.748286 9.886683 3.508771 6.890868 30 C 5.071104 8.820065 10.876385 2.595985 7.953040 31 C 6.475041 9.979766 12.061852 1.158054 9.283248 32 H 3.328724 4.933640 5.913542 10.941376 2.140798 33 H 3.036108 2.721161 4.204821 9.491053 2.159728 34 H 3.997869 3.302551 3.914442 11.069142 2.200615 35 H 2.752176 5.337384 7.093703 9.272740 2.809998 36 H 4.032604 5.492257 6.787097 11.025734 2.769231 37 H 3.215100 6.409208 7.848721 10.085205 3.494362 38 H 3.798616 2.054952 4.152478 9.742918 1.936758 39 H 5.212533 3.575634 4.906669 11.446096 2.725145 40 H 7.583323 5.776821 5.185208 15.052515 4.715148 41 H 7.523224 5.201948 5.603913 13.908981 4.717967 42 H 6.402031 3.226326 2.155210 13.075845 3.916644 43 H 3.358726 7.324251 8.676900 7.724893 5.770717 44 H 7.266067 2.101914 2.151016 12.363463 4.910841 45 H 4.092542 8.464476 10.136390 5.635979 7.100420 46 H 2.469906 5.935752 8.095415 5.651433 4.806850 47 H 5.842858 9.923391 11.779694 3.488965 8.902699 48 H 4.861730 7.897042 10.098298 3.487767 7.225465 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507547 2.889630 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840421 4.494164 17 C 3.548724 3.660773 1.395492 3.583430 4.888812 18 C 3.671000 4.425508 5.880543 4.269909 2.216367 19 C 4.441281 4.372692 2.449614 4.853829 5.829523 20 C 4.723231 4.816229 2.436807 4.643015 6.145022 21 C 4.797926 2.527923 3.431174 6.002907 5.394149 22 C 3.914102 4.506445 6.162368 4.777041 2.434717 23 C 5.056887 5.074129 2.788933 5.161705 6.512801 24 C 4.940129 5.573252 7.019837 5.312436 3.585361 25 C 5.598244 3.473894 4.010405 6.515989 6.180260 26 C 6.159337 6.718511 8.317233 6.569445 4.720269 27 C 5.225422 5.825586 7.025080 5.364813 4.127865 28 C 7.354494 7.858192 9.422644 7.643719 5.971471 29 C 6.588815 7.107346 8.299337 6.631875 5.513509 30 C 7.537651 8.026615 9.413862 7.669578 6.301486 31 C 8.921569 9.364618 10.722453 8.981585 7.721616 32 H 1.094993 2.806385 2.643637 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642583 34 H 2.721696 1.089874 2.897555 4.203639 3.033784 35 H 2.160619 4.172503 3.509743 1.090490 2.738071 36 H 2.170086 4.239837 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685732 3.766535 3.750307 39 H 3.735351 3.917143 2.133605 3.577875 4.908518 40 H 5.159343 5.044444 3.426075 5.645396 6.479987 41 H 5.604235 5.735563 3.423560 5.339522 6.999166 42 H 4.942067 2.860788 3.752207 6.229833 5.529024 43 H 4.948849 5.364148 7.159067 5.825742 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037809 45 H 6.334183 6.888410 8.583702 6.863540 4.839135 46 H 4.581173 5.216730 6.174008 4.623243 3.728207 47 H 8.291639 8.766106 10.410417 8.612490 6.866419 48 H 7.060585 7.544602 8.550654 6.972472 6.151352 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634552 6.767538 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402348 4.185096 6.870480 4.129380 4.804873 22 C 6.652447 7.247167 1.368381 8.008086 8.521568 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911143 7.745838 1.475048 9.258366 9.116997 25 C 4.534504 4.153206 7.384879 5.130988 4.785565 26 C 9.126018 9.106627 2.508040 10.487482 10.473710 27 C 8.099648 7.516358 2.484434 9.395712 8.888634 28 C 10.322053 10.101072 3.778906 11.674911 11.479497 29 C 9.423160 8.687909 3.763853 10.700859 10.047469 30 C 10.454455 9.913559 4.266657 11.771169 11.286216 31 C 11.808460 11.139268 5.704572 13.109715 12.500538 32 H 2.766014 3.846966 4.314985 3.986058 4.811909 33 H 4.123140 4.470984 3.660375 5.449164 5.722575 34 H 2.941984 4.210030 4.681561 4.229803 5.209818 35 H 4.550993 3.774213 4.071747 5.567064 4.933127 36 H 3.380573 2.959066 5.335419 4.155634 3.803340 37 H 4.574044 4.589831 4.289924 5.531752 5.540672 38 H 3.962584 2.851110 4.918151 5.012435 4.165157 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656699 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335825 4.693588 7.095694 3.997770 5.204823 43 H 7.568033 8.282257 2.213723 8.915176 9.545093 44 H 5.408745 4.672479 8.125408 5.877651 5.188092 45 H 9.249399 9.498255 2.735436 10.614250 10.840247 46 H 7.331063 6.551346 2.673530 8.582177 7.912599 47 H 11.258024 11.134443 4.655151 12.619835 12.511566 48 H 9.762378 8.771822 4.633910 10.984371 10.096435 21 22 23 24 25 21 C 0.000000 22 C 6.838239 0.000000 23 C 4.756478 8.826323 0.000000 24 C 7.935208 2.536644 9.768462 0.000000 25 C 2.091578 7.702555 5.217703 8.163438 0.000000 26 C 9.018907 3.022456 11.072255 1.401382 9.328726 27 C 8.101253 3.766805 9.714276 1.400870 7.981451 28 C 10.095369 4.404267 12.175052 2.421977 10.203050 29 C 9.282144 4.948117 10.949111 2.422060 8.983000 30 C 10.213377 5.202956 12.118632 2.791747 10.045121 31 C 11.475786 6.616691 13.395647 4.229678 11.164162 32 H 4.769701 4.230428 4.838905 5.697232 5.924830 33 H 3.245652 3.817508 6.102001 4.693287 3.888715 34 H 2.642699 4.445461 5.187963 5.972863 4.134719 35 H 6.321392 4.870235 5.693601 4.863808 6.510944 36 H 5.984397 5.798430 4.302186 6.375502 6.461835 37 H 6.875088 4.677670 5.930527 5.330728 7.535810 38 H 3.770804 5.622394 5.056711 5.623466 3.250875 39 H 4.680239 7.217216 3.372224 7.354256 4.237602 40 H 4.581647 8.524828 2.163075 9.987073 5.829763 41 H 5.641564 9.388888 2.141564 9.781125 5.299650 42 H 1.081186 6.862533 4.882244 8.274485 3.152496 43 H 7.558048 1.079927 9.796977 2.941679 8.488638 44 H 3.135929 8.551825 5.751153 8.775409 1.080509 45 H 9.163267 2.726794 11.317336 2.162019 9.694981 46 H 7.456064 4.031242 8.803523 2.146726 7.219908 47 H 10.969700 5.068008 13.169667 3.406306 11.139697 48 H 9.611471 5.890376 11.100878 3.406729 9.087383 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791010 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805478 6.152671 8.075687 7.531693 8.391815 33 H 5.793226 4.972826 6.892820 6.217173 7.073985 34 H 7.003592 6.440697 8.236066 7.762001 8.569127 35 H 6.184266 4.662787 7.124741 5.846172 6.978710 36 H 7.651260 6.349672 8.708977 7.585260 8.679092 37 H 6.461450 5.534518 7.555088 6.775283 7.690664 38 H 6.962283 5.267917 7.825201 6.357938 7.561307 39 H 8.745046 6.945655 9.631561 8.025277 9.311005 40 H 11.157980 10.231124 12.393774 11.563108 12.578304 41 H 11.162388 9.422327 12.094461 10.502110 11.793582 42 H 9.288433 8.601847 10.444495 9.837416 10.692787 43 H 2.915965 4.304305 4.246648 5.302458 5.276831 44 H 9.947415 8.449437 10.720931 9.342053 10.443084 45 H 1.084498 3.404067 2.133927 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149150 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150572 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801039 0.000000 33 H 8.399648 3.328940 0.000000 34 H 9.947840 2.561953 1.782522 0.000000 35 H 8.227288 3.061646 4.270112 4.699879 0.000000 36 H 9.963682 2.502274 4.748162 4.521655 1.777465 37 H 9.003260 2.488042 4.909279 4.831444 1.774747 38 H 8.741826 4.038729 2.568321 3.507204 3.450934 39 H 10.467997 4.301455 4.513822 4.670689 3.444672 40 H 13.943343 4.520777 6.127508 4.696194 6.453132 41 H 12.943778 5.786147 6.577150 6.217226 5.484371 42 H 12.001884 4.678401 3.636345 2.534594 6.707237 43 H 6.618880 5.166485 4.632369 5.207299 5.932834 44 H 11.474029 6.864977 4.778354 5.186518 7.124872 45 H 4.587329 6.825737 5.997399 7.007420 6.639720 46 H 4.600625 5.592853 4.469524 5.940974 3.822348 47 H 2.674412 8.951001 7.787356 9.076021 8.139480 48 H 2.673186 8.068149 6.702993 8.301962 6.074500 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964133 4.801385 0.000000 39 H 3.096294 4.633126 2.389497 0.000000 40 H 4.974701 6.200468 5.988233 4.955803 0.000000 41 H 4.460778 6.230388 4.724363 2.501723 4.297704 42 H 6.205023 6.991424 4.582134 5.346068 4.212813 43 H 6.842651 5.654776 6.600736 8.272174 9.365797 44 H 7.148667 8.296917 3.767894 4.598406 6.605089 45 H 7.950982 6.661250 7.482187 9.248836 11.196936 46 H 5.533630 4.945185 4.346839 5.923835 9.469213 47 H 9.689243 8.460630 8.859385 10.691138 13.301580 48 H 7.840763 7.198970 6.450591 8.003929 11.903166 41 42 43 44 45 41 H 0.000000 42 H 6.127683 0.000000 43 H 10.431285 7.513832 0.000000 44 H 5.502427 4.168940 9.341219 0.000000 45 H 11.600559 9.311058 2.266833 10.392974 0.000000 46 H 8.400484 8.023977 4.774223 7.656273 4.295454 47 H 13.147578 11.272043 4.702533 11.668079 2.461192 48 H 10.446478 10.257216 6.322349 9.331960 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617341 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300468661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3048 1899. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000706 -0.000003151 -0.000001977 2 9 0.000000501 -0.000002406 -0.000000116 3 9 -0.000000266 0.000001281 0.000000676 4 8 -0.000000364 0.000001391 0.000000693 5 7 0.000000067 -0.000001101 0.000003084 6 7 0.000000200 -0.000000222 -0.000001523 7 7 -0.000000474 0.000000110 0.000003766 8 7 -0.000000285 -0.000001438 0.000005144 9 7 -0.000000403 0.000002755 -0.000001217 10 6 0.000000060 0.000000031 0.000000280 11 6 0.000000231 -0.000000501 -0.000001532 12 6 0.000000212 -0.000001425 0.000001477 13 6 -0.000000020 0.000000382 0.000000411 14 6 -0.000000040 0.000001038 -0.000002740 15 6 0.000000209 -0.000001099 -0.000001654 16 6 0.000000081 -0.000000900 0.000000240 17 6 -0.000000495 0.000001936 0.000000596 18 6 0.000000550 -0.000001091 -0.000001820 19 6 0.000000095 -0.000000595 0.000000215 20 6 -0.000000549 0.000002242 0.000000822 21 6 0.000000220 -0.000001925 0.000004111 22 6 0.000000719 -0.000002706 -0.000002005 23 6 -0.000000226 0.000000974 0.000000592 24 6 0.000000261 -0.000000290 -0.000001608 25 6 -0.000000034 0.000000328 0.000005459 26 6 0.000000035 -0.000001217 -0.000002097 27 6 -0.000000282 0.000001292 -0.000000800 28 6 0.000000195 -0.000000475 -0.000001717 29 6 -0.000000590 0.000002185 -0.000001052 30 6 -0.000000021 0.000001317 -0.000001489 31 6 -0.000000412 0.000002110 -0.000001201 32 1 0.000000428 -0.000001428 -0.000001940 33 1 0.000000190 -0.000001420 0.000001593 34 1 0.000000472 -0.000002591 0.000001045 35 1 -0.000000274 0.000001999 -0.000002392 36 1 -0.000000146 0.000001475 -0.000002678 37 1 0.000000110 0.000000668 -0.000004013 38 1 -0.000000445 0.000001541 0.000001897 39 1 -0.000000638 0.000002893 0.000000835 40 1 0.000000340 -0.000001589 0.000000093 41 1 -0.000000780 0.000003469 0.000001030 42 1 0.000000445 -0.000003136 0.000003466 43 1 0.000000916 -0.000003720 -0.000002078 44 1 -0.000000610 0.000001019 0.000006212 45 1 0.000000676 -0.000002420 -0.000002536 46 1 -0.000000326 0.000002012 -0.000000752 47 1 0.000000412 -0.000001040 -0.000002239 48 1 -0.000000653 0.000003437 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000092 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 1.14D-11 DEPred=-3.66D-12 R=-3.11D+00 Trust test=-3.11D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.23142620D-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: 0.12098 0.87902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 -0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 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 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.351567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758159 -1.550207 2.613102 2 9 0 -3.555646 -0.925085 1.740145 3 9 0 -6.938559 -0.986890 -1.491903 4 8 0 -0.783423 0.307306 -1.221384 5 7 0 -2.204373 2.004692 0.784815 6 7 0 1.569348 -1.036722 0.238601 7 7 0 -1.995117 2.742748 -0.324897 8 7 0 -3.830446 3.466163 0.764893 9 7 0 8.697237 0.779523 -1.731525 10 6 0 -1.506738 -0.179283 -0.116395 11 6 0 -0.867489 -1.537576 0.291252 12 6 0 -1.388234 0.834164 1.047367 13 6 0 -2.976244 -0.397445 -0.489810 14 6 0 -0.783588 -2.491014 -0.903377 15 6 0 0.498885 -1.349169 0.899710 16 6 0 -3.934665 -0.764754 0.452935 17 6 0 -3.420146 -0.237109 -1.803066 18 6 0 2.669327 -0.932459 1.066496 19 6 0 -5.270032 -0.968952 0.152468 20 6 0 -4.751846 -0.432962 -2.158342 21 6 0 -3.307324 2.438449 1.413099 22 6 0 2.416519 -1.173430 2.389556 23 6 0 -5.651657 -0.795620 -1.169345 24 6 0 3.974137 -0.574153 0.479254 25 6 0 -2.994037 3.608059 -0.292352 26 6 0 5.158268 -0.666145 1.223057 27 6 0 4.034650 -0.132431 -0.848774 28 6 0 6.375578 -0.316842 0.660488 29 6 0 5.247500 0.217881 -1.422746 30 6 0 6.421316 0.127335 -0.666643 31 6 0 7.682007 0.488578 -1.256394 32 1 0 -1.519267 -1.969139 1.058030 33 1 0 -0.343987 1.144540 1.132575 34 1 0 -1.719510 0.407344 1.993890 35 1 0 -0.125528 -2.073241 -1.665999 36 1 0 -1.773739 -2.651088 -1.336039 37 1 0 -0.383464 -3.455159 -0.582717 38 1 0 -1.026872 1.242049 -1.341376 39 1 0 -2.694939 0.040142 -2.559025 40 1 0 -5.980309 -1.249819 0.919814 41 1 0 -5.093300 -0.309513 -3.178881 42 1 0 -3.675456 1.985334 2.323114 43 1 0 3.095855 -1.143133 3.228499 44 1 0 -3.115527 4.364856 -1.053929 45 1 0 5.135471 -1.024288 2.246458 46 1 0 3.117874 -0.065377 -1.422427 47 1 0 7.289707 -0.391232 1.238503 48 1 0 5.291220 0.561888 -2.449996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741159 4.679107 0.000000 4 O 4.531016 4.239654 6.295540 0.000000 5 N 4.975595 3.364846 6.045289 2.987482 0.000000 6 N 2.561240 5.341598 8.682258 3.077905 4.877451 7 N 5.885731 4.489170 6.301564 2.864134 1.349064 8 N 7.045221 4.506627 5.880745 4.817470 2.186414 9 N 9.345180 12.848788 15.737082 9.506111 11.255137 10 C 3.802545 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351439 2.387200 3.818183 12 C 3.569840 2.876209 6.369476 2.406368 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826785 14 C 3.953192 4.138194 6.363365 2.816332 5.007993 15 C 1.744521 4.162380 7.820909 2.981151 4.309198 16 C 5.225501 1.351396 3.585403 3.725988 3.282360 17 C 6.219726 3.611926 3.610847 2.754461 3.633305 18 C 2.534988 6.261322 9.942828 4.323527 5.697293 19 C 6.536947 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592815 21 C 5.820441 3.388508 5.775625 4.225203 1.341412 22 C 1.715252 6.012501 10.130054 5.046889 5.833378 23 C 7.480779 3.588196 1.340426 4.991879 4.852242 24 C 3.981018 7.642686 11.096970 5.128695 6.702075 25 C 7.009161 4.999584 6.173469 4.079814 2.086778 26 C 4.698377 8.733083 12.401899 6.498199 7.844356 27 C 4.972933 8.058747 11.025199 4.852425 6.794212 28 C 6.073655 10.008239 13.503629 7.428479 8.889350 29 C 6.290340 9.423674 12.245663 6.034946 7.974737 30 C 6.755903 10.316977 13.431635 7.228305 8.946157 31 C 8.189586 11.715910 14.696715 8.467443 10.208117 32 H 2.789341 2.387922 6.069242 3.304451 4.041702 33 H 3.266244 3.868753 7.410752 2.536767 2.078902 34 H 3.217806 2.282795 6.429083 3.350262 2.061184 35 H 4.400587 4.968480 6.901294 2.509485 5.192073 36 H 4.818522 3.951858 5.428555 3.121853 5.134175 37 H 3.891709 4.675436 7.063161 3.837187 5.915727 38 H 5.159547 4.537283 6.319720 0.973349 2.547316 39 H 6.419034 4.489471 4.494647 2.348309 3.909141 40 H 6.954453 2.580191 2.608400 5.832409 4.986759 41 H 8.326222 5.190388 2.590311 4.773605 5.423313 42 H 5.678124 2.970648 5.834064 4.872689 2.128573 43 H 2.451376 6.819473 11.090359 6.078982 6.631200 44 H 7.964956 5.998669 6.591553 4.682997 3.127547 45 H 4.424011 8.706418 12.639577 6.988016 8.073687 46 H 4.904943 7.434839 10.098804 3.924210 6.122370 47 H 6.774501 10.870066 14.500120 8.468437 9.802237 48 H 7.116499 9.901284 12.364633 6.202869 8.290332 6 7 8 9 10 6 N 0.000000 7 N 5.225642 0.000000 8 N 7.050584 2.253753 0.000000 9 N 7.614916 10.961719 13.053466 0.000000 10 C 3.213025 2.969890 4.411979 10.375407 0.000000 11 C 2.488333 4.469043 5.834453 10.047117 1.555562 12 C 3.591881 2.427778 3.601611 10.461451 1.547727 13 C 4.647759 3.294027 4.151072 11.798189 1.531822 14 C 2.992555 5.403212 6.895971 10.063215 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534487 16 C 5.514895 4.082822 4.243682 12.912072 2.561590 17 C 5.450031 3.618734 4.525150 12.160166 2.551339 18 C 1.380665 6.099193 7.854036 6.862617 4.405226 19 C 6.840259 4.972893 4.702948 14.201803 3.854640 20 C 6.787294 4.587615 4.959582 13.510372 3.842477 21 C 6.102310 2.198889 1.322884 12.519991 3.526185 22 C 2.315814 6.493630 7.949209 7.761750 4.760259 23 C 7.360934 5.157850 5.022039 14.446034 4.320756 24 C 2.460670 6.876081 8.793023 5.387732 5.527270 25 C 6.533022 1.321992 1.355537 12.114360 4.072711 26 C 3.739897 8.073886 9.903679 4.831544 6.815679 27 C 2.842154 6.700686 8.798496 4.832249 5.589772 28 C 4.878121 8.966639 10.885079 3.509109 7.921703 29 C 4.226453 7.748272 9.886667 3.508771 6.890865 30 C 5.071104 8.820064 10.876382 2.595985 7.953039 31 C 6.475041 9.979765 12.061848 1.158054 9.283247 32 H 3.328724 4.933640 5.913543 10.941376 2.140798 33 H 3.036108 2.721162 4.204820 9.491051 2.159728 34 H 3.997869 3.302551 3.914442 11.069140 2.200615 35 H 2.752176 5.337383 7.093704 9.272741 2.809998 36 H 4.032604 5.492256 6.787099 11.025735 2.769231 37 H 3.215101 6.409208 7.848722 10.085208 3.494362 38 H 3.798616 2.054951 4.152478 9.742918 1.936758 39 H 5.212532 3.575634 4.906672 11.446096 2.725144 40 H 7.583323 5.776820 5.185209 15.052515 4.715148 41 H 7.523224 5.201947 5.603916 13.908981 4.717967 42 H 6.402030 3.226326 2.155210 13.075841 3.916645 43 H 3.358726 7.324253 8.676900 7.724891 5.770718 44 H 7.266067 2.101914 2.151016 12.363460 4.910842 45 H 4.092539 8.464497 10.136411 5.635980 7.100425 46 H 2.469910 5.935723 8.095387 5.651433 4.806842 47 H 5.842857 9.923407 11.779711 3.488965 8.902703 48 H 4.861733 7.897019 10.098273 3.487767 7.225460 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507547 2.889631 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840422 4.494164 17 C 3.548723 3.660773 1.395492 3.583429 4.888811 18 C 3.671000 4.425508 5.880543 4.269908 2.216367 19 C 4.441281 4.372692 2.449614 4.853830 5.829523 20 C 4.723231 4.816229 2.436807 4.643015 6.145022 21 C 4.797927 2.527923 3.431176 6.002908 5.394149 22 C 3.914102 4.506446 6.162369 4.777041 2.434717 23 C 5.056887 5.074129 2.788933 5.161705 6.512801 24 C 4.940129 5.573252 7.019837 5.312436 3.585361 25 C 5.598245 3.473894 4.010407 6.515989 6.180260 26 C 6.159335 6.718518 8.317235 6.569439 4.720268 27 C 5.225424 5.825575 7.025078 5.364822 4.127866 28 C 7.354492 7.858198 9.422646 7.643714 5.971470 29 C 6.588817 7.107336 8.299334 6.631883 5.513510 30 C 7.537651 8.026613 9.413862 7.669579 6.301486 31 C 8.921570 9.364615 10.722453 8.981587 7.721616 32 H 1.094993 2.806385 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642583 34 H 2.721696 1.089874 2.897556 4.203640 3.033784 35 H 2.160619 4.172503 3.509743 1.090490 2.738070 36 H 2.170086 4.239837 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766535 3.750308 39 H 3.735351 3.917144 2.133605 3.577874 4.908517 40 H 5.159343 5.044444 3.426075 5.645397 6.479987 41 H 5.604234 5.735563 3.423560 5.339521 6.999166 42 H 4.942068 2.860788 3.752209 6.229834 5.529025 43 H 4.948849 5.364149 7.159068 5.825742 3.494276 44 H 6.457699 4.456991 4.797617 7.243173 7.037809 45 H 6.334179 6.888424 8.583705 6.863527 4.839133 46 H 4.581177 5.216710 6.174003 4.623260 3.728209 47 H 8.291637 8.766116 10.410420 8.612482 6.866418 48 H 7.060588 7.544587 8.550650 6.972485 6.151353 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634553 6.767538 0.000000 19 C 1.383902 2.789585 7.991884 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402350 4.185099 6.870480 4.129382 4.804876 22 C 6.652447 7.247167 1.368381 8.008086 8.521568 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911143 7.745838 1.475048 9.258366 9.116997 25 C 4.534504 4.153208 7.384880 5.130989 4.785568 26 C 9.126020 9.106629 2.508040 10.487483 10.473710 27 C 8.099645 7.516356 2.484434 9.395710 8.888633 28 C 10.322055 10.101073 3.778906 11.674913 11.479498 29 C 9.423158 8.687908 3.763852 10.700857 10.047468 30 C 10.454455 9.913559 4.266657 11.771169 11.286216 31 C 11.808460 11.139268 5.704571 13.109715 12.500539 32 H 2.766014 3.846965 4.314985 3.986059 4.811908 33 H 4.123140 4.470984 3.660376 5.449164 5.722576 34 H 2.941984 4.210031 4.681562 4.229803 5.209818 35 H 4.550994 3.774212 4.071747 5.567064 4.933127 36 H 3.380574 2.959065 5.335418 4.155635 3.803339 37 H 4.574044 4.589830 4.289924 5.531752 5.540671 38 H 3.962584 2.851109 4.918152 5.012435 4.165156 39 H 3.355098 1.083637 6.547190 3.873186 2.148312 40 H 2.153584 3.872220 8.656699 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335828 4.693591 7.095694 3.997773 5.204827 43 H 7.568034 8.282258 2.213723 8.915177 9.545093 44 H 5.408745 4.672481 8.125409 5.877651 5.188094 45 H 9.249402 9.498256 2.735436 10.614252 10.840247 46 H 7.331058 6.551342 2.673530 8.582174 7.912597 47 H 11.258027 11.134445 4.655151 12.619837 12.511567 48 H 9.762374 8.771820 4.633910 10.984368 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838239 0.000000 23 C 4.756481 8.826323 0.000000 24 C 7.935207 2.536644 9.768462 0.000000 25 C 2.091578 7.702557 5.217705 8.163438 0.000000 26 C 9.018917 3.022457 11.072255 1.401382 9.328738 27 C 8.101239 3.766803 9.714274 1.400870 7.981435 28 C 10.095377 4.404267 12.175053 2.421977 10.203060 29 C 9.282130 4.948115 10.949110 2.422060 8.982985 30 C 10.213374 5.202956 12.118632 2.791747 10.045119 31 C 11.475783 6.616690 13.395647 4.229677 11.164159 32 H 4.769702 4.230428 4.838905 5.697232 5.924830 33 H 3.245652 3.817510 6.102001 4.693286 3.888715 34 H 2.642699 4.445462 5.187963 5.972862 4.134719 35 H 6.321393 4.870234 5.693600 4.863808 6.510945 36 H 5.984398 5.798430 4.302185 6.375502 6.461836 37 H 6.875089 4.677670 5.930526 5.330728 7.535811 38 H 3.770804 5.622396 5.056710 5.623467 3.250875 39 H 4.680242 7.217216 3.372224 7.354256 4.237605 40 H 4.581648 8.524829 2.163075 9.987073 5.829763 41 H 5.641567 9.388888 2.141564 9.781125 5.299653 42 H 1.081186 6.862533 4.882248 8.274483 3.152496 43 H 7.558049 1.079927 9.796977 2.941678 8.488639 44 H 3.135929 8.551826 5.751155 8.775409 1.080509 45 H 9.163286 2.726796 11.317337 2.162019 9.695003 46 H 7.456039 4.031240 8.803521 2.146726 7.219879 47 H 10.969715 5.068009 13.169669 3.406306 11.139714 48 H 9.611448 5.890374 11.100877 3.406729 9.087357 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805476 6.152673 8.075686 7.531695 8.391815 33 H 5.793236 4.972812 6.892827 6.217161 7.073982 34 H 7.003599 6.440687 8.236071 7.761992 8.569125 35 H 6.184259 4.662797 7.124736 5.846181 6.978711 36 H 7.651254 6.349680 8.708972 7.585268 8.679093 37 H 6.461441 5.534531 7.555081 6.775295 7.690666 38 H 6.962290 5.267908 7.825207 6.357931 7.561307 39 H 8.745047 6.945654 9.631562 8.025276 9.311005 40 H 11.157981 10.231122 12.393775 11.563106 12.578304 41 H 11.162388 9.422326 12.094461 10.502109 11.793582 42 H 9.288442 8.601833 10.444502 9.837403 10.692784 43 H 2.915967 4.304301 4.246649 5.302454 5.276829 44 H 9.947428 8.449421 10.720942 9.342037 10.443082 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149150 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399646 3.328940 0.000000 34 H 9.947838 2.561953 1.782522 0.000000 35 H 8.227290 3.061646 4.270112 4.699879 0.000000 36 H 9.963683 2.502274 4.748162 4.521656 1.777465 37 H 9.003262 2.488042 4.909279 4.831444 1.774747 38 H 8.741826 4.038729 2.568322 3.507204 3.450934 39 H 10.467997 4.301454 4.513822 4.670689 3.444671 40 H 13.943343 4.520778 6.127508 4.696194 6.453133 41 H 12.943778 5.786147 6.577150 6.217227 5.484370 42 H 12.001880 4.678403 3.636344 2.534594 6.707238 43 H 6.618878 5.166485 4.632370 5.207300 5.932834 44 H 11.474026 6.864977 4.778354 5.186518 7.124873 45 H 4.587329 6.825733 5.997417 7.007433 6.639708 46 H 4.600625 5.592857 4.469499 5.940957 3.822368 47 H 2.674412 8.950999 7.787368 9.076030 8.139471 48 H 2.673186 8.068152 6.702974 8.301949 6.074514 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964133 4.801385 0.000000 39 H 3.096292 4.633124 2.389497 0.000000 40 H 4.974702 6.200468 5.988232 4.955803 0.000000 41 H 4.460777 6.230387 4.724363 2.501723 4.297704 42 H 6.205025 6.991426 4.582135 5.346071 4.212816 43 H 6.842651 5.654776 6.600737 8.272174 9.365798 44 H 7.148667 8.296918 3.767895 4.598409 6.605089 45 H 7.950971 6.661231 7.482199 9.248837 11.196938 46 H 5.533646 4.945210 4.346821 5.923831 9.469210 47 H 9.689235 8.460617 8.859395 10.691139 13.301582 48 H 7.840776 7.198989 6.450577 8.003927 11.903163 41 42 43 44 45 41 H 0.000000 42 H 6.127688 0.000000 43 H 10.431285 7.513832 0.000000 44 H 5.502429 4.168940 9.341220 0.000000 45 H 11.600559 9.311075 2.266840 10.392997 0.000000 46 H 8.400483 8.023953 4.774218 7.656242 4.295454 47 H 13.147579 11.272056 4.702535 11.668098 2.461192 48 H 10.446477 10.257196 6.322344 9.331933 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617341 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300039312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000797 -0.000003074 -0.000001977 2 9 0.000000503 -0.000002416 -0.000000132 3 9 -0.000000317 0.000001276 0.000000662 4 8 -0.000000339 0.000001405 0.000000690 5 7 0.000000007 -0.000001140 0.000003145 6 7 0.000000088 -0.000000183 -0.000001619 7 7 -0.000000270 0.000000213 0.000003946 8 7 -0.000000087 -0.000001291 0.000005303 9 7 -0.000000487 0.000002746 -0.000001165 10 6 -0.000000034 0.000000007 0.000000274 11 6 0.000000191 -0.000000465 -0.000001555 12 6 0.000000203 -0.000001417 0.000001464 13 6 -0.000000105 0.000000354 0.000000388 14 6 -0.000000046 0.000001032 -0.000002742 15 6 0.000000326 -0.000001134 -0.000001662 16 6 0.000000189 -0.000000866 0.000000166 17 6 -0.000000425 0.000001930 0.000000712 18 6 0.000000354 -0.000001109 -0.000001677 19 6 0.000000117 -0.000000612 0.000000272 20 6 -0.000000517 0.000002265 0.000000778 21 6 0.000000188 -0.000002005 0.000003932 22 6 0.000000671 -0.000002810 -0.000001899 23 6 -0.000000237 0.000000972 0.000000591 24 6 0.000000188 -0.000000290 -0.000001614 25 6 -0.000000342 0.000000163 0.000005287 26 6 0.000000375 -0.000001133 -0.000001973 27 6 -0.000000219 0.000001318 -0.000001113 28 6 0.000000200 -0.000000315 -0.000001940 29 6 -0.000000331 0.000002097 -0.000000964 30 6 -0.000000134 0.000001288 -0.000001403 31 6 -0.000000433 0.000002074 -0.000001219 32 1 0.000000423 -0.000001428 -0.000001924 33 1 0.000000200 -0.000001426 0.000001593 34 1 0.000000479 -0.000002589 0.000001038 35 1 -0.000000273 0.000001998 -0.000002394 36 1 -0.000000135 0.000001474 -0.000002675 37 1 0.000000113 0.000000663 -0.000004015 38 1 -0.000000429 0.000001539 0.000001885 39 1 -0.000000663 0.000002900 0.000000835 40 1 0.000000326 -0.000001599 0.000000098 41 1 -0.000000791 0.000003478 0.000001022 42 1 0.000000445 -0.000003133 0.000003449 43 1 0.000000908 -0.000003732 -0.000002093 44 1 -0.000000594 0.000001032 0.000006222 45 1 0.000000631 -0.000002359 -0.000002463 46 1 -0.000000372 0.000001928 -0.000000767 47 1 0.000000335 -0.000000969 -0.000002215 48 1 -0.000000678 0.000003342 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000028 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -4.64D-11 DEPred=-3.35D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.98293733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79342 0.20658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 0.00000 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1.89553 A36 1.98878 0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 -0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 -0.00000 0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 -0.00000 0.00000 0.00000 2.06685 A52 2.12463 0.00000 -0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 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2.10575 A73 2.07700 -0.00000 -0.00000 -0.00000 -0.00000 2.07700 A74 2.10043 0.00000 -0.00000 -0.00000 -0.00000 2.10043 A75 2.08681 0.00000 0.00000 0.00000 0.00000 2.08681 A76 2.10246 -0.00000 -0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08714 0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 -0.00000 -0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 -0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 A85 3.14162 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00622 0.00000 -0.00000 -0.00000 -0.00000 0.00621 D2 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D3 -0.00612 -0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12664 0.00000 0.00000 0.00000 0.00000 3.12664 D5 -2.90048 0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30043 -0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02896 0.00000 -0.00000 -0.00000 -0.00000 3.02896 D9 0.01399 0.00000 -0.00000 0.00000 0.00000 0.01399 D10 -1.01983 -0.00000 -0.00000 -0.00000 -0.00000 -1.01983 D11 1.05757 -0.00000 -0.00000 -0.00000 -0.00000 1.05757 D12 3.12688 -0.00000 -0.00000 -0.00000 -0.00000 3.12688 D13 1.96657 -0.00000 -0.00000 -0.00000 -0.00000 1.96656 D14 -2.23921 0.00000 -0.00000 -0.00000 -0.00000 -2.23922 D15 -0.16990 -0.00000 -0.00000 -0.00000 -0.00000 -0.16991 D16 -0.01981 0.00000 -0.00000 -0.00000 -0.00000 -0.01981 D17 3.12901 -0.00000 0.00000 -0.00000 -0.00000 3.12901 D18 -3.01908 -0.00000 0.00000 0.00000 0.00000 -3.01908 D19 0.12973 -0.00000 0.00000 0.00000 0.00000 0.12973 D20 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14041 -0.00000 -0.00000 0.00000 0.00000 3.14041 D22 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13490 -0.00000 -0.00000 -0.00000 -0.00000 -3.13490 D24 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D25 3.13233 -0.00000 -0.00000 -0.00000 -0.00000 3.13233 D26 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D27 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92925 -0.00000 -0.00000 -0.00000 -0.00000 -0.92925 D31 1.22418 -0.00000 -0.00000 -0.00000 -0.00000 1.22418 D32 -3.00951 -0.00000 -0.00000 -0.00000 -0.00000 -3.00951 D33 -2.99534 -0.00000 -0.00000 -0.00000 -0.00000 -2.99534 D34 -0.84191 -0.00000 -0.00000 -0.00000 -0.00000 -0.84191 D35 1.20759 -0.00000 -0.00000 -0.00000 -0.00000 1.20759 D36 1.16469 0.00000 -0.00000 -0.00000 -0.00000 1.16469 D37 -2.96506 0.00000 -0.00000 -0.00000 -0.00000 -2.96506 D38 -0.91557 -0.00000 -0.00000 -0.00000 -0.00000 -0.91557 D39 1.29046 0.00000 0.00000 0.00000 0.00000 1.29046 D40 -0.78996 -0.00000 0.00000 0.00000 0.00000 -0.78996 D41 -2.90126 0.00000 0.00000 0.00000 0.00000 -2.90126 D42 -2.94496 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D78 -0.00403 0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D82 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 0.00000 0.00000 0.00000 0.00000 -0.00699 D85 0.00515 0.00000 -0.00000 -0.00000 -0.00000 0.00515 D86 -3.12668 -0.00000 -0.00000 -0.00000 -0.00000 -3.12668 D87 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95738 -0.00000 -0.00000 0.00000 -0.00000 -2.95739 D90 0.18428 -0.00000 -0.00000 0.00000 -0.00000 0.18427 D91 0.19233 -0.00000 -0.00000 0.00000 -0.00000 0.19233 D92 -2.94920 -0.00000 -0.00000 0.00000 -0.00000 -2.94920 D93 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 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0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13413 0.00000 0.00000 -0.00000 0.00000 3.13413 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.833890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550199 2.613103 2 9 0 -3.555647 -0.925089 1.740143 3 9 0 -6.938556 -0.986891 -1.491907 4 8 0 -0.783422 0.307310 -1.221380 5 7 0 -2.204377 2.004692 0.784819 6 7 0 1.569349 -1.036721 0.238601 7 7 0 -1.995119 2.742750 -0.324891 8 7 0 -3.830453 3.466158 0.764894 9 7 0 8.697240 0.779513 -1.731529 10 6 0 -1.506738 -0.179281 -0.116393 11 6 0 -0.867489 -1.537573 0.291253 12 6 0 -1.388236 0.834165 1.047370 13 6 0 -2.976243 -0.397444 -0.489810 14 6 0 -0.783587 -2.491011 -0.903377 15 6 0 0.498886 -1.349166 0.899710 16 6 0 -3.934665 -0.764756 0.452933 17 6 0 -3.420145 -0.237106 -1.803066 18 6 0 2.669328 -0.932456 1.066496 19 6 0 -5.270032 -0.968955 0.152464 20 6 0 -4.751844 -0.432959 -2.158343 21 6 0 -3.307331 2.438444 1.413100 22 6 0 2.416520 -1.173425 2.389556 23 6 0 -5.651655 -0.795620 -1.169348 24 6 0 3.974139 -0.574153 0.479253 25 6 0 -2.994041 3.608059 -0.292348 26 6 0 5.158269 -0.666140 1.223058 27 6 0 4.034652 -0.132437 -0.848777 28 6 0 6.375579 -0.316840 0.660488 29 6 0 5.247502 0.217872 -1.422750 30 6 0 6.421318 0.127330 -0.666646 31 6 0 7.682010 0.488570 -1.256398 32 1 0 -1.519265 -1.969138 1.058030 33 1 0 -0.343990 1.144542 1.132580 34 1 0 -1.719513 0.407343 1.993893 35 1 0 -0.125528 -2.073236 -1.665999 36 1 0 -1.773738 -2.651086 -1.336038 37 1 0 -0.383460 -3.455156 -0.582718 38 1 0 -1.026872 1.242053 -1.341372 39 1 0 -2.694937 0.040147 -2.559025 40 1 0 -5.980309 -1.249824 0.919810 41 1 0 -5.093298 -0.309508 -3.178883 42 1 0 -3.675465 1.985327 2.323113 43 1 0 3.095855 -1.143127 3.228500 44 1 0 -3.115531 4.364857 -1.053923 45 1 0 5.135471 -1.024278 2.246460 46 1 0 3.117876 -0.065387 -1.422431 47 1 0 7.289708 -0.391227 1.238504 48 1 0 5.291223 0.561874 -2.450002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741159 4.679107 0.000000 4 O 4.531013 4.239654 6.295540 0.000000 5 N 4.975590 3.364847 6.045288 2.987482 0.000000 6 N 2.561240 5.341599 8.682257 3.077904 4.877453 7 N 5.885726 4.489172 6.301565 2.864135 1.349064 8 N 7.045217 4.506626 5.880740 4.817469 2.186414 9 N 9.345180 12.848791 15.737081 9.506112 11.255146 10 C 3.802542 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114581 6.351439 2.387200 3.818183 12 C 3.569836 2.876209 6.369476 2.406368 1.450914 13 C 4.990258 2.363643 4.129355 2.416679 2.826785 14 C 3.953194 4.138192 6.363363 2.816332 5.007993 15 C 1.744521 4.162380 7.820909 2.981150 4.309199 16 C 5.225500 1.351396 3.585403 3.725988 3.282360 17 C 6.219726 3.611926 3.610847 2.754461 3.633304 18 C 2.534988 6.261323 9.942828 4.323526 5.697295 19 C 6.536947 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592814 21 C 5.820438 3.388507 5.775620 4.225202 1.341412 22 C 1.715252 6.012502 10.130054 5.046887 5.833378 23 C 7.480779 3.588196 1.340426 4.991880 4.852242 24 C 3.981018 7.642688 11.096970 5.128695 6.702079 25 C 7.009157 4.999585 6.173468 4.079813 2.086778 26 C 4.698377 8.733085 12.401899 6.498198 7.844358 27 C 4.972933 8.058750 11.025199 4.852427 6.794221 28 C 6.073655 10.008241 13.503629 7.428478 8.889354 29 C 6.290340 9.423677 12.245663 6.034948 7.974747 30 C 6.755903 10.316979 13.431634 7.228306 8.946164 31 C 8.189586 11.715913 14.696714 8.467444 10.208125 32 H 2.789341 2.387921 6.069243 3.304451 4.041701 33 H 3.266238 3.868753 7.410752 2.536767 2.078902 34 H 3.217802 2.282795 6.429083 3.350262 2.061184 35 H 4.400589 4.968477 6.901291 2.509485 5.192073 36 H 4.818523 3.951855 5.428553 3.121856 5.134175 37 H 3.891713 4.675435 7.063161 3.837188 5.915727 38 H 5.159542 4.537284 6.319720 0.973349 2.547317 39 H 6.419033 4.489471 4.494647 2.348310 3.909140 40 H 6.954454 2.580191 2.608400 5.832409 4.986759 41 H 8.326221 5.190388 2.590311 4.773606 5.423312 42 H 5.678121 2.970645 5.834057 4.872687 2.128573 43 H 2.451376 6.819474 11.090359 6.078980 6.631199 44 H 7.964951 5.998670 6.591552 4.682997 3.127547 45 H 4.424011 8.706419 12.639577 6.988014 8.073686 46 H 4.904943 7.434842 10.098804 3.924213 6.122381 47 H 6.774501 10.870068 14.500120 8.468436 9.802239 48 H 7.116499 9.901288 12.364632 6.202873 8.290344 6 7 8 9 10 6 N 0.000000 7 N 5.225644 0.000000 8 N 7.050586 2.253753 0.000000 9 N 7.614916 10.961727 13.053478 0.000000 10 C 3.213026 2.969891 4.411977 10.375409 0.000000 11 C 2.488333 4.469044 5.834451 10.047117 1.555562 12 C 3.591884 2.427778 3.601611 10.461458 1.547728 13 C 4.647759 3.294028 4.151069 11.798190 1.531822 14 C 2.992554 5.403213 6.895969 10.063212 2.546839 15 C 1.296371 4.946058 6.476781 8.869482 2.534487 16 C 5.514895 4.082824 4.243679 12.912074 2.561590 17 C 5.450031 3.618735 4.525145 12.160166 2.551339 18 C 1.380665 6.099194 7.854039 6.862617 4.405227 19 C 6.840259 4.972894 4.702944 14.201804 3.854640 20 C 6.787294 4.587615 4.959576 13.510371 3.842477 21 C 6.102313 2.198889 1.322884 12.520002 3.526183 22 C 2.315814 6.493628 7.949209 7.761750 4.760258 23 C 7.360934 5.157852 5.022034 14.446034 4.320756 24 C 2.460670 6.876084 8.793029 5.387732 5.527271 25 C 6.533025 1.321992 1.355537 12.114370 4.072710 26 C 3.739897 8.073886 9.903683 4.831544 6.815679 27 C 2.842154 6.700694 8.798506 4.832249 5.589775 28 C 4.878121 8.966641 10.885085 3.509109 7.921704 29 C 4.226452 7.748281 9.886679 3.508771 6.890868 30 C 5.071104 8.820070 10.876392 2.595985 7.953041 31 C 6.475041 9.979772 12.061859 1.158054 9.283249 32 H 3.328724 4.933640 5.913541 10.941376 2.140798 33 H 3.036111 2.721161 4.204821 9.491059 2.159728 34 H 3.997872 3.302551 3.914442 11.069147 2.200615 35 H 2.752176 5.337384 7.093702 9.272740 2.809998 36 H 4.032603 5.492258 6.787096 11.025733 2.769231 37 H 3.215098 6.409209 7.848719 10.085202 3.494362 38 H 3.798616 2.054952 4.152477 9.742921 1.936758 39 H 5.212532 3.575634 4.906667 11.446095 2.725145 40 H 7.583323 5.776822 5.185206 15.052516 4.715148 41 H 7.523223 5.201948 5.603910 13.908980 4.717967 42 H 6.402033 3.226326 2.155210 13.075853 3.916643 43 H 3.358726 7.324250 8.676901 7.724891 5.770717 44 H 7.266069 2.101914 2.151016 12.363470 4.910842 45 H 4.092539 8.464494 10.136412 5.635979 7.100425 46 H 2.469910 5.935735 8.095399 5.651433 4.806845 47 H 5.842857 9.923408 11.779716 3.488965 8.902703 48 H 4.861732 7.897031 10.098287 3.487767 7.225463 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059706 0.000000 15 C 1.507547 2.889631 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840420 4.494165 17 C 3.548724 3.660773 1.395492 3.583429 4.888811 18 C 3.671000 4.425510 5.880544 4.269908 2.216367 19 C 4.441281 4.372692 2.449614 4.853828 5.829524 20 C 4.723231 4.816229 2.436807 4.643014 6.145022 21 C 4.797925 2.527923 3.431172 6.002906 5.394149 22 C 3.914102 4.506445 6.162368 4.777041 2.434717 23 C 5.056887 5.074129 2.788933 5.161703 6.512801 24 C 4.940129 5.573256 7.019837 5.312435 3.585361 25 C 5.598245 3.473894 4.010406 6.515989 6.180260 26 C 6.159335 6.718520 8.317235 6.569439 4.720268 27 C 5.225424 5.825582 7.025079 5.364818 4.127866 28 C 7.354492 7.858201 9.422646 7.643714 5.971470 29 C 6.588817 7.107344 8.299336 6.631880 5.513510 30 C 7.537651 8.026619 9.413863 7.669577 6.301486 31 C 8.921569 9.364622 10.722454 8.981584 7.721616 32 H 1.094993 2.806384 2.643637 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189942 2.642584 34 H 2.721696 1.089874 2.897556 4.203639 3.033785 35 H 2.160619 4.172504 3.509741 1.090490 2.738071 36 H 2.170086 4.239837 2.690915 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766535 3.750307 39 H 3.735351 3.917144 2.133605 3.577875 4.908517 40 H 5.159343 5.044444 3.426075 5.645394 6.479987 41 H 5.604234 5.735563 3.423560 5.339521 6.999166 42 H 4.942065 2.860788 3.752204 6.229831 5.529025 43 H 4.948849 5.364148 7.159067 5.825742 3.494276 44 H 6.457699 4.456991 4.797617 7.243173 7.037809 45 H 6.334179 6.888423 8.583705 6.863529 4.839133 46 H 4.581177 5.216719 6.174005 4.623255 3.728209 47 H 8.291637 8.766118 10.410420 8.612482 6.866418 48 H 7.060587 7.544596 8.550652 6.972480 6.151353 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634553 6.767538 0.000000 19 C 1.383902 2.789585 7.991884 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402346 4.185095 6.870484 4.129378 4.804871 22 C 6.652448 7.247167 1.368381 8.008087 8.521568 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911144 7.745838 1.475048 9.258366 9.116997 25 C 4.534504 4.153206 7.384882 5.130988 4.785566 26 C 9.126021 9.106628 2.508040 10.487484 10.473710 27 C 8.099647 7.516356 2.484434 9.395711 8.888633 28 C 10.322056 10.101072 3.778906 11.674913 11.479497 29 C 9.423159 8.687908 3.763852 10.700859 10.047468 30 C 10.454457 9.913559 4.266657 11.771170 11.286215 31 C 11.808462 11.139268 5.704571 13.109716 12.500538 32 H 2.766014 3.846966 4.314985 3.986059 4.811909 33 H 4.123140 4.470984 3.660379 5.449164 5.722575 34 H 2.941984 4.210030 4.681564 4.229803 5.209818 35 H 4.550991 3.774210 4.071747 5.567061 4.933124 36 H 3.380571 2.959066 5.335418 4.155632 3.803339 37 H 4.574044 4.589830 4.289922 5.531751 5.540672 38 H 3.962584 2.851109 4.918151 5.012435 4.165156 39 H 3.355098 1.083637 6.547190 3.873186 2.148312 40 H 2.153584 3.872220 8.656700 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335823 4.693585 7.095698 3.997766 5.204820 43 H 7.568034 8.282257 2.213723 8.915178 9.545093 44 H 5.408746 4.672480 8.125410 5.877652 5.188093 45 H 9.249402 9.498255 2.735436 10.614253 10.840247 46 H 7.331060 6.551342 2.673530 8.582175 7.912596 47 H 11.258028 11.134444 4.655151 12.619838 12.511566 48 H 9.762376 8.771820 4.633910 10.984370 10.096434 21 22 23 24 25 21 C 0.000000 22 C 6.838240 0.000000 23 C 4.756476 8.826323 0.000000 24 C 7.935213 2.536644 9.768462 0.000000 25 C 2.091578 7.702556 5.217704 8.163442 0.000000 26 C 9.018921 3.022457 11.072255 1.401382 9.328740 27 C 8.101248 3.766803 9.714274 1.400870 7.981444 28 C 10.095383 4.404267 12.175053 2.421977 10.203064 29 C 9.282141 4.948116 10.949110 2.422060 8.982996 30 C 10.213384 5.202956 12.118632 2.791747 10.045126 31 C 11.475793 6.616691 13.395647 4.229677 11.164168 32 H 4.769700 4.230428 4.838906 5.697232 5.924830 33 H 3.245653 3.817509 6.102001 4.693291 3.888715 34 H 2.642699 4.445463 5.187963 5.972866 4.134719 35 H 6.321391 4.870235 5.693597 4.863808 6.510945 36 H 5.984395 5.798430 4.302184 6.375501 6.461836 37 H 6.875087 4.677670 5.930526 5.330725 7.535810 38 H 3.770803 5.622393 5.056711 5.623467 3.250875 39 H 4.680238 7.217215 3.372224 7.354255 4.237603 40 H 4.581645 8.524830 2.163075 9.987074 5.829764 41 H 5.641562 9.388888 2.141564 9.781124 5.299650 42 H 1.081186 6.862536 4.882241 8.274490 3.152496 43 H 7.558050 1.079927 9.796978 2.941678 8.488637 44 H 3.135929 8.551825 5.751154 8.775412 1.080509 45 H 9.163287 2.726796 11.317337 2.162019 9.695001 46 H 7.456050 4.031240 8.803521 2.146726 7.219891 47 H 10.969719 5.068009 13.169669 3.406306 11.139716 48 H 9.611462 5.890374 11.100877 3.406729 9.087371 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805476 6.152673 8.075686 7.531695 8.391815 33 H 5.793238 4.972822 6.892831 6.217171 7.073990 34 H 7.003601 6.440694 8.236075 7.762000 8.569131 35 H 6.184260 4.662794 7.124736 5.846178 6.978710 36 H 7.651255 6.349678 8.708972 7.585265 8.679091 37 H 6.461439 5.534524 7.555078 6.775288 7.690661 38 H 6.962289 5.267912 7.825207 6.357935 7.561309 39 H 8.745046 6.945653 9.631561 8.025275 9.311005 40 H 11.157982 10.231124 12.393776 11.563108 12.578305 41 H 11.162387 9.422325 12.094460 10.502108 11.793581 42 H 9.288447 8.601843 10.444509 9.837414 10.692794 43 H 2.915967 4.304302 4.246649 5.302455 5.276829 44 H 9.947429 8.449430 10.720945 9.342047 10.443089 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149150 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801039 0.000000 33 H 8.399654 3.328939 0.000000 34 H 9.947844 2.561952 1.782522 0.000000 35 H 8.227288 3.061646 4.270113 4.699880 0.000000 36 H 9.963681 2.502273 4.748162 4.521655 1.777465 37 H 9.003257 2.488043 4.909279 4.831444 1.774747 38 H 8.741829 4.038729 2.568321 3.507204 3.450934 39 H 10.467996 4.301456 4.513821 4.670689 3.444670 40 H 13.943344 4.520778 6.127508 4.696194 6.453129 41 H 12.943777 5.786148 6.577150 6.217226 5.484368 42 H 12.001891 4.678399 3.636346 2.534594 6.707235 43 H 6.618879 5.166485 4.632369 5.207301 5.932835 44 H 11.474035 6.864977 4.778354 5.186518 7.124872 45 H 4.587329 6.825733 5.997416 7.007434 6.639711 46 H 4.600625 5.592856 4.469511 5.940966 3.822363 47 H 2.674412 8.950999 7.787371 9.076033 8.139473 48 H 2.673186 8.068152 6.702986 8.301958 6.074509 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964135 4.801385 0.000000 39 H 3.096295 4.633126 2.389497 0.000000 40 H 4.974698 6.200467 5.988232 4.955803 0.000000 41 H 4.460778 6.230388 4.724363 2.501723 4.297704 42 H 6.205020 6.991423 4.582133 5.346066 4.212810 43 H 6.842651 5.654776 6.600734 8.272173 9.365799 44 H 7.148668 8.296918 3.767895 4.598407 6.605090 45 H 7.950972 6.661232 7.482196 9.248836 11.196938 46 H 5.533642 4.945201 4.346827 5.923832 9.469211 47 H 9.689235 8.460616 8.859394 10.691138 13.301583 48 H 7.840772 7.198980 6.450584 8.003927 11.903164 41 42 43 44 45 41 H 0.000000 42 H 6.127681 0.000000 43 H 10.431284 7.513835 0.000000 44 H 5.502427 4.168940 9.341218 0.000000 45 H 11.600558 9.311078 2.266839 10.392994 0.000000 46 H 8.400482 8.023964 4.774219 7.656254 4.295454 47 H 13.147578 11.272062 4.702535 11.668100 2.461192 48 H 10.446476 10.257209 6.322345 9.331947 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617340 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300377571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3106 383. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000897 -0.000003267 -0.000002052 2 9 0.000000479 -0.000002390 -0.000000153 3 9 -0.000000350 0.000001279 0.000000665 4 8 -0.000000379 0.000001425 0.000000688 5 7 -0.000000088 -0.000001165 0.000003148 6 7 0.000000073 -0.000000261 -0.000001711 7 7 -0.000000231 0.000000085 0.000003943 8 7 0.000000034 -0.000001172 0.000005390 9 7 -0.000000492 0.000002776 -0.000001160 10 6 -0.000000051 -0.000000015 0.000000313 11 6 0.000000154 -0.000000436 -0.000001552 12 6 0.000000185 -0.000001354 0.000001451 13 6 -0.000000184 0.000000347 0.000000339 14 6 -0.000000048 0.000001019 -0.000002754 15 6 0.000000303 -0.000000981 -0.000001582 16 6 0.000000258 -0.000000851 0.000000129 17 6 -0.000000365 0.000001910 0.000000807 18 6 0.000000245 -0.000001194 -0.000001583 19 6 0.000000148 -0.000000589 0.000000327 20 6 -0.000000488 0.000002257 0.000000753 21 6 0.000000297 -0.000002022 0.000003905 22 6 0.000000637 -0.000002708 -0.000001798 23 6 -0.000000260 0.000000968 0.000000567 24 6 0.000000166 -0.000000314 -0.000001639 25 6 -0.000000512 0.000000140 0.000005255 26 6 0.000000582 -0.000001179 -0.000001935 27 6 -0.000000194 0.000001416 -0.000001261 28 6 0.000000234 -0.000000298 -0.000002138 29 6 -0.000000160 0.000002156 -0.000000831 30 6 -0.000000147 0.000001288 -0.000001383 31 6 -0.000000579 0.000002011 -0.000001149 32 1 0.000000448 -0.000001436 -0.000001940 33 1 0.000000195 -0.000001422 0.000001599 34 1 0.000000485 -0.000002569 0.000001006 35 1 -0.000000269 0.000001999 -0.000002387 36 1 -0.000000126 0.000001480 -0.000002672 37 1 0.000000112 0.000000657 -0.000004012 38 1 -0.000000414 0.000001540 0.000001868 39 1 -0.000000663 0.000002877 0.000000837 40 1 0.000000311 -0.000001588 0.000000103 41 1 -0.000000802 0.000003465 0.000001011 42 1 0.000000451 -0.000003105 0.000003449 43 1 0.000000906 -0.000003715 -0.000002112 44 1 -0.000000587 0.000001024 0.000006210 45 1 0.000000617 -0.000002429 -0.000002458 46 1 -0.000000418 0.000001970 -0.000000747 47 1 0.000000295 -0.000001021 -0.000002250 48 1 -0.000000706 0.000003390 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000075 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 8.19D-12 DEPred=-2.83D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.43715906D-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: 0.27032 0.72968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 -0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63073 0.00000 -0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 -0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 -0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 -0.00000 0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 -0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 -0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 -0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 -0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.058856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550207 2.613101 2 9 0 -3.555646 -0.925085 1.740145 3 9 0 -6.938560 -0.986888 -1.491901 4 8 0 -0.783423 0.307305 -1.221385 5 7 0 -2.204372 2.004691 0.784814 6 7 0 1.569348 -1.036724 0.238600 7 7 0 -1.995117 2.742746 -0.324898 8 7 0 -3.830442 3.466165 0.764897 9 7 0 8.697237 0.779525 -1.731523 10 6 0 -1.506738 -0.179284 -0.116396 11 6 0 -0.867490 -1.537577 0.291250 12 6 0 -1.388233 0.834163 1.047366 13 6 0 -2.976244 -0.397445 -0.489810 14 6 0 -0.783588 -2.491014 -0.903380 15 6 0 0.498884 -1.349170 0.899708 16 6 0 -3.934665 -0.764754 0.452935 17 6 0 -3.420147 -0.237109 -1.803066 18 6 0 2.669326 -0.932459 1.066496 19 6 0 -5.270033 -0.968951 0.152468 20 6 0 -4.751848 -0.432962 -2.158341 21 6 0 -3.307320 2.438450 1.413101 22 6 0 2.416518 -1.173431 2.389555 23 6 0 -5.651658 -0.795619 -1.169344 24 6 0 3.974137 -0.574153 0.479254 25 6 0 -2.994036 3.608059 -0.292351 26 6 0 5.158267 -0.666141 1.223059 27 6 0 4.034650 -0.132435 -0.848775 28 6 0 6.375577 -0.316837 0.660490 29 6 0 5.247500 0.217877 -1.422747 30 6 0 6.421316 0.127336 -0.666643 31 6 0 7.682007 0.488580 -1.256393 32 1 0 -1.519267 -1.969141 1.058028 33 1 0 -0.343986 1.144539 1.132574 34 1 0 -1.719509 0.407342 1.993889 35 1 0 -0.125527 -2.073241 -1.666000 36 1 0 -1.773738 -2.651088 -1.336041 37 1 0 -0.383463 -3.455160 -0.582720 38 1 0 -1.026873 1.242048 -1.341377 39 1 0 -2.694940 0.040141 -2.559026 40 1 0 -5.980309 -1.249818 0.919815 41 1 0 -5.093302 -0.309512 -3.178880 42 1 0 -3.675451 1.985336 2.323118 43 1 0 3.095853 -1.143133 3.228499 44 1 0 -3.115527 4.364856 -1.053927 45 1 0 5.135469 -1.024281 2.246461 46 1 0 3.117875 -0.065384 -1.422429 47 1 0 7.289706 -0.391224 1.238507 48 1 0 5.291221 0.561882 -2.449998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445417 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531016 4.239654 6.295540 0.000000 5 N 4.975592 3.364846 6.045289 2.987482 0.000000 6 N 2.561240 5.341597 8.682258 3.077905 4.877450 7 N 5.885729 4.489169 6.301563 2.864134 1.349064 8 N 7.045218 4.506628 5.880750 4.817471 2.186414 9 N 9.345180 12.848786 15.737083 9.506111 11.255135 10 C 3.802544 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351439 2.387200 3.818183 12 C 3.569838 2.876209 6.369476 2.406368 1.450914 13 C 4.990258 2.363643 4.129355 2.416679 2.826785 14 C 3.953193 4.138195 6.363366 2.816331 5.007993 15 C 1.744521 4.162379 7.820909 2.981151 4.309198 16 C 5.225499 1.351396 3.585403 3.725988 3.282360 17 C 6.219726 3.611926 3.610847 2.754460 3.633305 18 C 2.534988 6.261321 9.942828 4.323528 5.697292 19 C 6.536945 2.337041 2.342702 4.862712 4.317486 20 C 7.373944 4.107466 2.352166 4.144186 4.592815 21 C 5.820438 3.388509 5.775629 4.225204 1.341412 22 C 1.715252 6.012500 10.130053 5.046890 5.833376 23 C 7.480778 3.588196 1.340426 4.991879 4.852242 24 C 3.981018 7.642685 11.096970 5.128696 6.702073 25 C 7.009159 4.999584 6.173470 4.079815 2.086778 26 C 4.698377 8.733082 12.401899 6.498199 7.844352 27 C 4.972933 8.058747 11.025200 4.852426 6.794212 28 C 6.073655 10.008237 13.503629 7.428479 8.889347 29 C 6.290340 9.423674 12.245664 6.034947 7.974737 30 C 6.755903 10.316976 13.431635 7.228305 8.946155 31 C 8.189586 11.715909 14.696715 8.467443 10.208115 32 H 2.789341 2.387923 6.069241 3.304451 4.041702 33 H 3.266242 3.868753 7.410752 2.536767 2.078902 34 H 3.217803 2.282794 6.429083 3.350262 2.061184 35 H 4.400588 4.968481 6.901296 2.509484 5.192073 36 H 4.818523 3.951860 5.428557 3.121852 5.134175 37 H 3.891711 4.675438 7.063162 3.837187 5.915727 38 H 5.159546 4.537283 6.319720 0.973349 2.547317 39 H 6.419033 4.489471 4.494647 2.348309 3.909141 40 H 6.954451 2.580191 2.608400 5.832409 4.986758 41 H 8.326221 5.190388 2.590311 4.773605 5.423314 42 H 5.678119 2.970651 5.834070 4.872690 2.128573 43 H 2.451376 6.819471 11.090358 6.078982 6.631197 44 H 7.964954 5.998669 6.591553 4.682998 3.127547 45 H 4.424011 8.706416 12.639577 6.988016 8.073682 46 H 4.904943 7.434840 10.098805 3.924212 6.122373 47 H 6.774501 10.870064 14.500120 8.468437 9.802232 48 H 7.116499 9.901284 12.364635 6.202871 8.290334 6 7 8 9 10 6 N 0.000000 7 N 5.225642 0.000000 8 N 7.050583 2.253753 0.000000 9 N 7.614916 10.961719 13.053463 0.000000 10 C 3.213025 2.969890 4.411981 10.375406 0.000000 11 C 2.488333 4.469043 5.834454 10.047117 1.555562 12 C 3.591880 2.427778 3.601611 10.461449 1.547727 13 C 4.647759 3.294026 4.151075 11.798189 1.531822 14 C 2.992555 5.403211 6.895973 10.063215 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534487 16 C 5.514895 4.082821 4.243685 12.912072 2.561590 17 C 5.450031 3.618733 4.525154 12.160167 2.551339 18 C 1.380665 6.099192 7.854033 6.862617 4.405226 19 C 6.840259 4.972891 4.702951 14.201803 3.854640 20 C 6.787294 4.587613 4.959586 13.510373 3.842477 21 C 6.102309 2.198889 1.322884 12.519987 3.526186 22 C 2.315814 6.493630 7.949206 7.761750 4.760258 23 C 7.360935 5.157849 5.022043 14.446034 4.320756 24 C 2.460670 6.876080 8.793021 5.387732 5.527270 25 C 6.533023 1.321992 1.355537 12.114358 4.072712 26 C 3.739898 8.073884 9.903674 4.831543 6.815678 27 C 2.842154 6.700687 8.798496 4.832249 5.589773 28 C 4.878122 8.966637 10.885074 3.509109 7.921702 29 C 4.226453 7.748274 9.886667 3.508771 6.890865 30 C 5.071104 8.820063 10.876379 2.595985 7.953039 31 C 6.475041 9.979764 12.061845 1.158054 9.283247 32 H 3.328724 4.933640 5.913544 10.941376 2.140798 33 H 3.036106 2.721162 4.204820 9.491048 2.159728 34 H 3.997868 3.302551 3.914442 11.069138 2.200615 35 H 2.752176 5.337383 7.093706 9.272741 2.809998 36 H 4.032604 5.492255 6.787102 11.025735 2.769231 37 H 3.215100 6.409207 7.848724 10.085208 3.494362 38 H 3.798616 2.054951 4.152480 9.742918 1.936758 39 H 5.212533 3.575633 4.906676 11.446097 2.725144 40 H 7.583323 5.776819 5.185212 15.052514 4.715148 41 H 7.523225 5.201946 5.603921 13.908983 4.717967 42 H 6.402029 3.226326 2.155210 13.075836 3.916647 43 H 3.358726 7.324252 8.676896 7.724891 5.770717 44 H 7.266068 2.101914 2.151016 12.363459 4.910842 45 H 4.092539 8.464493 10.136404 5.635979 7.100424 46 H 2.469910 5.935727 8.095390 5.651433 4.806843 47 H 5.842857 9.923404 11.779704 3.488965 8.902702 48 H 4.861732 7.897022 10.098275 3.487766 7.225460 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521270 2.530128 0.000000 14 C 1.530759 3.902283 3.059708 0.000000 15 C 1.507547 2.889630 3.861743 2.489914 0.000000 16 C 3.167169 3.064996 1.393648 3.840423 4.494164 17 C 3.548723 3.660773 1.395492 3.583429 4.888811 18 C 3.671000 4.425507 5.880543 4.269908 2.216367 19 C 4.441281 4.372692 2.449614 4.853831 5.829523 20 C 4.723231 4.816229 2.436807 4.643015 6.145022 21 C 4.797928 2.527923 3.431178 6.002910 5.394148 22 C 3.914102 4.506444 6.162368 4.777041 2.434717 23 C 5.056887 5.074129 2.788933 5.161706 6.512800 24 C 4.940130 5.573250 7.019837 5.312436 3.585361 25 C 5.598246 3.473894 4.010408 6.515990 6.180260 26 C 6.159336 6.718515 8.317235 6.569440 4.720268 27 C 5.225424 5.825575 7.025078 5.364820 4.127866 28 C 7.354493 7.858195 9.422646 7.643715 5.971470 29 C 6.588817 7.107336 8.299335 6.631882 5.513510 30 C 7.537651 8.026611 9.413862 7.669579 6.301486 31 C 8.921570 9.364614 10.722453 8.981587 7.721616 32 H 1.094993 2.806385 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642583 34 H 2.721696 1.089874 2.897555 4.203640 3.033783 35 H 2.160619 4.172503 3.509744 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750308 39 H 3.735350 3.917144 2.133605 3.577873 4.908517 40 H 5.159343 5.044444 3.426075 5.645398 6.479987 41 H 5.604234 5.735563 3.423560 5.339521 6.999166 42 H 4.942069 2.860788 3.752213 6.229837 5.529024 43 H 4.948849 5.364147 7.159067 5.825742 3.494276 44 H 6.457700 4.456991 4.797618 7.243174 7.037809 45 H 6.334180 6.888420 8.583705 6.863529 4.839133 46 H 4.581176 5.216712 6.174004 4.623257 3.728209 47 H 8.291638 8.766113 10.410420 8.612483 6.866418 48 H 7.060587 7.544588 8.550651 6.972483 6.151353 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634552 6.767539 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402352 4.185102 6.870478 4.129385 4.804880 22 C 6.652446 7.247167 1.368381 8.008085 8.521568 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911142 7.745839 1.475049 9.258365 9.116998 25 C 4.534505 4.153210 7.384879 5.130989 4.785569 26 C 9.126020 9.106629 2.508040 10.487483 10.473711 27 C 8.099646 7.516358 2.484434 9.395710 8.888635 28 C 10.322054 10.101073 3.778906 11.674912 11.479498 29 C 9.423158 8.687909 3.763853 10.700858 10.047470 30 C 10.454455 9.913560 4.266657 11.771169 11.286217 31 C 11.808460 11.139269 5.704571 13.109715 12.500540 32 H 2.766014 3.846964 4.314985 3.986058 4.811907 33 H 4.123140 4.470984 3.660374 5.449163 5.722576 34 H 2.941984 4.210030 4.681559 4.229803 5.209818 35 H 4.550995 3.774213 4.071747 5.567066 4.933128 36 H 3.380576 2.959065 5.335419 4.155637 3.803340 37 H 4.574046 4.589830 4.289924 5.531753 5.540672 38 H 3.962583 2.851109 4.918152 5.012434 4.165156 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656698 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335832 4.693595 7.095690 3.997778 5.204831 43 H 7.568032 8.282257 2.213723 8.915175 9.545093 44 H 5.408745 4.672482 8.125409 5.877652 5.188096 45 H 9.249401 9.498256 2.735436 10.614251 10.840247 46 H 7.331059 6.551344 2.673530 8.582175 7.912598 47 H 11.258026 11.134445 4.655151 12.619837 12.511568 48 H 9.762375 8.771821 4.633910 10.984369 10.096436 21 22 23 24 25 21 C 0.000000 22 C 6.838236 0.000000 23 C 4.756485 8.826322 0.000000 24 C 7.935204 2.536644 9.768462 0.000000 25 C 2.091578 7.702555 5.217706 8.163437 0.000000 26 C 9.018912 3.022457 11.072255 1.401382 9.328735 27 C 8.101238 3.766803 9.714275 1.400870 7.981436 28 C 10.095372 4.404267 12.175053 2.421977 10.203056 29 C 9.282130 4.948116 10.949111 2.422060 8.982986 30 C 10.213371 5.202956 12.118633 2.791747 10.045117 31 C 11.475779 6.616690 13.395647 4.229677 11.164158 32 H 4.769704 4.230428 4.838904 5.697232 5.924831 33 H 3.245651 3.817508 6.102001 4.693284 3.888715 34 H 2.642699 4.445460 5.187963 5.972860 4.134719 35 H 6.321395 4.870234 5.693602 4.863808 6.510946 36 H 5.984401 5.798430 4.302187 6.375502 6.461837 37 H 6.875091 4.677670 5.930528 5.330729 7.535812 38 H 3.770805 5.622396 5.056710 5.623467 3.250877 39 H 4.680245 7.217217 3.372224 7.354257 4.237607 40 H 4.581651 8.524827 2.163075 9.987073 5.829764 41 H 5.641571 9.388888 2.141564 9.781126 5.299655 42 H 1.081186 6.862529 4.882253 8.274480 3.152496 43 H 7.558044 1.079927 9.796976 2.941678 8.488637 44 H 3.135929 8.551825 5.751155 8.775408 1.080509 45 H 9.163279 2.726796 11.317337 2.162019 9.694998 46 H 7.456041 4.031240 8.803522 2.146726 7.219883 47 H 10.969708 5.068009 13.169669 3.406306 11.139709 48 H 9.611449 5.890374 11.100878 3.406729 9.087360 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805476 6.152673 8.075686 7.531695 8.391815 33 H 5.793232 4.972812 6.892823 6.217161 7.073980 34 H 7.003595 6.440687 8.236067 7.761992 8.569123 35 H 6.184260 4.662795 7.124737 5.846180 6.978711 36 H 7.651256 6.349679 8.708973 7.585267 8.679093 37 H 6.461443 5.534529 7.555082 6.775293 7.690666 38 H 6.962289 5.267910 7.825207 6.357932 7.561307 39 H 8.745048 6.945655 9.631563 8.025277 9.311007 40 H 11.157980 10.231123 12.393774 11.563107 12.578303 41 H 11.162389 9.422328 12.094462 10.502111 11.793583 42 H 9.288435 8.601832 10.444496 9.837401 10.692780 43 H 2.915967 4.304302 4.246649 5.302455 5.276829 44 H 9.947425 8.449423 10.720939 9.342038 10.443081 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149150 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150572 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399643 3.328941 0.000000 34 H 9.947836 2.561954 1.782522 0.000000 35 H 8.227289 3.061646 4.270111 4.699879 0.000000 36 H 9.963683 2.502274 4.748161 4.521656 1.777465 37 H 9.003262 2.488042 4.909279 4.831444 1.774747 38 H 8.741826 4.038729 2.568322 3.507204 3.450933 39 H 10.467998 4.301453 4.513822 4.670689 3.444671 40 H 13.943342 4.520777 6.127508 4.696194 6.453134 41 H 12.943780 5.786146 6.577150 6.217227 5.484372 42 H 12.001876 4.678405 3.636343 2.534594 6.707240 43 H 6.618878 5.166485 4.632369 5.207297 5.932834 44 H 11.474025 6.864978 4.778354 5.186518 7.124874 45 H 4.587329 6.825734 5.997412 7.007429 6.639710 46 H 4.600625 5.592856 4.469500 5.940958 3.822364 47 H 2.674412 8.951000 7.787364 9.076026 8.139473 48 H 2.673186 8.068152 6.702975 8.301949 6.074511 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964132 4.801384 0.000000 39 H 3.096291 4.633124 2.389497 0.000000 40 H 4.974705 6.200470 5.988232 4.955803 0.000000 41 H 4.460777 6.230387 4.724363 2.501723 4.297704 42 H 6.205029 6.991428 4.582136 5.346075 4.212820 43 H 6.842652 5.654777 6.600737 8.272174 9.365796 44 H 7.148668 8.296918 3.767896 4.598411 6.605089 45 H 7.950973 6.661235 7.482197 9.248838 11.196936 46 H 5.533643 4.945205 4.346824 5.923833 9.469210 47 H 9.689236 8.460620 8.859393 10.691140 13.301581 48 H 7.840774 7.198986 6.450580 8.003929 11.903164 41 42 43 44 45 41 H 0.000000 42 H 6.127693 0.000000 43 H 10.431285 7.513826 0.000000 44 H 5.502431 4.168940 9.341218 0.000000 45 H 11.600559 9.311067 2.266839 10.392992 0.000000 46 H 8.400485 8.023955 4.774219 7.656247 4.295454 47 H 13.147580 11.272048 4.702535 11.668094 2.461192 48 H 10.446479 10.257196 6.322345 9.331937 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617341 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300085765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000761 -0.000003164 -0.000001947 2 9 0.000000519 -0.000002424 -0.000000106 3 9 -0.000000290 0.000001270 0.000000664 4 8 -0.000000320 0.000001410 0.000000685 5 7 0.000000083 -0.000001139 0.000003129 6 7 0.000000186 -0.000000214 -0.000001542 7 7 -0.000000261 0.000000322 0.000003994 8 7 -0.000000115 -0.000001294 0.000005282 9 7 -0.000000503 0.000002723 -0.000001163 10 6 -0.000000026 0.000000029 0.000000253 11 6 0.000000208 -0.000000471 -0.000001556 12 6 0.000000208 -0.000001421 0.000001478 13 6 -0.000000052 0.000000358 0.000000396 14 6 -0.000000042 0.000001042 -0.000002726 15 6 0.000000320 -0.000001062 -0.000001668 16 6 0.000000135 -0.000000879 0.000000186 17 6 -0.000000464 0.000001931 0.000000651 18 6 0.000000401 -0.000001130 -0.000001758 19 6 0.000000102 -0.000000616 0.000000251 20 6 -0.000000534 0.000002254 0.000000796 21 6 0.000000110 -0.000002001 0.000003912 22 6 0.000000679 -0.000002708 -0.000002001 23 6 -0.000000232 0.000000981 0.000000580 24 6 0.000000175 -0.000000302 -0.000001598 25 6 -0.000000312 0.000000090 0.000005254 26 6 0.000000248 -0.000001144 -0.000002048 27 6 -0.000000235 0.000001306 -0.000000986 28 6 0.000000185 -0.000000409 -0.000001800 29 6 -0.000000510 0.000002132 -0.000001028 30 6 -0.000000212 0.000001257 -0.000001355 31 6 -0.000000210 0.000002153 -0.000001317 32 1 0.000000406 -0.000001433 -0.000001908 33 1 0.000000201 -0.000001432 0.000001585 34 1 0.000000475 -0.000002590 0.000001058 35 1 -0.000000273 0.000002000 -0.000002396 36 1 -0.000000150 0.000001475 -0.000002680 37 1 0.000000110 0.000000661 -0.000004014 38 1 -0.000000441 0.000001535 0.000001890 39 1 -0.000000660 0.000002907 0.000000837 40 1 0.000000330 -0.000001601 0.000000098 41 1 -0.000000783 0.000003477 0.000001031 42 1 0.000000434 -0.000003154 0.000003465 43 1 0.000000907 -0.000003729 -0.000002072 44 1 -0.000000599 0.000001031 0.000006234 45 1 0.000000661 -0.000002389 -0.000002476 46 1 -0.000000341 0.000001972 -0.000000761 47 1 0.000000374 -0.000001005 -0.000002232 48 1 -0.000000655 0.000003391 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000048 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 4.18D-11 DEPred=-8.06D-12 R=-5.19D+00 Trust test=-5.19D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.61561134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 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-0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.802506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758166 -1.550182 2.613114 2 9 0 -3.555652 -0.925086 1.740144 3 9 0 -6.938548 -0.986905 -1.491920 4 8 0 -0.783418 0.307314 -1.221371 5 7 0 -2.204386 2.004697 0.784817 6 7 0 1.569351 -1.036716 0.238607 7 7 0 -1.995121 2.742756 -0.324891 8 7 0 -3.830477 3.466147 0.764869 9 7 0 8.697242 0.779495 -1.731543 10 6 0 -1.506738 -0.179276 -0.116385 11 6 0 -0.867487 -1.537566 0.291266 12 6 0 -1.388243 0.834173 1.047376 13 6 0 -2.976240 -0.397443 -0.489807 14 6 0 -0.783586 -2.491009 -0.903359 15 6 0 0.498888 -1.349155 0.899721 16 6 0 -3.934665 -0.764757 0.452932 17 6 0 -3.420137 -0.237109 -1.803066 18 6 0 2.669331 -0.932450 1.066500 19 6 0 -5.270030 -0.968961 0.152459 20 6 0 -4.751835 -0.432968 -2.158348 21 6 0 -3.307353 2.438440 1.413083 22 6 0 2.416526 -1.173410 2.389562 23 6 0 -5.651649 -0.795630 -1.169356 24 6 0 3.974142 -0.574151 0.479253 25 6 0 -2.994051 3.608056 -0.292361 26 6 0 5.158280 -0.666189 1.223040 27 6 0 4.034647 -0.132391 -0.848763 28 6 0 6.375590 -0.316892 0.660467 29 6 0 5.247497 0.217914 -1.422739 30 6 0 6.421321 0.127323 -0.666652 31 6 0 7.682012 0.488558 -1.256408 32 1 0 -1.519262 -1.969128 1.058047 33 1 0 -0.343998 1.144554 1.132589 34 1 0 -1.719522 0.407353 1.993899 35 1 0 -0.125530 -2.073237 -1.665985 36 1 0 -1.773738 -2.651089 -1.336016 37 1 0 -0.383457 -3.455151 -0.582696 38 1 0 -1.026869 1.242056 -1.341365 39 1 0 -2.694928 0.040145 -2.559022 40 1 0 -5.980309 -1.249831 0.919801 41 1 0 -5.093285 -0.309519 -3.178889 42 1 0 -3.675494 1.985319 2.323092 43 1 0 3.095863 -1.143105 3.228504 44 1 0 -3.115538 4.364853 -1.053938 45 1 0 5.135487 -1.024364 2.246429 46 1 0 3.117865 -0.065303 -1.422403 47 1 0 7.289724 -0.391318 1.238468 48 1 0 5.291212 0.561952 -2.449979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445430 0.000000 3 F 8.741166 4.679107 0.000000 4 O 4.531009 4.239654 6.295540 0.000000 5 N 4.975595 3.364848 6.045288 2.987482 0.000000 6 N 2.561240 5.341603 8.682255 3.077901 4.877461 7 N 5.885727 4.489176 6.301572 2.864136 1.349064 8 N 7.045226 4.506620 5.880721 4.817462 2.186414 9 N 9.345179 12.848798 15.737075 9.506111 11.255162 10 C 3.802544 2.863736 5.661177 1.407464 2.463457 11 C 2.834410 3.114580 6.351438 2.387200 3.818183 12 C 3.569840 2.876210 6.369477 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826784 14 C 3.953194 4.138184 6.363355 2.816336 5.007992 15 C 1.744521 4.162384 7.820910 2.981146 4.309202 16 C 5.225508 1.351396 3.585403 3.725988 3.282361 17 C 6.219728 3.611926 3.610847 2.754461 3.633303 18 C 2.534988 6.261331 9.942828 4.323522 5.697306 19 C 6.536956 2.337041 2.342702 4.862712 4.317487 20 C 7.373949 4.107466 2.352166 4.144186 4.592813 21 C 5.820448 3.388500 5.775605 4.225197 1.341412 22 C 1.715252 6.012513 10.130059 5.046882 5.833386 23 C 7.480786 3.588196 1.340426 4.991880 4.852242 24 C 3.981018 7.642696 11.096968 5.128692 6.702092 25 C 7.009161 4.999585 6.173465 4.079810 2.086778 26 C 4.698377 8.733099 12.401899 6.498201 7.844393 27 C 4.972931 8.058749 11.025192 4.852415 6.794208 28 C 6.073655 10.008255 13.503627 7.428481 8.889388 29 C 6.290339 9.423678 12.245655 6.034938 7.974738 30 C 6.755902 10.316987 13.431629 7.228303 8.946178 31 C 8.189585 11.715921 14.696708 8.467442 10.208141 32 H 2.789342 2.387920 6.069246 3.304452 4.041699 33 H 3.266239 3.868754 7.410752 2.536767 2.078902 34 H 3.217811 2.282796 6.429084 3.350262 2.061184 35 H 4.400590 4.968471 6.901277 2.509487 5.192073 36 H 4.818523 3.951843 5.428542 3.121863 5.134173 37 H 3.891711 4.675429 7.063154 3.837189 5.915727 38 H 5.159539 4.537284 6.319721 0.973349 2.547316 39 H 6.419033 4.489471 4.494647 2.348310 3.909138 40 H 6.954464 2.580191 2.608400 5.832409 4.986760 41 H 8.326224 5.190388 2.590311 4.773606 5.423311 42 H 5.678135 2.970631 5.834034 4.872681 2.128573 43 H 2.451376 6.819487 11.090365 6.078973 6.631206 44 H 7.964954 5.998671 6.591552 4.682994 3.127548 45 H 4.424011 8.706438 12.639579 6.988021 8.073738 46 H 4.904941 7.434834 10.098793 3.924190 6.122343 47 H 6.774501 10.870086 14.500120 8.468443 9.802286 48 H 7.116497 9.901283 12.364621 6.202858 8.290320 6 7 8 9 10 6 N 0.000000 7 N 5.225648 0.000000 8 N 7.050593 2.253753 0.000000 9 N 7.614916 10.961737 13.053502 0.000000 10 C 3.213027 2.969893 4.411971 10.375412 0.000000 11 C 2.488333 4.469046 5.834446 10.047117 1.555562 12 C 3.591893 2.427778 3.601611 10.461472 1.547728 13 C 4.647758 3.294032 4.151056 11.798190 1.531822 14 C 2.992552 5.403216 6.895958 10.063210 2.546838 15 C 1.296372 4.946059 6.476784 8.869481 2.534487 16 C 5.514897 4.082829 4.243668 12.912076 2.561590 17 C 5.450027 3.618739 4.525127 12.160160 2.551340 18 C 1.380665 6.099199 7.854053 6.862616 4.405229 19 C 6.840259 4.972900 4.702929 14.201804 3.854640 20 C 6.787289 4.587620 4.959556 13.510363 3.842477 21 C 6.102322 2.198889 1.322884 12.520026 3.526177 22 C 2.315814 6.493630 7.949224 7.761748 4.760259 23 C 7.360932 5.157857 5.022015 14.446029 4.320756 24 C 2.460670 6.876091 8.793046 5.387731 5.527274 25 C 6.533029 1.321992 1.355538 12.114385 4.072708 26 C 3.739894 8.073917 9.903729 4.831544 6.815687 27 C 2.842158 6.700673 8.798492 4.832249 5.589769 28 C 4.878119 8.966670 10.885131 3.509109 7.921712 29 C 4.226455 7.748265 9.886670 3.508771 6.890863 30 C 5.071104 8.820078 10.876413 2.595985 7.953044 31 C 6.475041 9.979781 12.061882 1.158054 9.283252 32 H 3.328724 4.933641 5.913534 10.941375 2.140798 33 H 3.036123 2.721159 4.204824 9.491077 2.159728 34 H 3.997883 3.302551 3.914443 11.069164 2.200616 35 H 2.752175 5.337387 7.093692 9.272739 2.809997 36 H 4.032602 5.492263 6.787081 11.025732 2.769232 37 H 3.215094 6.409211 7.848710 10.085196 3.494362 38 H 3.798614 2.054953 4.152472 9.742923 1.936758 39 H 5.212526 3.575637 4.906650 11.446086 2.725145 40 H 7.583325 5.776828 5.185194 15.052518 4.715148 41 H 7.523218 5.201953 5.603889 13.908968 4.717967 42 H 6.402044 3.226325 2.155210 13.075881 3.916634 43 H 3.358726 7.324251 8.676917 7.724888 5.770718 44 H 7.266072 2.101914 2.151016 12.363483 4.910840 45 H 4.092533 8.464541 10.136479 5.635980 7.100437 46 H 2.469918 5.935685 8.095354 5.651433 4.806831 47 H 5.842853 9.923450 11.779780 3.488965 8.902715 48 H 4.861737 7.896997 10.098258 3.487767 7.225455 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059702 0.000000 15 C 1.507547 2.889635 3.861744 2.489913 0.000000 16 C 3.167168 3.064997 1.393648 3.840412 4.494167 17 C 3.548724 3.660773 1.395492 3.583425 4.888810 18 C 3.670999 4.425521 5.880545 4.269906 2.216367 19 C 4.441280 4.372692 2.449614 4.853819 5.829526 20 C 4.723231 4.816229 2.436807 4.643009 6.145021 21 C 4.797921 2.527923 3.431160 6.002896 5.394153 22 C 3.914102 4.506453 6.162371 4.777040 2.434717 23 C 5.056886 5.074129 2.788933 5.161695 6.512801 24 C 4.940129 5.573268 7.019837 5.312433 3.585361 25 C 5.598243 3.473894 4.010402 6.515986 6.180261 26 C 6.159331 6.718549 8.317240 6.569423 4.720265 27 C 5.225428 5.825575 7.025072 5.364833 4.127868 28 C 7.354489 7.858228 9.422651 7.643699 5.971468 29 C 6.588820 7.107340 8.299330 6.631891 5.513511 30 C 7.537651 8.026632 9.413862 7.669575 6.301485 31 C 8.921569 9.364636 10.722454 8.981582 7.721615 32 H 1.094993 2.806381 2.643640 2.158864 2.117160 33 H 2.859306 1.092724 3.455231 4.189945 2.642588 34 H 2.721697 1.089874 2.897556 4.203639 3.033792 35 H 2.160619 4.172506 3.509733 1.090490 2.738072 36 H 2.170085 4.239837 2.690910 1.092345 3.443600 37 H 2.162228 4.697344 4.010079 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766538 3.750304 39 H 3.735352 3.917143 2.133605 3.577875 4.908515 40 H 5.159341 5.044445 3.426075 5.645385 6.479990 41 H 5.604234 5.735563 3.423561 5.339516 6.999164 42 H 4.942058 2.860787 3.752188 6.229818 5.529030 43 H 4.948849 5.364155 7.159070 5.825742 3.494276 44 H 6.457698 4.456991 4.797615 7.243170 7.037809 45 H 6.334171 6.888464 8.583713 6.863500 4.839127 46 H 4.581184 5.216692 6.173992 4.623287 3.728213 47 H 8.291632 8.766155 10.410428 8.612460 6.866415 48 H 7.060593 7.544582 8.550642 6.972501 6.151356 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634557 6.767535 0.000000 19 C 1.383902 2.789585 7.991887 0.000000 20 C 2.756200 1.392122 8.106962 2.428094 0.000000 21 C 3.402335 4.185080 6.870500 4.129365 4.804855 22 C 6.652455 7.247166 1.368381 8.008094 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911147 7.745834 1.475048 9.258368 9.116992 25 C 4.534503 4.153201 7.384889 5.130987 4.785560 26 C 9.126030 9.106627 2.508039 10.487490 10.473707 27 C 8.099644 7.516347 2.484433 9.395707 8.888623 28 C 10.322064 10.101070 3.778905 11.674919 11.479493 29 C 9.423156 8.687898 3.763852 10.700854 10.047457 30 C 10.454459 9.913553 4.266656 11.771171 11.286208 31 C 11.808464 11.139261 5.704571 13.109716 12.500530 32 H 2.766015 3.846970 4.314984 3.986061 4.811913 33 H 4.123141 4.470983 3.660391 5.449164 5.722575 34 H 2.941985 4.210031 4.681578 4.229804 5.209819 35 H 4.550982 3.774201 4.071747 5.567050 4.933113 36 H 3.380560 2.959065 5.335416 4.155619 3.803334 37 H 4.574038 4.589828 4.289917 5.531744 5.540668 38 H 3.962585 2.851110 4.918149 5.012436 4.165157 39 H 3.355098 1.083637 6.547185 3.873186 2.148312 40 H 2.153584 3.872220 8.656705 1.082682 3.413417 41 H 3.839240 2.167384 8.869587 3.400585 1.083204 42 H 3.335804 4.693567 7.095718 3.997744 5.204798 43 H 7.568043 8.282257 2.213722 8.915186 9.545095 44 H 5.408746 4.672476 8.125416 5.877652 5.188090 45 H 9.249415 9.498256 2.735435 10.614262 10.840246 46 H 7.331050 6.551328 2.673530 8.582166 7.912583 47 H 11.258039 11.134444 4.655150 12.619846 12.511564 48 H 9.762369 8.771807 4.633910 10.984362 10.096420 21 22 23 24 25 21 C 0.000000 22 C 6.838256 0.000000 23 C 4.756461 8.826327 0.000000 24 C 7.935232 2.536643 9.768460 0.000000 25 C 2.091578 7.702562 5.217700 8.163452 0.000000 26 C 9.018967 3.022459 11.072256 1.401382 9.328778 27 C 8.101239 3.766800 9.714267 1.400870 7.981424 28 C 10.095428 4.404268 12.175053 2.421977 10.203100 29 C 9.282137 4.948112 10.949103 2.422060 8.982979 30 C 10.213405 5.202954 12.118628 2.791746 10.045139 31 C 11.475816 6.616689 13.395642 4.229677 11.164182 32 H 4.769693 4.230429 4.838909 5.697232 5.924828 33 H 3.245657 3.817516 6.102001 4.693307 3.888715 34 H 2.642700 4.445476 5.187964 5.972882 4.134719 35 H 6.321383 4.870236 5.693585 4.863807 6.510941 36 H 5.984381 5.798429 4.302173 6.375500 6.461832 37 H 6.875079 4.677667 5.930520 5.330719 7.535808 38 H 3.770799 5.622389 5.056712 5.623466 3.250872 39 H 4.680224 7.217212 3.372223 7.354248 4.237596 40 H 4.581633 8.524839 2.163075 9.987078 5.829764 41 H 5.641546 9.388887 2.141564 9.781117 5.299644 42 H 1.081186 6.862557 4.882218 8.274513 3.152496 43 H 7.558068 1.079927 9.796983 2.941677 8.488643 44 H 3.135929 8.551829 5.751153 8.775420 1.080509 45 H 9.163352 2.726802 11.317340 2.162019 9.695058 46 H 7.456013 4.031235 8.803510 2.146726 7.219839 47 H 10.969779 5.068012 13.169671 3.406306 11.139769 48 H 9.611440 5.890370 11.100866 3.406729 9.087334 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805471 6.152677 8.075682 7.531698 8.391814 33 H 5.793274 4.972814 6.892865 6.217168 7.074006 34 H 7.003633 6.440692 8.236104 7.762000 8.569146 35 H 6.184246 4.662811 7.124723 5.846192 6.978709 36 H 7.651239 6.349692 8.708959 7.585277 8.679090 37 H 6.461412 5.534543 7.555054 6.775302 7.690655 38 H 6.962301 5.267894 7.825219 6.357921 7.561309 39 H 8.745042 6.945641 9.631556 8.025263 9.310996 40 H 11.157991 10.231121 12.393784 11.563105 12.578307 41 H 11.162381 9.422314 12.094453 10.502095 11.793570 42 H 9.288496 8.601839 10.444558 9.837415 10.692819 43 H 2.915972 4.304295 4.246651 5.302448 5.276826 44 H 9.947465 8.449405 10.720980 9.342027 10.443099 45 H 1.084498 3.404068 2.133928 3.875384 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801039 0.000000 33 H 8.399671 3.328936 0.000000 34 H 9.947861 2.561949 1.782522 0.000000 35 H 8.227288 3.061646 4.270120 4.699882 0.000000 36 H 9.963680 2.502272 4.748165 4.521652 1.777465 37 H 9.003251 2.488043 4.909282 4.831444 1.774747 38 H 8.741830 4.038729 2.568320 3.507204 3.450936 39 H 10.467987 4.301460 4.513821 4.670690 3.444663 40 H 13.943346 4.520779 6.127509 4.696195 6.453118 41 H 12.943765 5.786152 6.577149 6.217227 5.484356 42 H 12.001919 4.678389 3.636351 2.534595 6.707224 43 H 6.618875 5.166486 4.632374 5.207313 5.932836 44 H 11.474046 6.864975 4.778353 5.186518 7.124869 45 H 4.587330 6.825724 5.997466 7.007477 6.639685 46 H 4.600625 5.592864 4.469478 5.940946 3.822400 47 H 2.674412 8.950993 7.787415 9.076072 8.139453 48 H 2.673186 8.068158 6.702970 8.301948 6.074534 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964141 4.801387 0.000000 39 H 3.096300 4.633126 2.389497 0.000000 40 H 4.974684 6.200459 5.988234 4.955803 0.000000 41 H 4.460775 6.230385 4.724364 2.501722 4.297704 42 H 6.205000 6.991411 4.582128 5.346050 4.212789 43 H 6.842651 5.654775 6.600728 8.272170 9.365811 44 H 7.148666 8.296915 3.767892 4.598401 6.605092 45 H 7.950945 6.661187 7.482216 9.248834 11.196950 46 H 5.533673 4.945244 4.346790 5.923815 9.469203 47 H 9.689215 8.460581 8.859412 10.691135 13.301593 48 H 7.840795 7.199009 6.450560 8.003912 11.903158 41 42 43 44 45 41 H 0.000000 42 H 6.127659 0.000000 43 H 10.431284 7.513860 0.000000 44 H 5.502423 4.168940 9.341221 0.000000 45 H 11.600553 9.311147 2.266855 10.393050 0.000000 46 H 8.400468 8.023934 4.774209 7.656198 4.295454 47 H 13.147572 11.272126 4.702541 11.668152 2.461193 48 H 10.446461 10.257193 6.322337 9.331904 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617340 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300111553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 0.000000 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000003049 -0.000002041 2 9 0.000000489 -0.000002399 -0.000000105 3 9 -0.000000261 0.000001301 0.000000701 4 8 -0.000000445 0.000001396 0.000000660 5 7 -0.000000109 -0.000001177 0.000002858 6 7 0.000000157 -0.000000229 -0.000001398 7 7 -0.000000059 0.000000389 0.000003792 8 7 0.000000294 -0.000000927 0.000005528 9 7 -0.000000375 0.000002838 -0.000001196 10 6 0.000000275 -0.000000064 0.000000333 11 6 0.000000173 -0.000000392 -0.000001474 12 6 0.000000271 -0.000001452 0.000001448 13 6 -0.000000084 0.000000444 0.000000324 14 6 -0.000000034 0.000000941 -0.000002805 15 6 0.000000383 -0.000001119 -0.000001708 16 6 0.000000055 -0.000000950 0.000000413 17 6 -0.000000582 0.000001958 0.000000514 18 6 0.000000224 -0.000000943 -0.000001958 19 6 0.000000043 -0.000000579 0.000000140 20 6 -0.000000588 0.000002227 0.000000893 21 6 -0.000000010 -0.000002007 0.000004058 22 6 0.000000873 -0.000002933 -0.000001859 23 6 -0.000000155 0.000000988 0.000000486 24 6 0.000000171 -0.000000305 -0.000001607 25 6 -0.000000651 -0.000000332 0.000005253 26 6 0.000000328 -0.000001127 -0.000002040 27 6 -0.000000272 0.000001258 -0.000001027 28 6 0.000000174 -0.000000253 -0.000001996 29 6 -0.000000157 0.000002057 -0.000000827 30 6 0.000000114 0.000001409 -0.000001556 31 6 -0.000000879 0.000001867 -0.000001047 32 1 0.000000413 -0.000001436 -0.000001935 33 1 0.000000188 -0.000001402 0.000001614 34 1 0.000000426 -0.000002632 0.000001033 35 1 -0.000000265 0.000002021 -0.000002380 36 1 -0.000000134 0.000001463 -0.000002680 37 1 0.000000112 0.000000687 -0.000004021 38 1 -0.000000416 0.000001586 0.000001895 39 1 -0.000000590 0.000002883 0.000000870 40 1 0.000000355 -0.000001588 0.000000119 41 1 -0.000000768 0.000003475 0.000001058 42 1 0.000000412 -0.000003132 0.000003492 43 1 0.000000946 -0.000003730 -0.000002056 44 1 -0.000000566 0.000001006 0.000006242 45 1 0.000000642 -0.000002337 -0.000002460 46 1 -0.000000353 0.000001911 -0.000000773 47 1 0.000000330 -0.000000942 -0.000002223 48 1 -0.000000687 0.000003334 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000098 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -8.19D-12 DEPred=-1.80D-11 R= 4.54D-01 Trust test= 4.54D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.76656350D-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: 0.33747 0.66253 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 -0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 -0.00000 0.00000 1.56117 A2 1.87576 0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 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1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 -0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 -0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06351 -0.00000 -0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 0.00000 -0.00000 0.00000 -0.00000 2.07644 A47 2.20326 -0.00000 0.00000 -0.00000 0.00000 2.20326 A48 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 -0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 0.00000 -0.00000 0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 0.00000 2.12463 A53 2.09171 0.00000 -0.00000 0.00000 0.00000 2.09171 A54 1.92501 -0.00000 -0.00000 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2.07700 0.00000 -0.00000 0.00000 -0.00000 2.07700 A74 2.10043 0.00000 0.00000 -0.00000 0.00000 2.10043 A75 2.08681 0.00000 0.00000 -0.00000 0.00000 2.08681 A76 2.10246 -0.00000 -0.00000 0.00000 -0.00000 2.10246 A77 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 0.00000 0.00000 -0.00000 0.00000 2.08713 A79 2.10315 -0.00000 -0.00000 0.00000 -0.00000 2.10315 A80 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 -0.00000 -0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00622 0.00000 -0.00000 -0.00000 -0.00000 0.00622 D2 -3.13846 0.00000 0.00000 -0.00000 0.00000 -3.13845 D3 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12664 -0.00000 0.00000 0.00000 0.00000 3.12664 D5 -2.90048 0.00000 -0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 -0.00000 -0.00000 0.00000 -0.00000 -0.82161 D7 1.30043 -0.00000 -0.00000 0.00000 -0.00000 1.30043 D8 3.02896 0.00000 0.00001 -0.00000 0.00001 3.02896 D9 0.01400 -0.00000 -0.00000 -0.00000 -0.00000 0.01399 D10 -1.01984 0.00000 0.00001 -0.00000 0.00001 -1.01983 D11 1.05756 0.00000 0.00001 -0.00000 0.00001 1.05757 D12 3.12687 0.00000 0.00001 -0.00000 0.00001 3.12688 D13 1.96655 0.00000 0.00002 -0.00000 0.00001 1.96656 D14 -2.23923 0.00000 0.00002 -0.00000 0.00002 -2.23922 D15 -0.16992 0.00000 0.00002 -0.00000 0.00001 -0.16991 D16 -0.01981 -0.00000 0.00000 -0.00000 0.00000 -0.01981 D17 3.12901 0.00000 0.00000 0.00000 0.00000 3.12901 D18 -3.01907 -0.00000 -0.00001 -0.00000 -0.00001 -3.01908 D19 0.12974 -0.00000 -0.00001 0.00000 -0.00001 0.12974 D20 -0.00440 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D21 3.14041 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D22 -0.00052 0.00000 0.00000 -0.00000 0.00000 -0.00052 D23 -3.13490 0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D25 3.13233 -0.00000 0.00000 -0.00000 0.00000 3.13233 D26 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D27 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D30 -0.92926 0.00000 0.00001 -0.00000 0.00001 -0.92925 D31 1.22417 0.00000 0.00001 -0.00000 0.00001 1.22418 D32 -3.00952 -0.00000 0.00001 -0.00000 0.00001 -3.00951 D33 -2.99534 0.00000 0.00001 -0.00000 0.00001 -2.99534 D34 -0.84191 0.00000 0.00001 -0.00000 0.00001 -0.84191 D35 1.20758 0.00000 0.00001 -0.00000 0.00000 1.20759 D36 1.16468 0.00000 0.00001 -0.00000 0.00001 1.16469 D37 -2.96507 0.00000 0.00001 -0.00000 0.00001 -2.96507 D38 -0.91558 -0.00000 0.00001 -0.00000 0.00001 -0.91557 D39 1.29046 -0.00000 -0.00000 -0.00000 -0.00000 1.29046 D40 -0.78996 0.00000 -0.00000 -0.00000 -0.00000 -0.78996 D41 -2.90126 0.00000 -0.00000 -0.00000 -0.00000 -2.90126 D42 -2.94496 -0.00000 -0.00000 -0.00000 -0.00000 -2.94496 D43 1.25780 -0.00000 -0.00000 -0.00000 -0.00000 1.25780 D44 -0.85350 -0.00000 -0.00000 -0.00000 -0.00000 -0.85350 D45 -0.83213 0.00000 -0.00000 -0.00000 -0.00000 -0.83213 D46 -2.91256 0.00000 -0.00000 -0.00000 -0.00000 -2.91256 D47 1.25933 0.00000 -0.00000 -0.00000 -0.00000 1.25933 D48 -3.04282 0.00000 0.00000 -0.00000 0.00000 -3.04282 D49 0.09997 0.00000 0.00000 -0.00000 0.00000 0.09997 D50 1.18202 -0.00000 0.00000 -0.00000 0.00000 1.18202 D51 -1.95838 -0.00000 0.00000 -0.00000 0.00000 -1.95838 D52 -0.93680 0.00000 0.00000 -0.00000 0.00000 -0.93679 D53 2.20599 0.00000 0.00000 -0.00000 0.00000 2.20599 D54 1.10601 -0.00000 0.00000 -0.00000 0.00000 1.10601 D55 -0.99516 -0.00000 0.00000 -0.00000 0.00000 -0.99516 D56 -3.08743 -0.00000 0.00000 -0.00000 0.00000 -3.08743 D57 -1.06322 0.00000 0.00000 -0.00000 0.00000 -1.06322 D58 3.11880 0.00000 0.00000 -0.00000 0.00000 3.11880 D59 1.02653 0.00000 0.00000 -0.00000 0.00000 1.02653 D60 -3.12899 0.00000 0.00000 -0.00000 0.00000 -3.12899 D61 1.05303 0.00000 0.00000 -0.00000 0.00000 1.05303 D62 -1.03925 -0.00000 0.00000 -0.00000 0.00000 -1.03925 D63 1.86188 -0.00000 0.00000 -0.00000 -0.00000 1.86188 D64 -1.28314 -0.00000 0.00000 -0.00000 0.00000 -1.28314 D65 -2.25657 -0.00000 0.00000 -0.00000 -0.00000 -2.25657 D66 0.88159 0.00000 0.00000 -0.00000 0.00000 0.88159 D67 -0.17301 -0.00000 0.00000 -0.00000 -0.00000 -0.17301 D68 2.96515 0.00000 0.00000 -0.00000 0.00000 2.96515 D69 0.00758 -0.00000 -0.00000 0.00000 -0.00000 0.00758 D70 3.14040 -0.00000 -0.00000 0.00000 -0.00000 3.14040 D71 -3.13515 0.00000 -0.00000 0.00000 -0.00000 -3.13515 D72 -0.00233 -0.00000 -0.00000 0.00000 -0.00000 -0.00233 D73 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D74 0.00769 0.00000 0.00000 -0.00000 0.00000 0.00769 D75 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D76 -3.13277 0.00000 0.00000 -0.00000 0.00000 -3.13277 D77 3.13594 -0.00000 0.00000 -0.00000 0.00000 3.13594 D78 -0.00404 -0.00000 0.00000 -0.00000 0.00000 -0.00404 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13698 0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D82 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13407 0.00000 0.00000 -0.00000 0.00000 3.13407 D84 -0.00699 -0.00000 -0.00000 -0.00000 -0.00000 -0.00699 D85 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00515 D86 -3.12667 0.00000 -0.00000 -0.00000 -0.00000 -3.12668 D87 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95734 -0.00000 -0.00003 -0.00000 -0.00003 -2.95737 D90 0.18432 -0.00000 -0.00003 -0.00000 -0.00003 0.18429 D91 0.19237 -0.00000 -0.00003 -0.00000 -0.00003 0.19234 D92 -2.94915 -0.00000 -0.00003 -0.00000 -0.00003 -2.94918 D93 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D94 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D95 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D96 3.13855 -0.00000 0.00000 -0.00000 0.00000 3.13855 D97 3.14004 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3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13413 0.00000 0.00000 0.00000 0.00000 3.13413 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.809168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550194 2.613106 2 9 0 -3.555648 -0.925089 1.740144 3 9 0 -6.938555 -0.986896 -1.491910 4 8 0 -0.783421 0.307311 -1.221379 5 7 0 -2.204379 2.004693 0.784817 6 7 0 1.569350 -1.036720 0.238602 7 7 0 -1.995121 2.742751 -0.324893 8 7 0 -3.830457 3.466158 0.764889 9 7 0 8.697241 0.779508 -1.731532 10 6 0 -1.506738 -0.179280 -0.116392 11 6 0 -0.867488 -1.537572 0.291256 12 6 0 -1.388238 0.834167 1.047371 13 6 0 -2.976243 -0.397444 -0.489809 14 6 0 -0.783586 -2.491010 -0.903373 15 6 0 0.498886 -1.349163 0.899713 16 6 0 -3.934665 -0.764757 0.452933 17 6 0 -3.420143 -0.237108 -1.803066 18 6 0 2.669329 -0.932454 1.066497 19 6 0 -5.270031 -0.968957 0.152463 20 6 0 -4.751843 -0.432963 -2.158344 21 6 0 -3.307335 2.438445 1.413096 22 6 0 2.416521 -1.173420 2.389558 23 6 0 -5.651654 -0.795624 -1.169350 24 6 0 3.974140 -0.574152 0.479253 25 6 0 -2.994044 3.608058 -0.292352 26 6 0 5.158272 -0.666156 1.223053 27 6 0 4.034651 -0.132422 -0.848772 28 6 0 6.375582 -0.316856 0.660482 29 6 0 5.247501 0.217886 -1.422746 30 6 0 6.421319 0.127328 -0.666647 31 6 0 7.682011 0.488567 -1.256399 32 1 0 -1.519264 -1.969136 1.058034 33 1 0 -0.343992 1.144545 1.132581 34 1 0 -1.719516 0.407346 1.993893 35 1 0 -0.125528 -2.073236 -1.665996 36 1 0 -1.773737 -2.651087 -1.336032 37 1 0 -0.383459 -3.455154 -0.582713 38 1 0 -1.026872 1.242053 -1.341371 39 1 0 -2.694935 0.040146 -2.559024 40 1 0 -5.980309 -1.249827 0.919808 41 1 0 -5.093295 -0.309513 -3.178884 42 1 0 -3.675470 1.985328 2.323109 43 1 0 3.095857 -1.143119 3.228501 44 1 0 -3.115534 4.364856 -1.053928 45 1 0 5.135475 -1.024306 2.246451 46 1 0 3.117873 -0.065360 -1.422422 47 1 0 7.289713 -0.391256 1.238494 48 1 0 5.291220 0.561899 -2.449994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445421 0.000000 3 F 8.741160 4.679107 0.000000 4 O 4.531012 4.239654 6.295540 0.000000 5 N 4.975591 3.364848 6.045288 2.987482 0.000000 6 N 2.561240 5.341600 8.682257 3.077904 4.877456 7 N 5.885726 4.489173 6.301566 2.864135 1.349064 8 N 7.045218 4.506627 5.880739 4.817468 2.186414 9 N 9.345179 12.848793 15.737080 9.506113 11.255151 10 C 3.802542 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114581 6.351439 2.387200 3.818183 12 C 3.569836 2.876210 6.369476 2.406368 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826784 14 C 3.953194 4.138190 6.363362 2.816333 5.007993 15 C 1.744521 4.162381 7.820909 2.981149 4.309199 16 C 5.225502 1.351396 3.585403 3.725988 3.282361 17 C 6.219726 3.611927 3.610847 2.754461 3.633303 18 C 2.534988 6.261325 9.942828 4.323526 5.697298 19 C 6.536949 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144186 4.592814 21 C 5.820440 3.388507 5.775619 4.225202 1.341412 22 C 1.715252 6.012505 10.130055 5.046886 5.833379 23 C 7.480780 3.588196 1.340426 4.991880 4.852242 24 C 3.981018 7.642690 11.096970 5.128695 6.702082 25 C 7.009157 4.999586 6.173468 4.079813 2.086778 26 C 4.698377 8.733089 12.401899 6.498200 7.844369 27 C 4.972932 8.058749 11.025198 4.852424 6.794216 28 C 6.073655 10.008245 13.503629 7.428480 8.889364 29 C 6.290340 9.423677 12.245662 6.034946 7.974743 30 C 6.755903 10.316981 13.431634 7.228306 8.946168 31 C 8.189586 11.715915 14.696713 8.467445 10.208130 32 H 2.789341 2.387921 6.069243 3.304451 4.041701 33 H 3.266238 3.868753 7.410752 2.536767 2.078902 34 H 3.217804 2.282795 6.429082 3.350262 2.061184 35 H 4.400589 4.968476 6.901288 2.509485 5.192073 36 H 4.818523 3.951852 5.428551 3.121857 5.134175 37 H 3.891712 4.675434 7.063159 3.837188 5.915727 38 H 5.159542 4.537284 6.319720 0.973349 2.547316 39 H 6.419033 4.489471 4.494647 2.348310 3.909139 40 H 6.954456 2.580191 2.608400 5.832409 4.986759 41 H 8.326222 5.190388 2.590311 4.773605 5.423312 42 H 5.678124 2.970645 5.834056 4.872687 2.128573 43 H 2.451376 6.819477 11.090360 6.078978 6.631200 44 H 7.964952 5.998671 6.591553 4.682996 3.127547 45 H 4.424011 8.706424 12.639578 6.988017 8.073702 46 H 4.904942 7.434840 10.098802 3.924207 6.122368 47 H 6.774501 10.870073 14.500120 8.468439 9.802254 48 H 7.116498 9.901286 12.364631 6.202869 8.290336 6 7 8 9 10 6 N 0.000000 7 N 5.225646 0.000000 8 N 7.050588 2.253753 0.000000 9 N 7.614916 10.961731 13.053483 0.000000 10 C 3.213026 2.969891 4.411977 10.375410 0.000000 11 C 2.488333 4.469044 5.834451 10.047117 1.555562 12 C 3.591887 2.427778 3.601611 10.461462 1.547727 13 C 4.647759 3.294028 4.151068 11.798191 1.531822 14 C 2.992553 5.403213 6.895968 10.063211 2.546838 15 C 1.296371 4.946058 6.476782 8.869482 2.534487 16 C 5.514896 4.082825 4.243679 12.912075 2.561590 17 C 5.450030 3.618735 4.525143 12.160165 2.551340 18 C 1.380665 6.099195 7.854042 6.862617 4.405227 19 C 6.840259 4.972895 4.702944 14.201805 3.854640 20 C 6.787293 4.587616 4.959575 13.510370 3.842477 21 C 6.102316 2.198889 1.322884 12.520008 3.526183 22 C 2.315814 6.493629 7.949212 7.761749 4.760258 23 C 7.360934 5.157852 5.022033 14.446033 4.320756 24 C 2.460670 6.876086 8.793033 5.387732 5.527272 25 C 6.533026 1.321992 1.355537 12.114375 4.072710 26 C 3.739896 8.073896 9.903695 4.831544 6.815682 27 C 2.842155 6.700687 8.798500 4.832249 5.589773 28 C 4.878121 8.966651 10.885097 3.509109 7.921707 29 C 4.226453 7.748277 9.886675 3.508771 6.890867 30 C 5.071104 8.820073 10.876397 2.595985 7.953042 31 C 6.475041 9.979776 12.061865 1.158054 9.283250 32 H 3.328724 4.933640 5.913540 10.941376 2.140798 33 H 3.036115 2.721161 4.204821 9.491064 2.159728 34 H 3.997875 3.302551 3.914442 11.069151 2.200615 35 H 2.752175 5.337384 7.093701 9.272739 2.809997 36 H 4.032603 5.492258 6.787095 11.025733 2.769232 37 H 3.215096 6.409209 7.848719 10.085200 3.494362 38 H 3.798616 2.054952 4.152477 9.742923 1.936758 39 H 5.212531 3.575634 4.906665 11.446094 2.725145 40 H 7.583324 5.776823 5.185207 15.052517 4.715148 41 H 7.523222 5.201948 5.603908 13.908978 4.717967 42 H 6.402036 3.226326 2.155210 13.075859 3.916642 43 H 3.358726 7.324250 8.676903 7.724890 5.770717 44 H 7.266071 2.101914 2.151016 12.363475 4.910841 45 H 4.092537 8.464509 10.136431 5.635980 7.100429 46 H 2.469912 5.935719 8.095384 5.651433 4.806841 47 H 5.842856 9.923422 11.779734 3.488965 8.902707 48 H 4.861734 7.897021 10.098277 3.487767 7.225461 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059706 0.000000 15 C 1.507547 2.889632 3.861743 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840418 4.494165 17 C 3.548724 3.660773 1.395492 3.583428 4.888811 18 C 3.671000 4.425513 5.880544 4.269907 2.216367 19 C 4.441281 4.372692 2.449614 4.853826 5.829524 20 C 4.723231 4.816229 2.436807 4.643013 6.145022 21 C 4.797925 2.527923 3.431171 6.002905 5.394150 22 C 3.914102 4.506447 6.162369 4.777041 2.434717 23 C 5.056886 5.074129 2.788933 5.161702 6.512801 24 C 4.940129 5.573259 7.019838 5.312434 3.585361 25 C 5.598244 3.473894 4.010405 6.515988 6.180261 26 C 6.159334 6.718529 8.317237 6.569434 4.720267 27 C 5.225425 5.825580 7.025078 5.364823 4.127867 28 C 7.354491 7.858209 9.422648 7.643709 5.971469 29 C 6.588818 7.107342 8.299335 6.631883 5.513510 30 C 7.537651 8.026623 9.413864 7.669576 6.301486 31 C 8.921569 9.364626 10.722455 8.981583 7.721615 32 H 1.094993 2.806384 2.643638 2.158864 2.117160 33 H 2.859306 1.092724 3.455231 4.189943 2.642585 34 H 2.721696 1.089874 2.897555 4.203639 3.033787 35 H 2.160619 4.172504 3.509739 1.090490 2.738071 36 H 2.170086 4.239837 2.690915 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722373 38 H 3.227567 2.450111 2.685731 3.766536 3.750306 39 H 3.735352 3.917143 2.133605 3.577875 4.908517 40 H 5.159342 5.044444 3.426075 5.645392 6.479988 41 H 5.604234 5.735563 3.423560 5.339520 6.999165 42 H 4.942065 2.860788 3.752203 6.229830 5.529027 43 H 4.948849 5.364149 7.159068 5.825742 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037809 45 H 6.334177 6.888436 8.583708 6.863519 4.839131 46 H 4.581179 5.216710 6.174001 4.623265 3.728210 47 H 8.291636 8.766129 10.410423 8.612475 6.866417 48 H 7.060589 7.544591 8.550650 6.972487 6.151354 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634554 6.767538 0.000000 19 C 1.383902 2.789585 7.991885 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402346 4.185093 6.870487 4.129378 4.804870 22 C 6.652449 7.247167 1.368381 8.008089 8.521568 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911145 7.745838 1.475048 9.258367 9.116996 25 C 4.534504 4.153205 7.384884 5.130989 4.785565 26 C 9.126024 9.106629 2.508040 10.487486 10.473710 27 C 8.099646 7.516355 2.484434 9.395710 8.888631 28 C 10.322058 10.101073 3.778905 11.674915 11.479497 29 C 9.423159 8.687906 3.763852 10.700858 10.047466 30 C 10.454458 9.913559 4.266657 11.771171 11.286214 31 C 11.808463 11.139267 5.704571 13.109716 12.500537 32 H 2.766014 3.846967 4.314985 3.986059 4.811910 33 H 4.123140 4.470984 3.660382 5.449164 5.722575 34 H 2.941984 4.210030 4.681568 4.229803 5.209818 35 H 4.550989 3.774208 4.071747 5.567059 4.933122 36 H 3.380569 2.959066 5.335418 4.155629 3.803339 37 H 4.574043 4.589830 4.289921 5.531750 5.540671 38 H 3.962584 2.851110 4.918151 5.012435 4.165157 39 H 3.355098 1.083637 6.547189 3.873186 2.148312 40 H 2.153584 3.872220 8.656701 1.082682 3.413417 41 H 3.839240 2.167384 8.869591 3.400585 1.083204 42 H 3.335822 4.693584 7.095702 3.997766 5.204818 43 H 7.568036 8.282257 2.213722 8.915180 9.545093 44 H 5.408746 4.672479 8.125412 5.877652 5.188092 45 H 9.249406 9.498256 2.735435 10.614255 10.840247 46 H 7.331058 6.551339 2.673530 8.582173 7.912594 47 H 11.258031 11.134445 4.655151 12.619840 12.511567 48 H 9.762375 8.771818 4.633910 10.984368 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756476 8.826324 0.000000 24 C 7.935217 2.536644 9.768462 0.000000 25 C 2.091578 7.702557 5.217703 8.163445 0.000000 26 C 9.018933 3.022458 11.072256 1.401382 9.328752 27 C 8.101244 3.766802 9.714273 1.400870 7.981437 28 C 10.095395 4.404267 12.175053 2.421977 10.203075 29 C 9.282139 4.948114 10.949109 2.422060 8.982990 30 C 10.213388 5.202955 12.118632 2.791747 10.045130 31 C 11.475798 6.616690 13.395646 4.229677 11.164173 32 H 4.769700 4.230428 4.838906 5.697232 5.924830 33 H 3.245653 3.817510 6.102001 4.693295 3.888715 34 H 2.642699 4.445466 5.187963 5.972871 4.134719 35 H 6.321390 4.870235 5.693595 4.863807 6.510944 36 H 5.984394 5.798430 4.302182 6.375501 6.461835 37 H 6.875087 4.677669 5.930525 5.330723 7.535810 38 H 3.770803 5.622392 5.056711 5.623468 3.250875 39 H 4.680236 7.217215 3.372224 7.354254 4.237601 40 H 4.581645 8.524832 2.163075 9.987075 5.829764 41 H 5.641561 9.388888 2.141564 9.781123 5.299649 42 H 1.081186 6.862540 4.882240 8.274495 3.152496 43 H 7.558053 1.079927 9.796979 2.941678 8.488638 44 H 3.135929 8.551825 5.751154 8.775415 1.080509 45 H 9.163305 2.726798 11.317338 2.162019 9.695019 46 H 7.456038 4.031238 8.803519 2.146726 7.219874 47 H 10.969736 5.068010 13.169670 3.406306 11.139733 48 H 9.611454 5.890373 11.100875 3.406729 9.087360 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805474 6.152674 8.075685 7.531696 8.391815 33 H 5.793249 4.972818 6.892841 6.217169 7.073994 34 H 7.003611 6.440693 8.236083 7.762000 8.569135 35 H 6.184255 4.662799 7.124732 5.846182 6.978710 36 H 7.651249 6.349682 8.708967 7.585269 8.679091 37 H 6.461430 5.534530 7.555070 6.775292 7.690658 38 H 6.962294 5.267907 7.825212 6.357932 7.561311 39 H 8.745046 6.945651 9.631561 8.025273 9.311004 40 H 11.157984 10.231123 12.393778 11.563107 12.578306 41 H 11.162386 9.422323 12.094459 10.502106 11.793579 42 H 9.288459 8.601840 10.444521 9.837412 10.692799 43 H 2.915969 4.304300 4.246649 5.302452 5.276828 44 H 9.947441 8.449422 10.720957 9.342041 10.443093 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801039 0.000000 33 H 8.399658 3.328938 0.000000 34 H 9.947849 2.561952 1.782522 0.000000 35 H 8.227288 3.061646 4.270115 4.699880 0.000000 36 H 9.963681 2.502273 4.748163 4.521654 1.777465 37 H 9.003254 2.488043 4.909280 4.831444 1.774747 38 H 8.741830 4.038729 2.568321 3.507204 3.450934 39 H 10.467995 4.301456 4.513821 4.670689 3.444668 40 H 13.943345 4.520778 6.127508 4.696194 6.453127 41 H 12.943775 5.786149 6.577150 6.217226 5.484365 42 H 12.001897 4.678399 3.636346 2.534594 6.707234 43 H 6.618877 5.166486 4.632370 5.207303 5.932835 44 H 11.474039 6.864977 4.778354 5.186518 7.124871 45 H 4.587329 6.825730 5.997431 7.007446 6.639702 46 H 4.600625 5.592859 4.469499 5.940959 3.822374 47 H 2.674412 8.950997 7.787384 9.076045 8.139466 48 H 2.673186 8.068154 6.702980 8.301954 6.074517 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964136 4.801385 0.000000 39 H 3.096296 4.633126 2.389497 0.000000 40 H 4.974695 6.200466 5.988233 4.955803 0.000000 41 H 4.460778 6.230387 4.724363 2.501723 4.297704 42 H 6.205018 6.991422 4.582133 5.346064 4.212809 43 H 6.842652 5.654776 6.600732 8.272172 9.365801 44 H 7.148668 8.296917 3.767894 4.598405 6.605091 45 H 7.950963 6.661218 7.482203 9.248836 11.196941 46 H 5.533652 4.945214 4.346816 5.923828 9.469209 47 H 9.689228 8.460604 8.859401 10.691139 13.301586 48 H 7.840779 7.198989 6.450577 8.003924 11.903163 41 42 43 44 45 41 H 0.000000 42 H 6.127679 0.000000 43 H 10.431284 7.513839 0.000000 44 H 5.502426 4.168940 9.341218 0.000000 45 H 11.600557 9.311096 2.266844 10.393012 0.000000 46 H 8.400479 8.023953 4.774216 7.656236 4.295454 47 H 13.147577 11.272079 4.702537 11.668117 2.461193 48 H 10.446473 10.257202 6.322342 9.331934 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617340 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6299509675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2591. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3074 375. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000830 -0.000003146 -0.000001986 2 9 0.000000479 -0.000002403 -0.000000152 3 9 -0.000000358 0.000001272 0.000000653 4 8 -0.000000361 0.000001424 0.000000684 5 7 -0.000000011 -0.000001153 0.000003105 6 7 0.000000263 -0.000000208 -0.000001638 7 7 -0.000000268 0.000000106 0.000004071 8 7 -0.000000132 -0.000001228 0.000005249 9 7 -0.000000477 0.000002752 -0.000001174 10 6 -0.000000075 -0.000000020 0.000000326 11 6 0.000000125 -0.000000440 -0.000001577 12 6 0.000000163 -0.000001308 0.000001464 13 6 -0.000000204 0.000000332 0.000000332 14 6 -0.000000056 0.000001006 -0.000002752 15 6 0.000000215 -0.000001095 -0.000001596 16 6 0.000000259 -0.000000845 0.000000096 17 6 -0.000000348 0.000001924 0.000000835 18 6 0.000000311 -0.000001138 -0.000001601 19 6 0.000000163 -0.000000604 0.000000318 20 6 -0.000000496 0.000002265 0.000000754 21 6 0.000000374 -0.000002073 0.000003908 22 6 0.000000717 -0.000002747 -0.000001961 23 6 -0.000000253 0.000000964 0.000000598 24 6 0.000000119 -0.000000304 -0.000001648 25 6 -0.000000400 0.000000203 0.000005296 26 6 0.000000391 -0.000001154 -0.000002019 27 6 -0.000000207 0.000001344 -0.000001073 28 6 0.000000226 -0.000000365 -0.000001904 29 6 -0.000000412 0.000002132 -0.000000954 30 6 -0.000000175 0.000001270 -0.000001354 31 6 -0.000000369 0.000002091 -0.000001244 32 1 0.000000451 -0.000001431 -0.000001934 33 1 0.000000202 -0.000001431 0.000001605 34 1 0.000000488 -0.000002581 0.000001003 35 1 -0.000000262 0.000002007 -0.000002398 36 1 -0.000000124 0.000001479 -0.000002672 37 1 0.000000118 0.000000654 -0.000004014 38 1 -0.000000411 0.000001545 0.000001867 39 1 -0.000000666 0.000002890 0.000000842 40 1 0.000000316 -0.000001597 0.000000100 41 1 -0.000000805 0.000003475 0.000001002 42 1 0.000000423 -0.000003128 0.000003457 43 1 0.000000881 -0.000003725 -0.000002114 44 1 -0.000000597 0.000001034 0.000006215 45 1 0.000000648 -0.000002409 -0.000002460 46 1 -0.000000362 0.000001977 -0.000000759 47 1 0.000000334 -0.000001010 -0.000002254 48 1 -0.000000667 0.000003396 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000045 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -3.14D-11 DEPred=-3.81D-11 R= 8.24D-01 Trust test= 8.24D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.36148605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58851 0.41149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 -0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 -0.00000 0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63073 0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 0.00000 -0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 -0.00000 0.00000 0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 -0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 0.00000 2.04759 R47 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 -0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 -0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 -0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 -0.00000 -0.00000 0.00000 0.00000 1.92743 A22 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 -0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 -0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.904660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758158 -1.550198 2.613104 2 9 0 -3.555646 -0.925081 1.740147 3 9 0 -6.938560 -0.986898 -1.491898 4 8 0 -0.783425 0.307302 -1.221388 5 7 0 -2.204374 2.004693 0.784806 6 7 0 1.569348 -1.036723 0.238602 7 7 0 -1.995121 2.742743 -0.324910 8 7 0 -3.830440 3.466171 0.764889 9 7 0 8.697238 0.779523 -1.731522 10 6 0 -1.506739 -0.179284 -0.116397 11 6 0 -0.867489 -1.537576 0.291253 12 6 0 -1.388234 0.834167 1.047362 13 6 0 -2.976245 -0.397448 -0.489809 14 6 0 -0.783587 -2.491016 -0.903374 15 6 0 0.498885 -1.349167 0.899711 16 6 0 -3.934665 -0.764754 0.452937 17 6 0 -3.420148 -0.237117 -1.803066 18 6 0 2.669326 -0.932456 1.066497 19 6 0 -5.270033 -0.968953 0.152471 20 6 0 -4.751848 -0.432972 -2.158340 21 6 0 -3.307318 2.438458 1.413096 22 6 0 2.416518 -1.173423 2.389558 23 6 0 -5.651658 -0.795626 -1.169342 24 6 0 3.974137 -0.574152 0.479255 25 6 0 -2.994037 3.608059 -0.292362 26 6 0 5.158272 -0.666175 1.223049 27 6 0 4.034646 -0.132399 -0.848762 28 6 0 6.375582 -0.316872 0.660481 29 6 0 5.247496 0.217913 -1.422734 30 6 0 6.421317 0.127336 -0.666640 31 6 0 7.682008 0.488579 -1.256391 32 1 0 -1.519266 -1.969138 1.058032 33 1 0 -0.343987 1.144543 1.132569 34 1 0 -1.719510 0.407349 1.993886 35 1 0 -0.125526 -2.073244 -1.665996 36 1 0 -1.773737 -2.651092 -1.336035 37 1 0 -0.383461 -3.455160 -0.582711 38 1 0 -1.026875 1.242043 -1.341383 39 1 0 -2.694941 0.040131 -2.559027 40 1 0 -5.980309 -1.249818 0.919819 41 1 0 -5.093303 -0.309526 -3.178880 42 1 0 -3.675447 1.985348 2.323115 43 1 0 3.095854 -1.143120 3.228501 44 1 0 -3.115529 4.364853 -1.053941 45 1 0 5.135476 -1.024345 2.246440 46 1 0 3.117867 -0.065321 -1.422408 47 1 0 7.289714 -0.391287 1.238488 48 1 0 5.291214 0.561945 -2.449976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445418 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531017 4.239654 6.295540 0.000000 5 N 4.975593 3.364846 6.045289 2.987482 0.000000 6 N 2.561240 5.341598 8.682259 3.077907 4.877451 7 N 5.885730 4.489168 6.301561 2.864133 1.349064 8 N 7.045218 4.506632 5.880758 4.817473 2.186414 9 N 9.345179 12.848787 15.737085 9.506114 11.255136 10 C 3.802544 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351439 2.387200 3.818183 12 C 3.569838 2.876209 6.369476 2.406368 1.450914 13 C 4.990258 2.363643 4.129355 2.416679 2.826785 14 C 3.953193 4.138197 6.363366 2.816331 5.007993 15 C 1.744521 4.162380 7.820909 2.981152 4.309198 16 C 5.225499 1.351396 3.585403 3.725988 3.282360 17 C 6.219725 3.611927 3.610847 2.754460 3.633305 18 C 2.534988 6.261321 9.942828 4.323530 5.697293 19 C 6.536945 2.337041 2.342702 4.862712 4.317486 20 C 7.373944 4.107466 2.352166 4.144185 4.592815 21 C 5.820438 3.388513 5.775636 4.225206 1.341412 22 C 1.715252 6.012500 10.130053 5.046891 5.833378 23 C 7.480777 3.588196 1.340426 4.991879 4.852242 24 C 3.981018 7.642686 11.096971 5.128698 6.702075 25 C 7.009160 4.999585 6.173474 4.079816 2.086778 26 C 4.698377 8.733086 12.401901 6.498206 7.844370 27 C 4.972932 8.058743 11.025200 4.852421 6.794195 28 C 6.073655 10.008242 13.503631 7.428486 8.889363 29 C 6.290339 9.423671 12.245665 6.034943 7.974722 30 C 6.755902 10.316977 13.431637 7.228308 8.946156 31 C 8.189585 11.715910 14.696717 8.467446 10.208116 32 H 2.789341 2.387924 6.069241 3.304451 4.041703 33 H 3.266242 3.868753 7.410753 2.536768 2.078902 34 H 3.217804 2.282794 6.429082 3.350262 2.061183 35 H 4.400588 4.968482 6.901296 2.509483 5.192072 36 H 4.818523 3.951862 5.428557 3.121852 5.134175 37 H 3.891711 4.675440 7.063162 3.837187 5.915727 38 H 5.159547 4.537283 6.319719 0.973349 2.547316 39 H 6.419033 4.489471 4.494647 2.348309 3.909141 40 H 6.954451 2.580191 2.608400 5.832409 4.986758 41 H 8.326220 5.190388 2.590311 4.773605 5.423314 42 H 5.678119 2.970656 5.834079 4.872692 2.128573 43 H 2.451377 6.819472 11.090358 6.078983 6.631198 44 H 7.964955 5.998669 6.591556 4.682998 3.127547 45 H 4.424011 8.706423 12.639578 6.988025 8.073713 46 H 4.904941 7.434832 10.098805 3.924199 6.122337 47 H 6.774501 10.870071 14.500122 8.468446 9.802258 48 H 7.116497 9.901279 12.364635 6.202863 8.290307 6 7 8 9 10 6 N 0.000000 7 N 5.225644 0.000000 8 N 7.050584 2.253753 0.000000 9 N 7.614916 10.961722 13.053462 0.000000 10 C 3.213026 2.969889 4.411983 10.375407 0.000000 11 C 2.488333 4.469043 5.834457 10.047118 1.555562 12 C 3.591882 2.427778 3.601612 10.461450 1.547727 13 C 4.647760 3.294024 4.151080 11.798191 1.531823 14 C 2.992554 5.403210 6.895977 10.063215 2.546839 15 C 1.296372 4.946058 6.476782 8.869482 2.534487 16 C 5.514896 4.082820 4.243690 12.912073 2.561590 17 C 5.450032 3.618731 4.525160 12.160169 2.551339 18 C 1.380665 6.099195 7.854034 6.862616 4.405227 19 C 6.840259 4.972890 4.702957 14.201805 3.854640 20 C 6.787295 4.587612 4.959594 13.510375 3.842477 21 C 6.102310 2.198889 1.322884 12.519986 3.526189 22 C 2.315814 6.493632 7.949206 7.761748 4.760259 23 C 7.360935 5.157847 5.022051 14.446036 4.320756 24 C 2.460670 6.876084 8.793021 5.387731 5.527271 25 C 6.533024 1.321992 1.355537 12.114360 4.072713 26 C 3.739895 8.073905 9.903693 4.831544 6.815683 27 C 2.842157 6.700669 8.798475 4.832249 5.589768 28 C 4.878120 8.966656 10.885091 3.509109 7.921708 29 C 4.226455 7.748258 9.886648 3.508771 6.890861 30 C 5.071104 8.820066 10.876379 2.595985 7.953040 31 C 6.475041 9.979767 12.061844 1.158054 9.283248 32 H 3.328724 4.933639 5.913547 10.941376 2.140798 33 H 3.036108 2.721164 4.204818 9.491049 2.159728 34 H 3.997869 3.302551 3.914442 11.069138 2.200615 35 H 2.752175 5.337381 7.093709 9.272742 2.809998 36 H 4.032603 5.492254 6.787106 11.025736 2.769231 37 H 3.215099 6.409206 7.848727 10.085207 3.494362 38 H 3.798618 2.054950 4.152481 9.742921 1.936758 39 H 5.212533 3.575632 4.906681 11.446100 2.725144 40 H 7.583324 5.776817 5.185218 15.052516 4.715148 41 H 7.523225 5.201945 5.603929 13.908986 4.717967 42 H 6.402030 3.226326 2.155210 13.075834 3.916650 43 H 3.358726 7.324253 8.676894 7.724887 5.770717 44 H 7.266069 2.101914 2.151016 12.363461 4.910843 45 H 4.092534 8.464527 10.136438 5.635980 7.100432 46 H 2.469916 5.935687 8.095349 5.651433 4.806832 47 H 5.842854 9.923433 11.779733 3.488965 8.902710 48 H 4.861736 7.896992 10.098241 3.487766 7.225453 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521270 2.530128 0.000000 14 C 1.530759 3.902283 3.059708 0.000000 15 C 1.507547 2.889630 3.861743 2.489914 0.000000 16 C 3.167170 3.064996 1.393648 3.840424 4.494164 17 C 3.548723 3.660773 1.395492 3.583429 4.888811 18 C 3.671000 4.425508 5.880544 4.269908 2.216367 19 C 4.441282 4.372692 2.449614 4.853832 5.829523 20 C 4.723230 4.816229 2.436807 4.643015 6.145022 21 C 4.797930 2.527923 3.431183 6.002913 5.394149 22 C 3.914102 4.506445 6.162368 4.777041 2.434717 23 C 5.056887 5.074129 2.788933 5.161706 6.512800 24 C 4.940130 5.573252 7.019838 5.312436 3.585361 25 C 5.598247 3.473894 4.010410 6.515992 6.180261 26 C 6.159333 6.718529 8.317238 6.569429 4.720266 27 C 5.225427 5.825562 7.025076 5.364833 4.127868 28 C 7.354491 7.858207 9.422650 7.643706 5.971469 29 C 6.588820 7.107324 8.299333 6.631893 5.513511 30 C 7.537651 8.026612 9.413864 7.669580 6.301486 31 C 8.921570 9.364614 10.722455 8.981587 7.721615 32 H 1.094993 2.806386 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642583 34 H 2.721696 1.089874 2.897555 4.203640 3.033783 35 H 2.160619 4.172503 3.509744 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750309 39 H 3.735349 3.917144 2.133605 3.577872 4.908517 40 H 5.159344 5.044444 3.426075 5.645399 6.479987 41 H 5.604233 5.735563 3.423560 5.339521 6.999166 42 H 4.942072 2.860788 3.752219 6.229841 5.529024 43 H 4.948849 5.364147 7.159067 5.825742 3.494276 44 H 6.457701 4.456991 4.797620 7.243175 7.037810 45 H 6.334174 6.888443 8.583710 6.863509 4.839129 46 H 4.581183 5.216684 6.173998 4.623282 3.728212 47 H 8.291634 8.766131 10.410426 8.612469 6.866416 48 H 7.060592 7.544568 8.550647 6.972501 6.151356 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634553 6.767539 0.000000 19 C 1.383902 2.789585 7.991884 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402357 4.185108 6.870478 4.129391 4.804886 22 C 6.652447 7.247167 1.368381 8.008086 8.521568 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911143 7.745840 1.475048 9.258366 9.116999 25 C 4.534507 4.153213 7.384881 5.130992 4.785573 26 C 9.126023 9.106632 2.508040 10.487485 10.473713 27 C 8.099643 7.516357 2.484433 9.395709 8.888635 28 C 10.322058 10.101077 3.778905 11.674915 11.479501 29 C 9.423156 8.687909 3.763852 10.700857 10.047471 30 C 10.454456 9.913562 4.266657 11.771171 11.286219 31 C 11.808461 11.139271 5.704571 13.109716 12.500542 32 H 2.766014 3.846964 4.314984 3.986058 4.811907 33 H 4.123140 4.470984 3.660376 5.449164 5.722576 34 H 2.941983 4.210030 4.681561 4.229803 5.209818 35 H 4.550996 3.774213 4.071746 5.567066 4.933128 36 H 3.380577 2.959065 5.335418 4.155638 3.803340 37 H 4.574047 4.589830 4.289923 5.531754 5.540671 38 H 3.962583 2.851109 4.918154 5.012434 4.165156 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656699 1.082682 3.413417 41 H 3.839241 2.167384 8.869593 3.400585 1.083204 42 H 3.335839 4.693602 7.095690 3.997787 5.204840 43 H 7.568033 8.282257 2.213722 8.915176 9.545093 44 H 5.408747 4.672485 8.125411 5.877653 5.188099 45 H 9.249406 9.498259 2.735435 10.614254 10.840249 46 H 7.331053 6.551340 2.673530 8.582171 7.912597 47 H 11.258031 11.134449 4.655151 12.619841 12.511571 48 H 9.762371 8.771820 4.633909 10.984367 10.096436 21 22 23 24 25 21 C 0.000000 22 C 6.838235 0.000000 23 C 4.756492 8.826323 0.000000 24 C 7.935205 2.536643 9.768463 0.000000 25 C 2.091578 7.702556 5.217709 8.163439 0.000000 26 C 9.018929 3.022458 11.072257 1.401382 9.328756 27 C 8.101219 3.766800 9.714275 1.400870 7.981416 28 C 10.095387 4.404268 12.175055 2.421977 10.203076 29 C 9.282112 4.948113 10.949111 2.422059 8.982967 30 C 10.213370 5.202954 12.118634 2.791747 10.045119 31 C 11.475778 6.616689 13.395649 4.229677 11.164159 32 H 4.769707 4.230428 4.838904 5.697232 5.924833 33 H 3.245649 3.817510 6.102001 4.693286 3.888715 34 H 2.642699 4.445461 5.187962 5.972861 4.134718 35 H 6.321397 4.870234 5.693602 4.863807 6.510947 36 H 5.984406 5.798430 4.302187 6.375502 6.461839 37 H 6.875094 4.677670 5.930528 5.330727 7.535813 38 H 3.770806 5.622397 5.056710 5.623470 3.250877 39 H 4.680250 7.217217 3.372224 7.354258 4.237610 40 H 4.581657 8.524828 2.163075 9.987073 5.829766 41 H 5.641578 9.388889 2.141564 9.781127 5.299659 42 H 1.081186 6.862528 4.882263 8.274479 3.152496 43 H 7.558042 1.079927 9.796976 2.941676 8.488636 44 H 3.135929 8.551826 5.751158 8.775411 1.080509 45 H 9.163309 2.726800 11.317338 2.162019 9.695033 46 H 7.456004 4.031236 8.803520 2.146726 7.219841 47 H 10.969733 5.068011 13.169672 3.406306 11.139740 48 H 9.611420 5.890370 11.100878 3.406729 9.087326 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805473 6.152676 8.075684 7.531698 8.391815 33 H 5.793250 4.972795 6.892838 6.217146 7.073981 34 H 7.003608 6.440675 8.236078 7.761982 8.569123 35 H 6.184250 4.662809 7.124728 5.846191 6.978712 36 H 7.651245 6.349690 8.708965 7.585277 8.679094 37 H 6.461425 5.534546 7.555068 6.775308 7.690665 38 H 6.962302 5.267899 7.825219 6.357924 7.561310 39 H 8.745051 6.945654 9.631566 8.025277 9.311009 40 H 11.157983 10.231121 12.393777 11.563106 12.578304 41 H 11.162390 9.422329 12.094465 10.502113 11.793586 42 H 9.288450 8.601813 10.444508 9.837384 10.692777 43 H 2.915970 4.304296 4.246649 5.302449 5.276826 44 H 9.947447 8.449401 10.720960 9.342019 10.443083 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150572 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399644 3.328941 0.000000 34 H 9.947836 2.561954 1.782522 0.000000 35 H 8.227290 3.061646 4.270111 4.699879 0.000000 36 H 9.963684 2.502274 4.748162 4.521656 1.777465 37 H 9.003262 2.488042 4.909279 4.831445 1.774747 38 H 8.741829 4.038729 2.568322 3.507204 3.450933 39 H 10.468001 4.301452 4.513822 4.670689 3.444670 40 H 13.943343 4.520778 6.127508 4.696193 6.453135 41 H 12.943783 5.786145 6.577151 6.217226 5.484371 42 H 12.001873 4.678409 3.636341 2.534593 6.707243 43 H 6.618875 5.166486 4.632369 5.207298 5.932834 44 H 11.474027 6.864979 4.778354 5.186517 7.124874 45 H 4.587329 6.825727 5.997441 7.007451 6.639690 46 H 4.600625 5.592863 4.469465 5.940935 3.822393 47 H 2.674412 8.950995 7.787387 9.076044 8.139459 48 H 2.673186 8.068157 6.702951 8.301932 6.074531 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964131 4.801384 0.000000 39 H 3.096290 4.633123 2.389497 0.000000 40 H 4.974706 6.200471 5.988231 4.955803 0.000000 41 H 4.460776 6.230387 4.724362 2.501723 4.297704 42 H 6.205035 6.991432 4.582137 5.346080 4.212829 43 H 6.842652 5.654777 6.600738 8.272174 9.365796 44 H 7.148670 8.296919 3.767896 4.598413 6.605091 45 H 7.950954 6.661203 7.482216 9.248841 11.196939 46 H 5.533667 4.945240 4.346798 5.923830 9.469207 47 H 9.689223 8.460597 8.859411 10.691145 13.301584 48 H 7.840792 7.199011 6.450563 8.003928 11.903161 41 42 43 44 45 41 H 0.000000 42 H 6.127701 0.000000 43 H 10.431285 7.513824 0.000000 44 H 5.502434 4.168940 9.341218 0.000000 45 H 11.600560 9.311095 2.266850 10.393029 0.000000 46 H 8.400485 8.023921 4.774211 7.656203 4.295454 47 H 13.147583 11.272070 4.702538 11.668127 2.461193 48 H 10.446481 10.257168 6.322338 9.331900 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617341 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6298049472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2971 286. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 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 0.000000774 -0.000003122 -0.000001929 2 9 0.000000564 -0.000002432 -0.000000098 3 9 -0.000000285 0.000001271 0.000000665 4 8 -0.000000265 0.000001391 0.000000690 5 7 0.000000162 -0.000001148 0.000003194 6 7 0.000000052 -0.000000139 -0.000001511 7 7 -0.000000232 0.000000510 0.000004059 8 7 -0.000000033 -0.000001270 0.000005383 9 7 -0.000000594 0.000002715 -0.000001109 10 6 -0.000000060 0.000000042 0.000000201 11 6 0.000000261 -0.000000453 -0.000001542 12 6 0.000000226 -0.000001518 0.000001493 13 6 -0.000000001 0.000000347 0.000000437 14 6 -0.000000040 0.000001074 -0.000002702 15 6 0.000000412 -0.000001106 -0.000001746 16 6 0.000000097 -0.000000875 0.000000178 17 6 -0.000000480 0.000001917 0.000000606 18 6 0.000000388 -0.000001139 -0.000001792 19 6 0.000000091 -0.000000617 0.000000241 20 6 -0.000000550 0.000002252 0.000000793 21 6 -0.000000066 -0.000001983 0.000003833 22 6 0.000000656 -0.000002763 -0.000001980 23 6 -0.000000230 0.000000990 0.000000590 24 6 0.000000188 -0.000000294 -0.000001580 25 6 -0.000000354 -0.000000060 0.000005102 26 6 0.000000263 -0.000001106 -0.000002046 27 6 -0.000000206 0.000001277 -0.000001013 28 6 0.000000147 -0.000000409 -0.000001716 29 6 -0.000000584 0.000002108 -0.000001110 30 6 -0.000000334 0.000001229 -0.000001280 31 6 0.000000047 0.000002204 -0.000001455 32 1 0.000000375 -0.000001430 -0.000001883 33 1 0.000000208 -0.000001440 0.000001572 34 1 0.000000474 -0.000002582 0.000001079 35 1 -0.000000279 0.000001989 -0.000002401 36 1 -0.000000161 0.000001475 -0.000002688 37 1 0.000000105 0.000000657 -0.000004020 38 1 -0.000000452 0.000001531 0.000001894 39 1 -0.000000673 0.000002917 0.000000833 40 1 0.000000330 -0.000001602 0.000000097 41 1 -0.000000773 0.000003483 0.000001030 42 1 0.000000455 -0.000003164 0.000003460 43 1 0.000000899 -0.000003749 -0.000002044 44 1 -0.000000604 0.000001042 0.000006253 45 1 0.000000671 -0.000002351 -0.000002453 46 1 -0.000000333 0.000001940 -0.000000787 47 1 0.000000381 -0.000000967 -0.000002211 48 1 -0.000000640 0.000003359 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000058 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -2.23D-11 DEPred=-9.90D-12 R= 2.25D+00 Trust test= 2.25D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-7.32944794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46934 0.53066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.716486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758164 -1.550184 2.613111 2 9 0 -3.555650 -0.925089 1.740144 3 9 0 -6.938551 -0.986901 -1.491915 4 8 0 -0.783419 0.307314 -1.221373 5 7 0 -2.204384 2.004696 0.784818 6 7 0 1.569351 -1.036717 0.238606 7 7 0 -1.995119 2.742756 -0.324890 8 7 0 -3.830473 3.466148 0.764873 9 7 0 8.697242 0.779498 -1.731539 10 6 0 -1.506738 -0.179277 -0.116387 11 6 0 -0.867487 -1.537568 0.291263 12 6 0 -1.388242 0.834171 1.047375 13 6 0 -2.976241 -0.397443 -0.489807 14 6 0 -0.783586 -2.491009 -0.903364 15 6 0 0.498888 -1.349158 0.899718 16 6 0 -3.934665 -0.764758 0.452933 17 6 0 -3.420140 -0.237107 -1.803065 18 6 0 2.669331 -0.932451 1.066499 19 6 0 -5.270030 -0.968959 0.152461 20 6 0 -4.751838 -0.432964 -2.158345 21 6 0 -3.307349 2.438439 1.413085 22 6 0 2.416524 -1.173413 2.389560 23 6 0 -5.651651 -0.795626 -1.169353 24 6 0 3.974141 -0.574152 0.479253 25 6 0 -2.994049 3.608056 -0.292359 26 6 0 5.158277 -0.666177 1.223044 27 6 0 4.034649 -0.132403 -0.848766 28 6 0 6.375588 -0.316880 0.660472 29 6 0 5.247498 0.217904 -1.422742 30 6 0 6.421321 0.127324 -0.666651 31 6 0 7.682012 0.488560 -1.256405 32 1 0 -1.519263 -1.969131 1.058042 33 1 0 -0.343996 1.144551 1.132587 34 1 0 -1.719520 0.407350 1.993897 35 1 0 -0.125529 -2.073236 -1.665989 36 1 0 -1.773737 -2.651088 -1.336022 37 1 0 -0.383456 -3.455152 -0.582703 38 1 0 -1.026869 1.242056 -1.341366 39 1 0 -2.694931 0.040147 -2.559022 40 1 0 -5.980309 -1.249830 0.919805 41 1 0 -5.093289 -0.309514 -3.178886 42 1 0 -3.675490 1.985318 2.323094 43 1 0 3.095861 -1.143109 3.228503 44 1 0 -3.115536 4.364853 -1.053935 45 1 0 5.135483 -1.024344 2.246437 46 1 0 3.117868 -0.065323 -1.422410 47 1 0 7.289721 -0.391297 1.238477 48 1 0 5.291215 0.561932 -2.449985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445425 0.000000 3 F 8.741164 4.679107 0.000000 4 O 4.531010 4.239654 6.295540 0.000000 5 N 4.975593 3.364849 6.045287 2.987482 0.000000 6 N 2.561240 5.341602 8.682256 3.077902 4.877459 7 N 5.885725 4.489176 6.301571 2.864136 1.349064 8 N 7.045223 4.506622 5.880721 4.817462 2.186414 9 N 9.345179 12.848796 15.737077 9.506112 11.255159 10 C 3.802543 2.863736 5.661177 1.407464 2.463457 11 C 2.834410 3.114580 6.351439 2.387200 3.818183 12 C 3.569838 2.876210 6.369476 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826784 14 C 3.953194 4.138186 6.363358 2.816334 5.007992 15 C 1.744521 4.162382 7.820910 2.981147 4.309201 16 C 5.225505 1.351396 3.585403 3.725988 3.282361 17 C 6.219727 3.611926 3.610847 2.754461 3.633301 18 C 2.534988 6.261329 9.942828 4.323524 5.697303 19 C 6.536953 2.337041 2.342702 4.862712 4.317487 20 C 7.373948 4.107466 2.352166 4.144186 4.592812 21 C 5.820445 3.388501 5.775604 4.225197 1.341412 22 C 1.715252 6.012509 10.130057 5.046883 5.833384 23 C 7.480783 3.588196 1.340426 4.991880 4.852241 24 C 3.981018 7.642693 11.096969 5.128693 6.702089 25 C 7.009158 4.999586 6.173463 4.079810 2.086778 26 C 4.698377 8.733095 12.401899 6.498201 7.844385 27 C 4.972932 8.058749 11.025194 4.852418 6.794211 28 C 6.073655 10.008251 13.503628 7.428481 8.889380 29 C 6.290339 9.423678 12.245658 6.034941 7.974741 30 C 6.755902 10.316985 13.431631 7.228305 8.946176 31 C 8.189585 11.715919 14.696711 8.467444 10.208138 32 H 2.789342 2.387920 6.069245 3.304451 4.041700 33 H 3.266238 3.868753 7.410752 2.536767 2.078902 34 H 3.217808 2.282796 6.429082 3.350262 2.061184 35 H 4.400590 4.968472 6.901282 2.509486 5.192072 36 H 4.818523 3.951846 5.428547 3.121861 5.134174 37 H 3.891712 4.675430 7.063157 3.837189 5.915727 38 H 5.159539 4.537285 6.319722 0.973349 2.547316 39 H 6.419033 4.489471 4.494647 2.348310 3.909137 40 H 6.954460 2.580191 2.608400 5.832410 4.986760 41 H 8.326224 5.190388 2.590311 4.773606 5.423310 42 H 5.678132 2.970633 5.834033 4.872681 2.128573 43 H 2.451376 6.819483 11.090364 6.078975 6.631204 44 H 7.964952 5.998672 6.591550 4.682994 3.127547 45 H 4.424011 8.706433 12.639579 6.988019 8.073726 46 H 4.904941 7.434836 10.098797 3.924197 6.122352 47 H 6.774501 10.870081 14.500120 8.468442 9.802275 48 H 7.116497 9.901285 12.364625 6.202862 8.290327 6 7 8 9 10 6 N 0.000000 7 N 5.225647 0.000000 8 N 7.050592 2.253753 0.000000 9 N 7.614916 10.961735 13.053498 0.000000 10 C 3.213027 2.969893 4.411971 10.375412 0.000000 11 C 2.488333 4.469045 5.834446 10.047117 1.555562 12 C 3.591891 2.427778 3.601611 10.461469 1.547728 13 C 4.647759 3.294032 4.151057 11.798191 1.531822 14 C 2.992552 5.403215 6.895959 10.063210 2.546838 15 C 1.296372 4.946058 6.476783 8.869482 2.534487 16 C 5.514896 4.082829 4.243669 12.912076 2.561590 17 C 5.450028 3.618738 4.525127 12.160162 2.551340 18 C 1.380665 6.099197 7.854050 6.862616 4.405228 19 C 6.840259 4.972900 4.702930 14.201805 3.854640 20 C 6.787291 4.587620 4.959556 13.510366 3.842477 21 C 6.102320 2.198889 1.322884 12.520022 3.526177 22 C 2.315814 6.493629 7.949220 7.761749 4.760259 23 C 7.360933 5.157857 5.022016 14.446031 4.320756 24 C 2.460670 6.876088 8.793043 5.387732 5.527273 25 C 6.533028 1.321992 1.355538 12.114382 4.072708 26 C 3.739895 8.073909 9.903719 4.831544 6.815686 27 C 2.842157 6.700678 8.798496 4.832249 5.589771 28 C 4.878119 8.966663 10.885121 3.509109 7.921710 29 C 4.226455 7.748268 9.886673 3.508771 6.890865 30 C 5.071104 8.820076 10.876409 2.595985 7.953043 31 C 6.475041 9.979779 12.061878 1.158054 9.283252 32 H 3.328724 4.933641 5.913535 10.941375 2.140798 33 H 3.036121 2.721159 4.204824 9.491073 2.159728 34 H 3.997881 3.302551 3.914443 11.069160 2.200615 35 H 2.752175 5.337386 7.093692 9.272739 2.809997 36 H 4.032602 5.492262 6.787083 11.025732 2.769232 37 H 3.215094 6.409211 7.848711 10.085196 3.494362 38 H 3.798615 2.054953 4.152472 9.742922 1.936758 39 H 5.212529 3.575636 4.906650 11.446090 2.725145 40 H 7.583324 5.776828 5.185195 15.052518 4.715148 41 H 7.523220 5.201952 5.603888 13.908972 4.717967 42 H 6.402042 3.226326 2.155210 13.075877 3.916635 43 H 3.358726 7.324249 8.676913 7.724889 5.770717 44 H 7.266071 2.101914 2.151016 12.363480 4.910840 45 H 4.092534 8.464528 10.136464 5.635980 7.100434 46 H 2.469916 5.935697 8.095365 5.651433 4.806835 47 H 5.842854 9.923439 11.779766 3.488965 8.902712 48 H 4.861736 7.897005 10.098266 3.487767 7.225457 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059703 0.000000 15 C 1.507547 2.889634 3.861744 2.489913 0.000000 16 C 3.167168 3.064997 1.393648 3.840414 4.494166 17 C 3.548724 3.660772 1.395492 3.583427 4.888811 18 C 3.670999 4.425518 5.880545 4.269906 2.216367 19 C 4.441280 4.372692 2.449614 4.853822 5.829525 20 C 4.723231 4.816228 2.436807 4.643011 6.145021 21 C 4.797921 2.527923 3.431160 6.002897 5.394152 22 C 3.914102 4.506451 6.162370 4.777041 2.434717 23 C 5.056886 5.074128 2.788933 5.161698 6.512801 24 C 4.940129 5.573265 7.019838 5.312433 3.585361 25 C 5.598243 3.473894 4.010402 6.515985 6.180260 26 C 6.159332 6.718542 8.317239 6.569426 4.720266 27 C 5.225427 5.825577 7.025075 5.364829 4.127868 28 C 7.354490 7.858222 9.422650 7.643702 5.971468 29 C 6.588819 7.107342 8.299332 6.631888 5.513511 30 C 7.537651 8.026629 9.413863 7.669575 6.301485 31 C 8.921569 9.364633 10.722455 8.981582 7.721615 32 H 1.094993 2.806382 2.643639 2.158864 2.117160 33 H 2.859306 1.092724 3.455231 4.189944 2.642587 34 H 2.721697 1.089874 2.897555 4.203639 3.033790 35 H 2.160619 4.172505 3.509735 1.090490 2.738072 36 H 2.170085 4.239837 2.690912 1.092345 3.443600 37 H 2.162228 4.697344 4.010080 1.092016 2.722373 38 H 3.227566 2.450111 2.685733 3.766537 3.750304 39 H 3.735353 3.917143 2.133605 3.577876 4.908516 40 H 5.159342 5.044444 3.426075 5.645388 6.479989 41 H 5.604235 5.735562 3.423560 5.339519 6.999165 42 H 4.942059 2.860787 3.752188 6.229819 5.529029 43 H 4.948849 5.364153 7.159069 5.825742 3.494276 44 H 6.457697 4.456990 4.797615 7.243170 7.037808 45 H 6.334173 6.888455 8.583711 6.863507 4.839129 46 H 4.581183 5.216699 6.173996 4.623278 3.728212 47 H 8.291634 8.766146 10.410426 8.612465 6.866416 48 H 7.060591 7.544586 8.550645 6.972496 6.151355 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634556 6.767537 0.000000 19 C 1.383902 2.789585 7.991887 0.000000 20 C 2.756200 1.392122 8.106964 2.428094 0.000000 21 C 3.402335 4.185079 6.870497 4.129365 4.804854 22 C 6.652452 7.247167 1.368381 8.008092 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911146 7.745836 1.475048 9.258368 9.116994 25 C 4.534503 4.153199 7.384887 5.130987 4.785558 26 C 9.126027 9.106628 2.508040 10.487489 10.473709 27 C 8.099645 7.516350 2.484433 9.395708 8.888627 28 C 10.322062 10.101072 3.778905 11.674917 11.479495 29 C 9.423157 8.687902 3.763852 10.700856 10.047461 30 C 10.454459 9.913556 4.266657 11.771171 11.286211 31 C 11.808464 11.139264 5.704571 13.109717 12.500533 32 H 2.766015 3.846969 4.314984 3.986060 4.811913 33 H 4.123141 4.470983 3.660388 5.449164 5.722575 34 H 2.941984 4.210030 4.681575 4.229803 5.209818 35 H 4.550984 3.774204 4.071747 5.567053 4.933117 36 H 3.380563 2.959066 5.335417 4.155623 3.803337 37 H 4.574040 4.589830 4.289918 5.531747 5.540670 38 H 3.962585 2.851111 4.918149 5.012437 4.165158 39 H 3.355098 1.083637 6.547187 3.873186 2.148312 40 H 2.153584 3.872220 8.656703 1.082682 3.413417 41 H 3.839240 2.167384 8.869589 3.400585 1.083204 42 H 3.335804 4.693566 7.095714 3.997744 5.204797 43 H 7.568040 8.282257 2.213722 8.915184 9.545094 44 H 5.408746 4.672474 8.125414 5.877652 5.188088 45 H 9.249411 9.498257 2.735435 10.614259 10.840247 46 H 7.331053 6.551333 2.673530 8.582169 7.912588 47 H 11.258036 11.134445 4.655151 12.619844 12.511566 48 H 9.762372 8.771812 4.633909 10.984364 10.096425 21 22 23 24 25 21 C 0.000000 22 C 6.838253 0.000000 23 C 4.756460 8.826326 0.000000 24 C 7.935228 2.536643 9.768461 0.000000 25 C 2.091578 7.702560 5.217699 8.163450 0.000000 26 C 9.018957 3.022459 11.072257 1.401382 9.328769 27 C 8.101242 3.766800 9.714270 1.400870 7.981429 28 C 10.095418 4.404268 12.175053 2.421977 10.203092 29 C 9.282139 4.948113 10.949105 2.422060 8.982984 30 C 10.213401 5.202955 12.118630 2.791747 10.045136 31 C 11.475812 6.616689 13.395644 4.229677 11.164180 32 H 4.769694 4.230429 4.838908 5.697232 5.924828 33 H 3.245657 3.817514 6.102001 4.693303 3.888715 34 H 2.642700 4.445473 5.187962 5.972878 4.134719 35 H 6.321383 4.870236 5.693589 4.863807 6.510940 36 H 5.984383 5.798429 4.302178 6.375500 6.461832 37 H 6.875080 4.677667 5.930523 5.330720 7.535807 38 H 3.770799 5.622389 5.056713 5.623466 3.250872 39 H 4.680223 7.217214 3.372224 7.354251 4.237594 40 H 4.581634 8.524836 2.163075 9.987077 5.829763 41 H 5.641544 9.388888 2.141564 9.781120 5.299641 42 H 1.081186 6.862553 4.882217 8.274509 3.152496 43 H 7.558064 1.079927 9.796981 2.941677 8.488642 44 H 3.135929 8.551827 5.751152 8.775418 1.080509 45 H 9.163337 2.726801 11.317340 2.162019 9.695044 46 H 7.456023 4.031236 8.803514 2.146726 7.219852 47 H 10.969767 5.068011 13.169671 3.406306 11.139757 48 H 9.611446 5.890371 11.100870 3.406729 9.087344 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805472 6.152676 8.075683 7.531697 8.391814 33 H 5.793266 4.972816 6.892857 6.217169 7.074003 34 H 7.003626 6.440693 8.236097 7.762001 8.569143 35 H 6.184249 4.662807 7.124726 5.846188 6.978709 36 H 7.651243 6.349688 8.708961 7.585274 8.679090 37 H 6.461417 5.534537 7.555059 6.775297 7.690655 38 H 6.962298 5.267898 7.825216 6.357924 7.561309 39 H 8.745044 6.945646 9.631559 8.025267 9.311000 40 H 11.157988 10.231122 12.393782 11.563106 12.578307 41 H 11.162384 9.422318 12.094456 10.502100 11.793574 42 H 9.288486 8.601841 10.444548 9.837416 10.692815 43 H 2.915971 4.304297 4.246651 5.302450 5.276827 44 H 9.947456 8.449411 10.720972 9.342032 10.443097 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801039 0.000000 33 H 8.399668 3.328937 0.000000 34 H 9.947858 2.561950 1.782522 0.000000 35 H 8.227287 3.061646 4.270118 4.699881 0.000000 36 H 9.963680 2.502272 4.748164 4.521653 1.777465 37 H 9.003250 2.488043 4.909281 4.831444 1.774747 38 H 8.741830 4.038729 2.568320 3.507204 3.450935 39 H 10.467991 4.301459 4.513821 4.670689 3.444666 40 H 13.943346 4.520778 6.127508 4.696194 6.453121 41 H 12.943770 5.786152 6.577149 6.217226 5.484361 42 H 12.001914 4.678390 3.636351 2.534595 6.707225 43 H 6.618876 5.166486 4.632372 5.207310 5.932836 44 H 11.474044 6.864976 4.778353 5.186518 7.124868 45 H 4.587329 6.825726 5.997454 7.007467 6.639691 46 H 4.600625 5.592862 4.469487 5.940951 3.822391 47 H 2.674412 8.950994 7.787405 9.076063 8.139458 48 H 2.673186 8.068156 6.702975 8.301951 6.074527 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964140 4.801386 0.000000 39 H 3.096300 4.633127 2.389498 0.000000 40 H 4.974688 6.200462 5.988234 4.955803 0.000000 41 H 4.460778 6.230387 4.724364 2.501723 4.297704 42 H 6.205002 6.991413 4.582128 5.346049 4.212789 43 H 6.842651 5.654775 6.600729 8.272171 9.365807 44 H 7.148666 8.296915 3.767892 4.598399 6.605092 45 H 7.950951 6.661197 7.482211 9.248835 11.196947 46 H 5.533665 4.945232 4.346799 5.923821 9.469206 47 H 9.689219 8.460588 8.859407 10.691137 13.301591 48 H 7.840789 7.199000 6.450566 8.003917 11.903160 41 42 43 44 45 41 H 0.000000 42 H 6.127658 0.000000 43 H 10.431284 7.513855 0.000000 44 H 5.502421 4.168940 9.341219 0.000000 45 H 11.600555 9.311132 2.266851 10.393036 0.000000 46 H 8.400473 8.023942 4.774211 7.656211 4.295454 47 H 13.147574 11.272113 4.702540 11.668140 2.461193 48 H 10.446466 10.257198 6.322339 9.331914 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617340 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301187198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 439. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3358 2814. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000733 -0.000003141 -0.000002028 2 9 0.000000464 -0.000002404 -0.000000131 3 9 -0.000000318 0.000001279 0.000000670 4 8 -0.000000414 0.000001427 0.000000666 5 7 -0.000000114 -0.000001106 0.000002976 6 7 0.000000245 -0.000000234 -0.000001556 7 7 -0.000000204 0.000000085 0.000003923 8 7 -0.000000016 -0.000001146 0.000005335 9 7 -0.000000468 0.000002770 -0.000001169 10 6 0.000000085 -0.000000034 0.000000335 11 6 0.000000124 -0.000000415 -0.000001554 12 6 0.000000197 -0.000001314 0.000001453 13 6 -0.000000180 0.000000372 0.000000304 14 6 -0.000000045 0.000000952 -0.000002790 15 6 0.000000284 -0.000001080 -0.000001594 16 6 0.000000219 -0.000000888 0.000000231 17 6 -0.000000437 0.000001943 0.000000726 18 6 0.000000256 -0.000001071 -0.000001723 19 6 0.000000113 -0.000000598 0.000000266 20 6 -0.000000523 0.000002252 0.000000797 21 6 0.000000325 -0.000002070 0.000003996 22 6 0.000000775 -0.000002795 -0.000001911 23 6 -0.000000223 0.000000983 0.000000520 24 6 0.000000168 -0.000000315 -0.000001617 25 6 -0.000000449 0.000000091 0.000005360 26 6 0.000000373 -0.000001144 -0.000002028 27 6 -0.000000245 0.000001326 -0.000001078 28 6 0.000000178 -0.000000355 -0.000001896 29 6 -0.000000321 0.000002114 -0.000000902 30 6 -0.000000130 0.000001306 -0.000001430 31 6 -0.000000452 0.000002052 -0.000001218 32 1 0.000000444 -0.000001435 -0.000001932 33 1 0.000000185 -0.000001423 0.000001611 34 1 0.000000463 -0.000002612 0.000001020 35 1 -0.000000262 0.000002019 -0.000002383 36 1 -0.000000127 0.000001474 -0.000002673 37 1 0.000000115 0.000000671 -0.000004015 38 1 -0.000000417 0.000001550 0.000001884 39 1 -0.000000630 0.000002889 0.000000854 40 1 0.000000329 -0.000001596 0.000000112 41 1 -0.000000793 0.000003472 0.000001032 42 1 0.000000409 -0.000003112 0.000003465 43 1 0.000000913 -0.000003722 -0.000002102 44 1 -0.000000587 0.000001025 0.000006215 45 1 0.000000641 -0.000002389 -0.000002470 46 1 -0.000000361 0.000001959 -0.000000757 47 1 0.000000350 -0.000000991 -0.000002244 48 1 -0.000000671 0.000003383 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001714 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 0.000000034 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 2.50D-11 DEPred=-1.72D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.68431937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 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2.10960 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 0.00000 0.00000 0.00000 0.00000 2.00085 A67 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 1.05758 D12 3.12687 0.00000 0.00000 0.00001 0.00001 3.12689 D13 1.96655 0.00000 0.00000 0.00003 0.00003 1.96658 D14 -2.23923 0.00000 0.00000 0.00003 0.00003 -2.23920 D15 -0.16992 0.00000 0.00000 0.00003 0.00003 -0.16989 D16 -0.01981 -0.00000 0.00000 0.00000 0.00000 -0.01980 D17 3.12901 0.00000 0.00000 -0.00000 -0.00000 3.12901 D18 -3.01907 -0.00000 0.00000 -0.00002 -0.00002 -3.01909 D19 0.12974 -0.00000 0.00000 -0.00002 -0.00002 0.12972 D20 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14041 0.00000 0.00000 -0.00000 -0.00000 3.14041 D22 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13490 D24 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D25 3.13233 -0.00000 0.00000 0.00000 0.00000 3.13233 D26 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D27 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00731 D29 3.13960 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.88159 D67 -0.17301 0.00000 0.00000 0.00000 0.00000 -0.17300 D68 2.96515 0.00000 0.00000 0.00000 0.00000 2.96515 D69 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D70 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D71 -3.13515 0.00000 0.00000 -0.00000 -0.00000 -3.13515 D72 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D74 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D77 3.13594 -0.00000 0.00000 0.00000 0.00000 3.13594 D78 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00403 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13698 0.00000 0.00000 -0.00000 -0.00000 -3.13698 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D84 -0.00699 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12064 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 0.00000 0.00000 -0.00000 -0.00000 3.12441 D112 -0.01064 0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13413 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 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 0.000027 0.000004 NO Predicted change in Energy=-1.496712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758160 -1.550191 2.613109 2 9 0 -3.555648 -0.925075 1.740150 3 9 0 -6.938559 -0.986909 -1.491898 4 8 0 -0.783425 0.307298 -1.221389 5 7 0 -2.204376 2.004697 0.784798 6 7 0 1.569348 -1.036721 0.238605 7 7 0 -1.995124 2.742742 -0.324921 8 7 0 -3.830439 3.466177 0.764877 9 7 0 8.697238 0.779523 -1.731522 10 6 0 -1.506739 -0.179285 -0.116396 11 6 0 -0.867489 -1.537574 0.291259 12 6 0 -1.388236 0.834171 1.047358 13 6 0 -2.976245 -0.397450 -0.489809 14 6 0 -0.783586 -2.491020 -0.903364 15 6 0 0.498885 -1.349163 0.899716 16 6 0 -3.934666 -0.764754 0.452939 17 6 0 -3.420147 -0.237126 -1.803066 18 6 0 2.669327 -0.932454 1.066499 19 6 0 -5.270033 -0.968956 0.152472 20 6 0 -4.751847 -0.432984 -2.158341 21 6 0 -3.307318 2.438466 1.413088 22 6 0 2.416520 -1.173416 2.389561 23 6 0 -5.651658 -0.795635 -1.169342 24 6 0 3.974138 -0.574150 0.479256 25 6 0 -2.994036 3.608061 -0.292374 26 6 0 5.158277 -0.666214 1.223037 27 6 0 4.034641 -0.132358 -0.848748 28 6 0 6.375588 -0.316911 0.660469 29 6 0 5.247491 0.217955 -1.422720 30 6 0 6.421317 0.127338 -0.666640 31 6 0 7.682008 0.488580 -1.256390 32 1 0 -1.519266 -1.969134 1.058040 33 1 0 -0.343989 1.144548 1.132566 34 1 0 -1.719513 0.407356 1.993884 35 1 0 -0.125526 -2.073250 -1.665988 36 1 0 -1.773737 -2.651097 -1.336025 37 1 0 -0.383461 -3.455162 -0.582698 38 1 0 -1.026877 1.242039 -1.341388 39 1 0 -2.694940 0.040119 -2.559028 40 1 0 -5.980310 -1.249817 0.919821 41 1 0 -5.093301 -0.309543 -3.178881 42 1 0 -3.675446 1.985360 2.323110 43 1 0 3.095856 -1.143108 3.228503 44 1 0 -3.115528 4.364852 -1.053956 45 1 0 5.135485 -1.024418 2.246416 46 1 0 3.117857 -0.065249 -1.422384 47 1 0 7.289724 -0.391358 1.238465 48 1 0 5.291205 0.562018 -2.449951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445421 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531018 4.239655 6.295539 0.000000 5 N 4.975597 3.364847 6.045291 2.987482 0.000000 6 N 2.561240 5.341600 8.682258 3.077907 4.877452 7 N 5.885734 4.489168 6.301562 2.864132 1.349064 8 N 7.045222 4.506634 5.880766 4.817475 2.186414 9 N 9.345178 12.848789 15.737085 9.506114 11.255136 10 C 3.802546 2.863738 5.661177 1.407464 2.463457 11 C 2.834410 3.114585 6.351438 2.387200 3.818184 12 C 3.569842 2.876209 6.369477 2.406368 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826785 14 C 3.953192 4.138197 6.363364 2.816331 5.007993 15 C 1.744521 4.162381 7.820909 2.981152 4.309199 16 C 5.225501 1.351396 3.585403 3.725988 3.282361 17 C 6.219726 3.611927 3.610847 2.754460 3.633306 18 C 2.534987 6.261324 9.942828 4.323530 5.697296 19 C 6.536947 2.337041 2.342702 4.862712 4.317488 20 C 7.373945 4.107466 2.352166 4.144185 4.592817 21 C 5.820442 3.388516 5.775643 4.225207 1.341412 22 C 1.715253 6.012503 10.130054 5.046892 5.833381 23 C 7.480779 3.588196 1.340426 4.991879 4.852244 24 C 3.981017 7.642688 11.096971 5.128699 6.702077 25 C 7.009163 4.999588 6.173480 4.079817 2.086778 26 C 4.698377 8.733093 12.401901 6.498213 7.844391 27 C 4.972930 8.058739 11.025199 4.852414 6.794174 28 C 6.073655 10.008248 13.503632 7.428492 8.889381 29 C 6.290338 9.423668 12.245664 6.034937 7.974703 30 C 6.755901 10.316978 13.431637 7.228308 8.946156 31 C 8.189584 11.715912 14.696718 8.467447 10.208116 32 H 2.789341 2.387925 6.069241 3.304451 4.041704 33 H 3.266245 3.868753 7.410753 2.536768 2.078902 34 H 3.217809 2.282793 6.429082 3.350261 2.061183 35 H 4.400586 4.968483 6.901294 2.509484 5.192072 36 H 4.818522 3.951862 5.428555 3.121852 5.134176 37 H 3.891708 4.675440 7.063160 3.837187 5.915728 38 H 5.159549 4.537283 6.319719 0.973349 2.547316 39 H 6.419033 4.489471 4.494647 2.348308 3.909142 40 H 6.954454 2.580190 2.608400 5.832409 4.986760 41 H 8.326221 5.190388 2.590311 4.773604 5.423316 42 H 5.678123 2.970661 5.834088 4.872694 2.128573 43 H 2.451377 6.819475 11.090359 6.078984 6.631201 44 H 7.964958 5.998671 6.591563 4.682999 3.127547 45 H 4.424011 8.706433 12.639578 6.988036 8.073749 46 H 4.904939 7.434823 10.098802 3.924181 6.122294 47 H 6.774502 10.870080 14.500124 8.468456 9.802286 48 H 7.116495 9.901272 12.364633 6.202852 8.290274 6 7 8 9 10 6 N 0.000000 7 N 5.225644 0.000000 8 N 7.050586 2.253753 0.000000 9 N 7.614916 10.961722 13.053460 0.000000 10 C 3.213026 2.969889 4.411985 10.375408 0.000000 11 C 2.488333 4.469042 5.834459 10.047118 1.555562 12 C 3.591883 2.427778 3.601612 10.461451 1.547727 13 C 4.647760 3.294024 4.151084 11.798191 1.531823 14 C 2.992554 5.403210 6.895979 10.063216 2.546839 15 C 1.296372 4.946059 6.476783 8.869482 2.534487 16 C 5.514896 4.082820 4.243695 12.912074 2.561590 17 C 5.450031 3.618731 4.525166 12.160169 2.551339 18 C 1.380664 6.099197 7.854036 6.862616 4.405228 19 C 6.840259 4.972890 4.702964 14.201805 3.854640 20 C 6.787294 4.587612 4.959602 13.510375 3.842477 21 C 6.102311 2.198889 1.322885 12.519985 3.526191 22 C 2.315814 6.493635 7.949209 7.761747 4.760260 23 C 7.360935 5.157848 5.022059 14.446037 4.320756 24 C 2.460670 6.876086 8.793022 5.387731 5.527272 25 C 6.533025 1.321992 1.355537 12.114358 4.072715 26 C 3.739892 8.073927 9.903716 4.831544 6.815690 27 C 2.842160 6.700645 8.798450 4.832249 5.589761 28 C 4.878118 8.966676 10.885111 3.509109 7.921713 29 C 4.226457 7.748236 9.886624 3.508771 6.890856 30 C 5.071104 8.820067 10.876377 2.595985 7.953041 31 C 6.475041 9.979767 12.061843 1.158054 9.283249 32 H 3.328724 4.933639 5.913550 10.941376 2.140799 33 H 3.036109 2.721164 4.204817 9.491050 2.159728 34 H 3.997871 3.302551 3.914441 11.069140 2.200615 35 H 2.752174 5.337381 7.093711 9.272743 2.809998 36 H 4.032603 5.492253 6.787110 11.025737 2.769231 37 H 3.215098 6.409206 7.848729 10.085209 3.494362 38 H 3.798619 2.054949 4.152482 9.742922 1.936758 39 H 5.212532 3.575632 4.906686 11.446100 2.725144 40 H 7.583324 5.776817 5.185224 15.052516 4.715148 41 H 7.523224 5.201945 5.603937 13.908986 4.717967 42 H 6.402031 3.226326 2.155210 13.075832 3.916652 43 H 3.358726 7.324256 8.676896 7.724884 5.770719 44 H 7.266070 2.101914 2.151016 12.363459 4.910845 45 H 4.092529 8.464564 10.136479 5.635981 7.100442 46 H 2.469923 5.935639 8.095301 5.651433 4.806818 47 H 5.842851 9.923465 11.779766 3.488965 8.902718 48 H 4.861740 7.896954 10.098200 3.487766 7.225444 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059708 0.000000 15 C 1.507547 2.889631 3.861743 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840424 4.494165 17 C 3.548722 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425511 5.880545 4.269906 2.216367 19 C 4.441281 4.372692 2.449614 4.853831 5.829524 20 C 4.723230 4.816230 2.436807 4.643013 6.145021 21 C 4.797932 2.527923 3.431187 6.002916 5.394150 22 C 3.914102 4.506449 6.162370 4.777040 2.434717 23 C 5.056886 5.074129 2.788933 5.161704 6.512800 24 C 4.940130 5.573254 7.019838 5.312435 3.585361 25 C 5.598249 3.473894 4.010413 6.515994 6.180262 26 C 6.159329 6.718546 8.317243 6.569417 4.720264 27 C 5.225431 5.825546 7.025071 5.364847 4.127870 28 C 7.354488 7.858221 9.422654 7.643697 5.971467 29 C 6.588823 7.107311 8.299330 6.631905 5.513513 30 C 7.537652 8.026613 9.413864 7.669580 6.301486 31 C 8.921571 9.364615 10.722456 8.981588 7.721616 32 H 1.094993 2.806386 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642584 34 H 2.721696 1.089874 2.897554 4.203640 3.033785 35 H 2.160619 4.172503 3.509744 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750309 39 H 3.735348 3.917143 2.133604 3.577871 4.908516 40 H 5.159344 5.044444 3.426075 5.645398 6.479988 41 H 5.604233 5.735564 3.423561 5.339519 6.999165 42 H 4.942075 2.860788 3.752223 6.229845 5.529026 43 H 4.948850 5.364151 7.159069 5.825742 3.494277 44 H 6.457702 4.456991 4.797623 7.243176 7.037811 45 H 6.334167 6.888471 8.583716 6.863486 4.839124 46 H 4.581190 5.216652 6.173989 4.623311 3.728216 47 H 8.291631 8.766153 10.410432 8.612453 6.866414 48 H 7.060597 7.544546 8.550641 6.972522 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634554 6.767539 0.000000 19 C 1.383902 2.789585 7.991884 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402362 4.185113 6.870480 4.129398 4.804893 22 C 6.652449 7.247168 1.368381 8.008087 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911144 7.745840 1.475048 9.258367 9.116999 25 C 4.534510 4.153218 7.384883 5.130997 4.785579 26 C 9.126028 9.106634 2.508039 10.487489 10.473714 27 C 8.099640 7.516353 2.484433 9.395706 8.888632 28 C 10.322062 10.101079 3.778905 11.674918 11.479502 29 C 9.423153 8.687906 3.763852 10.700855 10.047468 30 C 10.454457 9.913562 4.266656 11.771171 11.286218 31 C 11.808462 11.139271 5.704571 13.109717 12.500542 32 H 2.766015 3.846964 4.314984 3.986059 4.811907 33 H 4.123140 4.470985 3.660379 5.449164 5.722577 34 H 2.941982 4.210029 4.681565 4.229802 5.209817 35 H 4.550995 3.774212 4.071745 5.567065 4.933126 36 H 3.380577 2.959063 5.335417 4.155636 3.803337 37 H 4.574046 4.589828 4.289921 5.531753 5.540669 38 H 3.962583 2.851109 4.918156 5.012434 4.165155 39 H 3.355098 1.083637 6.547190 3.873186 2.148312 40 H 2.153584 3.872220 8.656700 1.082682 3.413417 41 H 3.839241 2.167384 8.869592 3.400585 1.083204 42 H 3.335845 4.693607 7.095692 3.997794 5.204847 43 H 7.568035 8.282258 2.213722 8.915178 9.545094 44 H 5.408750 4.672490 8.125413 5.877658 5.188105 45 H 9.249412 9.498262 2.735434 10.614259 10.840250 46 H 7.331045 6.551333 2.673530 8.582165 7.912592 47 H 11.258038 11.134453 4.655151 12.619845 12.511573 48 H 9.762366 8.771815 4.633909 10.984363 10.096433 21 22 23 24 25 21 C 0.000000 22 C 6.838238 0.000000 23 C 4.756499 8.826324 0.000000 24 C 7.935206 2.536643 9.768463 0.000000 25 C 2.091578 7.702559 5.217715 8.163440 0.000000 26 C 9.018950 3.022460 11.072259 1.401382 9.328779 27 C 8.101197 3.766797 9.714273 1.400870 7.981390 28 C 10.095404 4.404268 12.175057 2.421977 10.203096 29 C 9.282091 4.948110 10.949109 2.422059 8.982943 30 C 10.213369 5.202953 12.118634 2.791746 10.045117 31 C 11.475776 6.616687 13.395649 4.229677 11.164158 32 H 4.769709 4.230428 4.838904 5.697232 5.924835 33 H 3.245648 3.817513 6.102002 4.693289 3.888714 34 H 2.642698 4.445466 5.187962 5.972864 4.134718 35 H 6.321399 4.870233 5.693601 4.863807 6.510949 36 H 5.984409 5.798429 4.302185 6.375501 6.461842 37 H 6.875096 4.677668 5.930526 5.330726 7.535815 38 H 3.770807 5.622400 5.056710 5.623471 3.250878 39 H 4.680254 7.217217 3.372224 7.354257 4.237615 40 H 4.581663 8.524830 2.163075 9.987074 5.829770 41 H 5.641584 9.388889 2.141564 9.781127 5.299665 42 H 1.081186 6.862531 4.882270 8.274480 3.152496 43 H 7.558045 1.079927 9.796978 2.941675 8.488638 44 H 3.135930 8.551829 5.751164 8.775412 1.080509 45 H 9.163346 2.726804 11.317340 2.162018 9.695073 46 H 7.455961 4.031231 8.803516 2.146726 7.219790 47 H 10.969762 5.068013 13.169675 3.406306 11.139773 48 H 9.611384 5.890367 11.100875 3.406729 9.087284 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805469 6.152679 8.075681 7.531701 8.391815 33 H 5.793270 4.972775 6.892855 6.217130 7.073982 34 H 7.003624 6.440662 8.236092 7.761971 8.569125 35 H 6.184237 4.662824 7.124718 5.846205 6.978713 36 H 7.651234 6.349704 8.708955 7.585289 8.679094 37 H 6.461406 5.534567 7.555053 6.775326 7.690666 38 H 6.962315 5.267885 7.825230 6.357912 7.561311 39 H 8.745052 6.945650 9.631568 8.025274 9.311008 40 H 11.157986 10.231118 12.393780 11.563103 12.578305 41 H 11.162390 9.422327 12.094465 10.502111 11.793585 42 H 9.288470 8.601793 10.444525 9.837365 10.692776 43 H 2.915974 4.304290 4.246651 5.302443 5.276823 44 H 9.947471 8.449374 10.720981 9.341993 10.443082 45 H 1.084498 3.404067 2.133929 3.875383 3.386119 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399645 3.328941 0.000000 34 H 9.947838 2.561955 1.782522 0.000000 35 H 8.227292 3.061646 4.270111 4.699879 0.000000 36 H 9.963685 2.502274 4.748162 4.521656 1.777465 37 H 9.003263 2.488042 4.909279 4.831445 1.774747 38 H 8.741830 4.038729 2.568323 3.507204 3.450933 39 H 10.468000 4.301452 4.513822 4.670688 3.444668 40 H 13.943344 4.520778 6.127508 4.696193 6.453134 41 H 12.943782 5.786145 6.577151 6.217226 5.484369 42 H 12.001872 4.678412 3.636339 2.534593 6.707246 43 H 6.618872 5.166487 4.632371 5.207303 5.932833 44 H 11.474025 6.864981 4.778354 5.186517 7.124876 45 H 4.587330 6.825719 5.997476 7.007478 6.639668 46 H 4.600625 5.592869 4.469425 5.940908 3.822427 47 H 2.674412 8.950991 7.787413 9.076065 8.139443 48 H 2.673186 8.068162 6.702923 8.301913 6.074554 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964131 4.801384 0.000000 39 H 3.096288 4.633121 2.389496 0.000000 40 H 4.974704 6.200470 5.988231 4.955803 0.000000 41 H 4.460774 6.230384 4.724362 2.501723 4.297704 42 H 6.205039 6.991435 4.582138 5.346085 4.212837 43 H 6.842652 5.654776 6.600739 8.272174 9.365799 44 H 7.148672 8.296921 3.767897 4.598418 6.605095 45 H 7.950932 6.661169 7.482237 9.248842 11.196944 46 H 5.533693 4.945282 4.346767 5.923823 9.469201 47 H 9.689207 8.460573 8.859428 10.691147 13.301590 48 H 7.840812 7.199042 6.450542 8.003923 11.903157 41 42 43 44 45 41 H 0.000000 42 H 6.127708 0.000000 43 H 10.431285 7.513826 0.000000 44 H 5.502441 4.168940 9.341220 0.000000 45 H 11.600559 9.311130 2.266863 10.393070 0.000000 46 H 8.400481 8.023882 4.774203 7.656150 4.295453 47 H 13.147584 11.272098 4.702543 11.668162 2.461194 48 H 10.446479 10.257136 6.322330 9.331854 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6295061623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2589. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3620 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 1473 493. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000816 -0.000002987 -0.000001933 2 9 0.000000581 -0.000002416 -0.000000159 3 9 -0.000000367 0.000001269 0.000000636 4 8 -0.000000214 0.000001405 0.000000688 5 7 0.000000122 -0.000001228 0.000003295 6 7 -0.000000230 -0.000000089 -0.000001539 7 7 -0.000000057 0.000000685 0.000004204 8 7 0.000000212 -0.000001062 0.000005614 9 7 -0.000000616 0.000002741 -0.000001079 10 6 -0.000000204 -0.000000011 0.000000227 11 6 0.000000253 -0.000000370 -0.000001513 12 6 0.000000246 -0.000001629 0.000001499 13 6 -0.000000109 0.000000320 0.000000481 14 6 -0.000000042 0.000001119 -0.000002679 15 6 0.000000579 -0.000001200 -0.000001869 16 6 0.000000166 -0.000000823 0.000000059 17 6 -0.000000325 0.000001890 0.000000764 18 6 0.000000320 -0.000001125 -0.000001763 19 6 0.000000143 -0.000000607 0.000000256 20 6 -0.000000548 0.000002265 0.000000703 21 6 -0.000000141 -0.000002058 0.000003689 22 6 0.000000609 -0.000002921 -0.000001823 23 6 -0.000000214 0.000000962 0.000000749 24 6 0.000000237 -0.000000258 -0.000001624 25 6 -0.000000674 -0.000000308 0.000004811 26 6 0.000000449 -0.000001117 -0.000001994 27 6 -0.000000165 0.000001332 -0.000001174 28 6 0.000000169 -0.000000322 -0.000001980 29 6 -0.000000367 0.000002112 -0.000000999 30 6 -0.000000232 0.000001276 -0.000001279 31 6 -0.000000247 0.000002068 -0.000001349 32 1 0.000000367 -0.000001423 -0.000001878 33 1 0.000000215 -0.000001434 0.000001568 34 1 0.000000494 -0.000002547 0.000001042 35 1 -0.000000288 0.000001968 -0.000002406 36 1 -0.000000143 0.000001466 -0.000002690 37 1 0.000000109 0.000000644 -0.000004032 38 1 -0.000000434 0.000001531 0.000001868 39 1 -0.000000713 0.000002912 0.000000808 40 1 0.000000323 -0.000001595 0.000000082 41 1 -0.000000790 0.000003489 0.000000983 42 1 0.000000472 -0.000003153 0.000003442 43 1 0.000000906 -0.000003762 -0.000002030 44 1 -0.000000596 0.000001049 0.000006273 45 1 0.000000653 -0.000002367 -0.000002422 46 1 -0.000000371 0.000001939 -0.000000777 47 1 0.000000324 -0.000000984 -0.000002203 48 1 -0.000000677 0.000003355 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006273 RMS 0.000001717 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 0.000000061 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -1.68D-11 DEPred=-1.50D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-6.65985834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 -0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 -0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 -0.00000 0.00000 0.00000 0.00000 2.06685 A52 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 -0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09389 A78 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A79 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D3 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00611 D4 3.12663 0.00000 0.00000 0.00001 0.00001 3.12664 D5 -2.90048 0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30042 -0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02897 -0.00000 0.00000 -0.00002 -0.00002 3.02895 D9 0.01399 -0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01983 -0.00000 0.00000 -0.00002 -0.00002 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0.00000 0.00000 3.13413 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.750572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758164 -1.550188 2.613110 2 9 0 -3.555648 -0.925090 1.740144 3 9 0 -6.938551 -0.986892 -1.491912 4 8 0 -0.783418 0.307314 -1.221372 5 7 0 -2.204381 2.004695 0.784820 6 7 0 1.569350 -1.036717 0.238605 7 7 0 -1.995113 2.742758 -0.324885 8 7 0 -3.830476 3.466140 0.764870 9 7 0 8.697241 0.779502 -1.731539 10 6 0 -1.506737 -0.179277 -0.116387 11 6 0 -0.867487 -1.537569 0.291262 12 6 0 -1.388239 0.834170 1.047376 13 6 0 -2.976240 -0.397441 -0.489807 14 6 0 -0.783587 -2.491009 -0.903366 15 6 0 0.498888 -1.349160 0.899717 16 6 0 -3.934663 -0.764757 0.452933 17 6 0 -3.420140 -0.237102 -1.803064 18 6 0 2.669330 -0.932453 1.066499 19 6 0 -5.270029 -0.968957 0.152462 20 6 0 -4.751839 -0.432957 -2.158344 21 6 0 -3.307353 2.438431 1.413081 22 6 0 2.416524 -1.173418 2.389560 23 6 0 -5.651651 -0.795620 -1.169351 24 6 0 3.974141 -0.574152 0.479253 25 6 0 -2.994049 3.608051 -0.292359 26 6 0 5.158275 -0.666165 1.223048 27 6 0 4.034650 -0.132415 -0.848770 28 6 0 6.375586 -0.316867 0.660476 29 6 0 5.247499 0.217892 -1.422746 30 6 0 6.421320 0.127325 -0.666651 31 6 0 7.682011 0.488562 -1.256405 32 1 0 -1.519263 -1.969132 1.058041 33 1 0 -0.343994 1.144549 1.132588 34 1 0 -1.719518 0.407348 1.993898 35 1 0 -0.125531 -2.073235 -1.665991 36 1 0 -1.773738 -2.651088 -1.336023 37 1 0 -0.383456 -3.455152 -0.582706 38 1 0 -1.026865 1.242057 -1.341364 39 1 0 -2.694932 0.040154 -2.559021 40 1 0 -5.980308 -1.249828 0.919806 41 1 0 -5.093290 -0.309504 -3.178883 42 1 0 -3.675497 1.985307 2.323087 43 1 0 3.095861 -1.143117 3.228502 44 1 0 -3.115535 4.364850 -1.053935 45 1 0 5.135480 -1.024321 2.246444 46 1 0 3.117871 -0.065345 -1.422417 47 1 0 7.289717 -0.391274 1.238484 48 1 0 5.291217 0.561912 -2.449992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445423 0.000000 3 F 8.741163 4.679107 0.000000 4 O 4.531009 4.239653 6.295541 0.000000 5 N 4.975591 3.364848 6.045285 2.987482 0.000000 6 N 2.561240 5.341599 8.682256 3.077900 4.877457 7 N 5.885722 4.489178 6.301574 2.864137 1.349065 8 N 7.045222 4.506617 5.880706 4.817458 2.186414 9 N 9.345179 12.848793 15.737076 9.506110 11.255156 10 C 3.802542 2.863735 5.661177 1.407464 2.463456 11 C 2.834410 3.114578 6.351439 2.387199 3.818182 12 C 3.569836 2.876209 6.369475 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826782 14 C 3.953194 4.138184 6.363360 2.816334 5.007992 15 C 1.744521 4.162380 7.820910 2.981146 4.309200 16 C 5.225504 1.351396 3.585403 3.725988 3.282360 17 C 6.219727 3.611926 3.610848 2.754462 3.633299 18 C 2.534988 6.261326 9.942828 4.323522 5.697301 19 C 6.536951 2.337041 2.342702 4.862713 4.317485 20 C 7.373948 4.107466 2.352166 4.144187 4.592810 21 C 5.820445 3.388495 5.775589 4.225193 1.341412 22 C 1.715252 6.012507 10.130057 5.046883 5.833383 23 C 7.480783 3.588196 1.340426 4.991880 4.852239 24 C 3.981018 7.642691 11.096968 5.128691 6.702086 25 C 7.009157 4.999583 6.173454 4.079806 2.086778 26 C 4.698378 8.733091 12.401899 6.498197 7.844377 27 C 4.972932 8.058748 11.025194 4.852419 6.794215 28 C 6.073655 10.008247 13.503627 7.428478 8.889372 29 C 6.290340 9.423676 12.245657 6.034940 7.974744 30 C 6.755903 10.316982 13.431630 7.228302 8.946173 31 C 8.189586 11.715916 14.696710 8.467441 10.208135 32 H 2.789342 2.387917 6.069246 3.304451 4.041699 33 H 3.266237 3.868753 7.410751 2.536766 2.078902 34 H 3.217806 2.282796 6.429082 3.350262 2.061184 35 H 4.400591 4.968470 6.901282 2.509485 5.192071 36 H 4.818523 3.951844 5.428549 3.121862 5.134174 37 H 3.891712 4.675429 7.063160 3.837188 5.915726 38 H 5.159537 4.537285 6.319724 0.973349 2.547316 39 H 6.419034 4.489471 4.494647 2.348311 3.909135 40 H 6.954459 2.580191 2.608400 5.832410 4.986759 41 H 8.326224 5.190387 2.590312 4.773607 5.423307 42 H 5.678132 2.970623 5.834014 4.872676 2.128573 43 H 2.451376 6.819480 11.090363 6.078975 6.631204 44 H 7.964950 5.998670 6.591542 4.682991 3.127547 45 H 4.424012 8.706428 12.639579 6.988015 8.073713 46 H 4.904942 7.434837 10.098797 3.924200 6.122363 47 H 6.774501 10.870076 14.500119 8.468437 9.802264 48 H 7.116498 9.901284 12.364625 6.202863 8.290333 6 7 8 9 10 6 N 0.000000 7 N 5.225643 0.000000 8 N 7.050589 2.253753 0.000000 9 N 7.614916 10.961728 13.053497 0.000000 10 C 3.213025 2.969894 4.411966 10.375410 0.000000 11 C 2.488333 4.469046 5.834442 10.047117 1.555562 12 C 3.591889 2.427778 3.601611 10.461466 1.547728 13 C 4.647758 3.294034 4.151047 11.798189 1.531822 14 C 2.992553 5.403217 6.895953 10.063210 2.546838 15 C 1.296371 4.946057 6.476781 8.869481 2.534487 16 C 5.514895 4.082832 4.243660 12.912074 2.561589 17 C 5.450028 3.618740 4.525114 12.160161 2.551340 18 C 1.380665 6.099193 7.854049 6.862617 4.405227 19 C 6.840258 4.972903 4.702918 14.201803 3.854640 20 C 6.787291 4.587622 4.959541 13.510365 3.842477 21 C 6.102318 2.198889 1.322884 12.520023 3.526172 22 C 2.315814 6.493626 7.949222 7.761749 4.760258 23 C 7.360932 5.157860 5.022001 14.446030 4.320755 24 C 2.460670 6.876083 8.793042 5.387731 5.527272 25 C 6.533024 1.321992 1.355538 12.114379 4.072704 26 C 3.739896 8.073897 9.903713 4.831543 6.815683 27 C 2.842156 6.700680 8.798502 4.832249 5.589771 28 C 4.878120 8.966651 10.885115 3.509108 7.921708 29 C 4.226454 7.748270 9.886679 3.508771 6.890865 30 C 5.071104 8.820070 10.876408 2.595985 7.953042 31 C 6.475041 9.979773 12.061877 1.158054 9.283250 32 H 3.328724 4.933642 5.913530 10.941376 2.140798 33 H 3.036118 2.721156 4.204826 9.491070 2.159728 34 H 3.997878 3.302551 3.914443 11.069157 2.200616 35 H 2.752177 5.337386 7.093686 9.272740 2.809996 36 H 4.032603 5.492266 6.787076 11.025733 2.769233 37 H 3.215094 6.409211 7.848706 10.085196 3.494362 38 H 3.798611 2.054954 4.152469 9.742917 1.936759 39 H 5.212529 3.575637 4.906638 11.446090 2.725146 40 H 7.583323 5.776831 5.185185 15.052516 4.715147 41 H 7.523220 5.201953 5.603872 13.908972 4.717967 42 H 6.402040 3.226326 2.155210 13.075879 3.916629 43 H 3.358726 7.324247 8.676917 7.724890 5.770717 44 H 7.266067 2.101914 2.151016 12.363476 4.910837 45 H 4.092537 8.464513 10.136453 5.635979 7.100431 46 H 2.469914 5.935707 8.095377 5.651433 4.806838 47 H 5.842855 9.923424 11.779756 3.488965 8.902709 48 H 4.861734 7.897011 10.098275 3.487767 7.225458 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530127 0.000000 14 C 1.530759 3.902283 3.059704 0.000000 15 C 1.507546 2.889633 3.861743 2.489913 0.000000 16 C 3.167167 3.064996 1.393648 3.840414 4.494165 17 C 3.548725 3.660772 1.395492 3.583429 4.888811 18 C 3.670999 4.425516 5.880544 4.269906 2.216367 19 C 4.441280 4.372691 2.449614 4.853822 5.829524 20 C 4.723232 4.816228 2.436807 4.643013 6.145022 21 C 4.797916 2.527923 3.431150 6.002891 5.394150 22 C 3.914101 4.506450 6.162370 4.777040 2.434717 23 C 5.056887 5.074128 2.788933 5.161700 6.512801 24 C 4.940129 5.573263 7.019837 5.312433 3.585361 25 C 5.598239 3.473893 4.010396 6.515981 6.180258 26 C 6.159333 6.718536 8.317237 6.569430 4.720267 27 C 5.225426 5.825580 7.025075 5.364825 4.127867 28 C 7.354491 7.858216 9.422648 7.643706 5.971469 29 C 6.588818 7.107343 8.299332 6.631885 5.513510 30 C 7.537650 8.026627 9.413862 7.669575 6.301485 31 C 8.921569 9.364630 10.722453 8.981582 7.721615 32 H 1.094993 2.806382 2.643639 2.158864 2.117160 33 H 2.859306 1.092724 3.455231 4.189944 2.642586 34 H 2.721696 1.089874 2.897556 4.203639 3.033789 35 H 2.160619 4.172505 3.509735 1.090490 2.738073 36 H 2.170085 4.239837 2.690914 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722372 38 H 3.227566 2.450110 2.685734 3.766537 3.750302 39 H 3.735354 3.917143 2.133605 3.577879 4.908517 40 H 5.159341 5.044444 3.426075 5.645387 6.479988 41 H 5.604236 5.735561 3.423560 5.339521 6.999166 42 H 4.942053 2.860787 3.752176 6.229811 5.529027 43 H 4.948849 5.364152 7.159069 5.825741 3.494276 44 H 6.457694 4.456990 4.797610 7.243166 7.037806 45 H 6.334176 6.888445 8.583709 6.863514 4.839131 46 H 4.581180 5.216707 6.173997 4.623270 3.728211 47 H 8.291635 8.766138 10.410423 8.612470 6.866416 48 H 7.060590 7.544591 8.550645 6.972490 6.151355 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634555 6.767536 0.000000 19 C 1.383901 2.789585 7.991885 0.000000 20 C 2.756199 1.392123 8.106964 2.428094 0.000000 21 C 3.402325 4.185067 6.870496 4.129352 4.804840 22 C 6.652451 7.247167 1.368381 8.008091 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911145 7.745835 1.475048 9.258367 9.116994 25 C 4.534497 4.153190 7.384885 5.130980 4.785548 26 C 9.126025 9.106627 2.508040 10.487487 10.473708 27 C 8.099644 7.516350 2.484434 9.395708 8.888627 28 C 10.322059 10.101070 3.778906 11.674915 11.479494 29 C 9.423157 8.687901 3.763852 10.700855 10.047461 30 C 10.454457 9.913555 4.266657 11.771169 11.286210 31 C 11.808462 11.139263 5.704571 13.109715 12.500533 32 H 2.766014 3.846970 4.314984 3.986060 4.811913 33 H 4.123140 4.470983 3.660386 5.449163 5.722574 34 H 2.941985 4.210030 4.681573 4.229803 5.209817 35 H 4.550983 3.774205 4.071748 5.567052 4.933118 36 H 3.380563 2.959070 5.335417 4.155623 3.803341 37 H 4.574040 4.589833 4.289918 5.531748 5.540673 38 H 3.962587 2.851112 4.918145 5.012438 4.165160 39 H 3.355098 1.083637 6.547187 3.873186 2.148312 40 H 2.153584 3.872220 8.656702 1.082682 3.413417 41 H 3.839240 2.167384 8.869589 3.400585 1.083204 42 H 3.335790 4.693552 7.095715 3.997727 5.204780 43 H 7.568039 8.282257 2.213723 8.915182 9.545095 44 H 5.408742 4.672466 8.125412 5.877647 5.188079 45 H 9.249409 9.498256 2.735435 10.614257 10.840247 46 H 7.331054 6.551334 2.673530 8.582169 7.912588 47 H 11.258033 11.134443 4.655151 12.619842 12.511565 48 H 9.762371 8.771812 4.633910 10.984364 10.096425 21 22 23 24 25 21 C 0.000000 22 C 6.838255 0.000000 23 C 4.756446 8.826326 0.000000 24 C 7.935228 2.536644 9.768460 0.000000 25 C 2.091578 7.702560 5.217690 8.163448 0.000000 26 C 9.018952 3.022458 11.072256 1.401382 9.328760 27 C 8.101248 3.766802 9.714270 1.400870 7.981433 28 C 10.095414 4.404268 12.175052 2.421977 10.203084 29 C 9.282145 4.948114 10.949105 2.422060 8.982988 30 C 10.213402 5.202955 12.118629 2.791747 10.045134 31 C 11.475813 6.616690 13.395643 4.229677 11.164177 32 H 4.769689 4.230428 4.838908 5.697232 5.924824 33 H 3.245659 3.817514 6.102000 4.693301 3.888715 34 H 2.642701 4.445471 5.187962 5.972876 4.134719 35 H 6.321377 4.870237 5.693589 4.863808 6.510935 36 H 5.984376 5.798428 4.302179 6.375500 6.461827 37 H 6.875075 4.677666 5.930526 5.330720 7.535803 38 H 3.770796 5.622387 5.056715 5.623462 3.250869 39 H 4.680213 7.217215 3.372223 7.354251 4.237584 40 H 4.581622 8.524834 2.163075 9.987076 5.829758 41 H 5.641530 9.388888 2.141564 9.781120 5.299630 42 H 1.081186 6.862557 4.882199 8.274510 3.152496 43 H 7.558068 1.079927 9.796981 2.941678 8.488643 44 H 3.135929 8.551827 5.751145 8.775415 1.080509 45 H 9.163328 2.726799 11.317339 2.162019 9.695032 46 H 7.456034 4.031238 8.803514 2.146726 7.219863 47 H 10.969759 5.068011 13.169669 3.406306 11.139745 48 H 9.611455 5.890372 11.100869 3.406729 9.087352 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805474 6.152675 8.075684 7.531696 8.391815 33 H 5.793258 4.972820 6.892850 6.217171 7.074000 34 H 7.003619 6.440695 8.236091 7.762002 8.569141 35 H 6.184254 4.662803 7.124731 5.846185 6.978710 36 H 7.651247 6.349685 8.708965 7.585272 8.679091 37 H 6.461423 5.534531 7.555063 6.775292 7.690655 38 H 6.962290 5.267898 7.825208 6.357923 7.561304 39 H 8.745044 6.945646 9.631558 8.025268 9.310999 40 H 11.157986 10.231121 12.393779 11.563105 12.578305 41 H 11.162384 9.422318 12.094455 10.502100 11.793574 42 H 9.288483 8.601848 10.444546 9.837423 10.692817 43 H 2.915971 4.304299 4.246651 5.302452 5.276829 44 H 9.947447 8.449415 10.720963 9.342035 10.443093 45 H 1.084498 3.404068 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149150 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801039 0.000000 33 H 8.399665 3.328937 0.000000 34 H 9.947855 2.561950 1.782522 0.000000 35 H 8.227288 3.061646 4.270118 4.699880 0.000000 36 H 9.963681 2.502272 4.748165 4.521653 1.777465 37 H 9.003250 2.488044 4.909281 4.831444 1.774747 38 H 8.741825 4.038729 2.568318 3.507204 3.450934 39 H 10.467990 4.301460 4.513821 4.670689 3.444667 40 H 13.943344 4.520777 6.127508 4.696194 6.453120 41 H 12.943769 5.786153 6.577148 6.217225 5.484362 42 H 12.001917 4.678383 3.636355 2.534596 6.707218 43 H 6.618878 5.166486 4.632373 5.207308 5.932837 44 H 11.474040 6.864973 4.778353 5.186518 7.124863 45 H 4.587329 6.825729 5.997442 7.007457 6.639700 46 H 4.600625 5.592860 4.469496 5.940957 3.822382 47 H 2.674412 8.950996 7.787395 9.076054 8.139464 48 H 2.673186 8.068154 6.702980 8.301955 6.074522 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964142 4.801386 0.000000 39 H 3.096305 4.633131 2.389499 0.000000 40 H 4.974688 6.200463 5.988236 4.955803 0.000000 41 H 4.460782 6.230391 4.724366 2.501722 4.297704 42 H 6.204992 6.991406 4.582125 5.346037 4.212772 43 H 6.842650 5.654773 6.600727 8.272172 9.365805 44 H 7.148663 8.296911 3.767890 4.598390 6.605088 45 H 7.950959 6.661208 7.482201 9.248835 11.196945 46 H 5.533658 4.945220 4.346804 5.923822 9.469206 47 H 9.689225 8.460595 8.859398 10.691136 13.301588 48 H 7.840784 7.198991 6.450567 8.003917 11.903160 41 42 43 44 45 41 H 0.000000 42 H 6.127641 0.000000 43 H 10.431285 7.513861 0.000000 44 H 5.502410 4.168940 9.341221 0.000000 45 H 11.600556 9.311125 2.266848 10.393022 0.000000 46 H 8.400474 8.023953 4.774215 7.656223 4.295454 47 H 13.147574 11.272108 4.702539 11.668126 2.461193 48 H 10.446466 10.257207 6.322342 9.331923 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894094 0.0617340 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6306604205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000676 -0.000003396 -0.000002106 2 9 0.000000420 -0.000002412 -0.000000065 3 9 -0.000000245 0.000001283 0.000000701 4 8 -0.000000478 0.000001412 0.000000632 5 7 -0.000000055 -0.000001035 0.000002941 6 7 0.000000518 -0.000000363 -0.000001492 7 7 -0.000000604 -0.000000384 0.000003603 8 7 -0.000000470 -0.000001529 0.000004844 9 7 -0.000000354 0.000002755 -0.000001258 10 6 0.000000240 -0.000000008 0.000000351 11 6 0.000000129 -0.000000498 -0.000001556 12 6 0.000000173 -0.000001142 0.000001462 13 6 -0.000000101 0.000000384 0.000000199 14 6 -0.000000047 0.000000883 -0.000002808 15 6 0.000000075 -0.000000909 -0.000001441 16 6 0.000000182 -0.000000945 0.000000332 17 6 -0.000000564 0.000001963 0.000000607 18 6 0.000000354 -0.000001107 -0.000001718 19 6 0.000000063 -0.000000602 0.000000274 20 6 -0.000000504 0.000002235 0.000000867 21 6 0.000000624 -0.000001877 0.000004221 22 6 0.000000827 -0.000002546 -0.000002059 23 6 -0.000000254 0.000001016 0.000000360 24 6 0.000000097 -0.000000382 -0.000001580 25 6 0.000000069 0.000000717 0.000005977 26 6 0.000000317 -0.000001122 -0.000002053 27 6 -0.000000249 0.000001328 -0.000001047 28 6 0.000000180 -0.000000383 -0.000001861 29 6 -0.000000345 0.000002102 -0.000000854 30 6 -0.000000078 0.000001294 -0.000001532 31 6 -0.000000597 0.000002103 -0.000001087 32 1 0.000000486 -0.000001431 -0.000001965 33 1 0.000000170 -0.000001429 0.000001623 34 1 0.000000450 -0.000002626 0.000001033 35 1 -0.000000250 0.000002044 -0.000002377 36 1 -0.000000148 0.000001485 -0.000002678 37 1 0.000000105 0.000000678 -0.000004007 38 1 -0.000000453 0.000001547 0.000001912 39 1 -0.000000589 0.000002891 0.000000880 40 1 0.000000329 -0.000001599 0.000000128 41 1 -0.000000785 0.000003461 0.000001075 42 1 0.000000390 -0.000003113 0.000003497 43 1 0.000000936 -0.000003695 -0.000002124 44 1 -0.000000605 0.000000999 0.000006176 45 1 0.000000630 -0.000002412 -0.000002470 46 1 -0.000000348 0.000001973 -0.000000745 47 1 0.000000354 -0.000001004 -0.000002253 48 1 -0.000000673 0.000003397 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000081 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 2.36D-11 DEPred=-2.75D-11 R=-8.60D-01 Trust test=-8.60D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.33190655D-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: 0.40009 0.59991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 -0.00000 0.00000 2.93959 R17 2.92478 0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 -0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.750200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758163 -1.550189 2.613111 2 9 0 -3.555648 -0.925080 1.740148 3 9 0 -6.938555 -0.986902 -1.491905 4 8 0 -0.783421 0.307305 -1.221381 5 7 0 -2.204378 2.004696 0.784807 6 7 0 1.569349 -1.036719 0.238606 7 7 0 -1.995118 2.742749 -0.324906 8 7 0 -3.830458 3.466159 0.764870 9 7 0 8.697239 0.779513 -1.731531 10 6 0 -1.506738 -0.179281 -0.116391 11 6 0 -0.867488 -1.537571 0.291262 12 6 0 -1.388238 0.834171 1.047366 13 6 0 -2.976243 -0.397447 -0.489808 14 6 0 -0.783587 -2.491015 -0.903362 15 6 0 0.498886 -1.349161 0.899718 16 6 0 -3.934665 -0.764755 0.452937 17 6 0 -3.420143 -0.237116 -1.803065 18 6 0 2.669329 -0.932453 1.066499 19 6 0 -5.270031 -0.968956 0.152468 20 6 0 -4.751843 -0.432973 -2.158342 21 6 0 -3.307335 2.438450 1.413082 22 6 0 2.416523 -1.173417 2.389561 23 6 0 -5.651654 -0.795629 -1.169346 24 6 0 3.974139 -0.574151 0.479255 25 6 0 -2.994042 3.608056 -0.292370 26 6 0 5.158278 -0.666199 1.223039 27 6 0 4.034644 -0.132376 -0.848756 28 6 0 6.375588 -0.316898 0.660469 29 6 0 5.247493 0.217934 -1.422729 30 6 0 6.421318 0.127332 -0.666645 31 6 0 7.682009 0.488572 -1.256398 32 1 0 -1.519264 -1.969132 1.058043 33 1 0 -0.343992 1.144549 1.132576 34 1 0 -1.719515 0.407354 1.993891 35 1 0 -0.125529 -2.073245 -1.665987 36 1 0 -1.773738 -2.651094 -1.336021 37 1 0 -0.383459 -3.455158 -0.582698 38 1 0 -1.026871 1.242046 -1.341377 39 1 0 -2.694935 0.040133 -2.559025 40 1 0 -5.980309 -1.249822 0.919814 41 1 0 -5.093295 -0.309527 -3.178883 42 1 0 -3.675471 1.985336 2.323096 43 1 0 3.095860 -1.143111 3.228503 44 1 0 -3.115531 4.364851 -1.053949 45 1 0 5.135485 -1.024388 2.246424 46 1 0 3.117861 -0.065280 -1.422394 47 1 0 7.289723 -0.391333 1.238468 48 1 0 5.291208 0.561984 -2.449966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445423 0.000000 3 F 8.741162 4.679107 0.000000 4 O 4.531014 4.239654 6.295540 0.000000 5 N 4.975596 3.364847 6.045288 2.987482 0.000000 6 N 2.561240 5.341600 8.682257 3.077903 4.877454 7 N 5.885730 4.489173 6.301568 2.864135 1.349064 8 N 7.045224 4.506626 5.880736 4.817467 2.186414 9 N 9.345178 12.848791 15.737080 9.506111 11.255145 10 C 3.802544 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351439 2.387200 3.818183 12 C 3.569841 2.876209 6.369476 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826784 14 C 3.953192 4.138191 6.363361 2.816333 5.007993 15 C 1.744521 4.162381 7.820909 2.981149 4.309200 16 C 5.225504 1.351396 3.585403 3.725988 3.282360 17 C 6.219727 3.611926 3.610847 2.754461 3.633303 18 C 2.534987 6.261325 9.942828 4.323526 5.697299 19 C 6.536950 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144186 4.592813 21 C 5.820445 3.388505 5.775617 4.225200 1.341412 22 C 1.715252 6.012506 10.130056 5.046888 5.833383 23 C 7.480781 3.588196 1.340426 4.991879 4.852242 24 C 3.981017 7.642690 11.096969 5.128695 6.702082 25 C 7.009162 4.999586 6.173468 4.079812 2.086778 26 C 4.698377 8.733094 12.401900 6.498206 7.844389 27 C 4.972931 8.058743 11.025196 4.852414 6.794189 28 C 6.073655 10.008249 13.503630 7.428486 8.889380 29 C 6.290338 9.423671 12.245660 6.034937 7.974718 30 C 6.755902 10.316980 13.431633 7.228305 8.946164 31 C 8.189584 11.715914 14.696713 8.467443 10.208124 32 H 2.789341 2.387922 6.069243 3.304451 4.041701 33 H 3.266243 3.868753 7.410752 2.536767 2.078902 34 H 3.217809 2.282795 6.429082 3.350262 2.061184 35 H 4.400588 4.968476 6.901288 2.509485 5.192072 36 H 4.818522 3.951853 5.428551 3.121857 5.134175 37 H 3.891709 4.675435 7.063159 3.837188 5.915727 38 H 5.159544 4.537284 6.319721 0.973349 2.547316 39 H 6.419034 4.489471 4.494647 2.348309 3.909139 40 H 6.954457 2.580191 2.608400 5.832409 4.986759 41 H 8.326223 5.190388 2.590311 4.773605 5.423312 42 H 5.678130 2.970641 5.834051 4.872685 2.128573 43 H 2.451377 6.819479 11.090362 6.078980 6.631204 44 H 7.964956 5.998671 6.591554 4.682995 3.127547 45 H 4.424012 8.706433 12.639579 6.988028 8.073739 46 H 4.904940 7.434827 10.098798 3.924186 6.122318 47 H 6.774502 10.870080 14.500122 8.468448 9.802282 48 H 7.116496 9.901276 12.364628 6.202854 8.290295 6 7 8 9 10 6 N 0.000000 7 N 5.225644 0.000000 8 N 7.050587 2.253753 0.000000 9 N 7.614916 10.961724 13.053477 0.000000 10 C 3.213026 2.969892 4.411976 10.375409 0.000000 11 C 2.488333 4.469044 5.834450 10.047118 1.555562 12 C 3.591886 2.427778 3.601611 10.461458 1.547727 13 C 4.647759 3.294029 4.151066 11.798190 1.531822 14 C 2.992554 5.403213 6.895966 10.063214 2.546838 15 C 1.296372 4.946058 6.476782 8.869482 2.534487 16 C 5.514895 4.082826 4.243677 12.912074 2.561590 17 C 5.450029 3.618736 4.525140 12.160165 2.551339 18 C 1.380665 6.099196 7.854043 6.862616 4.405228 19 C 6.840259 4.972896 4.702941 14.201804 3.854640 20 C 6.787292 4.587617 4.959572 13.510370 3.842477 21 C 6.102315 2.198889 1.322884 12.520002 3.526182 22 C 2.315814 6.493632 7.949217 7.761748 4.760260 23 C 7.360933 5.157854 5.022030 14.446033 4.320756 24 C 2.460670 6.876085 8.793032 5.387731 5.527272 25 C 6.533024 1.321992 1.355537 12.114367 4.072710 26 C 3.739893 8.073917 9.903720 4.831544 6.815687 27 C 2.842159 6.700656 8.798469 4.832249 5.589764 28 C 4.878119 8.966667 10.885118 3.509109 7.921711 29 C 4.226456 7.748247 9.886645 3.508771 6.890859 30 C 5.071104 8.820067 10.876392 2.595985 7.953041 31 C 6.475041 9.979769 12.061859 1.158054 9.283249 32 H 3.328724 4.933641 5.913540 10.941376 2.140798 33 H 3.036114 2.721160 4.204822 9.491059 2.159728 34 H 3.997875 3.302551 3.914442 11.069148 2.200615 35 H 2.752176 5.337384 7.093699 9.272742 2.809997 36 H 4.032603 5.492259 6.787093 11.025736 2.769232 37 H 3.215097 6.409209 7.848718 10.085204 3.494362 38 H 3.798615 2.054952 4.152475 9.742919 1.936758 39 H 5.212530 3.575635 4.906663 11.446094 2.725144 40 H 7.583324 5.776824 5.185204 15.052516 4.715148 41 H 7.523222 5.201950 5.603905 13.908978 4.717967 42 H 6.402036 3.226326 2.155210 13.075854 3.916641 43 H 3.358726 7.324253 8.676908 7.724886 5.770718 44 H 7.266068 2.101914 2.151016 12.363466 4.910841 45 H 4.092531 8.464547 10.136476 5.635980 7.100439 46 H 2.469920 5.935661 8.095327 5.651433 4.806824 47 H 5.842853 9.923451 11.779769 3.488965 8.902715 48 H 4.861738 7.896972 10.098227 3.487766 7.225449 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059705 0.000000 15 C 1.507547 2.889633 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840419 4.494165 17 C 3.548723 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425514 5.880544 4.269906 2.216367 19 C 4.441281 4.372692 2.449614 4.853826 5.829524 20 C 4.723231 4.816229 2.436807 4.643013 6.145021 21 C 4.797924 2.527923 3.431169 6.002904 5.394151 22 C 3.914102 4.506451 6.162370 4.777040 2.434717 23 C 5.056886 5.074129 2.788933 5.161702 6.512801 24 C 4.940129 5.573259 7.019837 5.312434 3.585361 25 C 5.598244 3.473894 4.010405 6.515988 6.180261 26 C 6.159331 6.718544 8.317241 6.569421 4.720265 27 C 5.225429 5.825559 7.025072 5.364840 4.127869 28 C 7.354489 7.858221 9.422651 7.643699 5.971468 29 C 6.588821 7.107324 8.299329 6.631899 5.513512 30 C 7.537651 8.026619 9.413863 7.669579 6.301485 31 C 8.921570 9.364622 10.722454 8.981586 7.721615 32 H 1.094993 2.806384 2.643638 2.158864 2.117160 33 H 2.859306 1.092724 3.455231 4.189943 2.642585 34 H 2.721696 1.089874 2.897555 4.203640 3.033788 35 H 2.160619 4.172504 3.509739 1.090490 2.738071 36 H 2.170086 4.239837 2.690915 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766536 3.750306 39 H 3.735351 3.917143 2.133605 3.577874 4.908516 40 H 5.159342 5.044444 3.426075 5.645392 6.479988 41 H 5.604234 5.735563 3.423561 5.339519 6.999165 42 H 4.942064 2.860788 3.752200 6.229828 5.529027 43 H 4.948849 5.364153 7.159069 5.825741 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037809 45 H 6.334170 6.888464 8.583714 6.863495 4.839126 46 H 4.581187 5.216671 6.173990 4.623298 3.728215 47 H 8.291632 8.766150 10.410429 8.612458 6.866414 48 H 7.060595 7.544562 8.550641 6.972511 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634555 6.767537 0.000000 19 C 1.383902 2.789585 7.991885 0.000000 20 C 2.756200 1.392123 8.106964 2.428094 0.000000 21 C 3.402344 4.185091 6.870489 4.129375 4.804867 22 C 6.652451 7.247168 1.368381 8.008090 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911145 7.745837 1.475048 9.258367 9.116996 25 C 4.534504 4.153205 7.384884 5.130989 4.785565 26 C 9.126027 9.106631 2.508040 10.487488 10.473711 27 C 8.099641 7.516350 2.484433 9.395706 8.888628 28 C 10.322062 10.101075 3.778905 11.674917 11.479498 29 C 9.423154 8.687902 3.763852 10.700854 10.047464 30 C 10.454457 9.913558 4.266656 11.771170 11.286214 31 C 11.808462 11.139266 5.704571 13.109716 12.500537 32 H 2.766015 3.846967 4.314984 3.986059 4.811910 33 H 4.123140 4.470984 3.660383 5.449164 5.722575 34 H 2.941983 4.210030 4.681569 4.229803 5.209818 35 H 4.550989 3.774208 4.071746 5.567059 4.933121 36 H 3.380569 2.959066 5.335417 4.155629 3.803338 37 H 4.574043 4.589830 4.289919 5.531750 5.540671 38 H 3.962585 2.851110 4.918151 5.012436 4.165157 39 H 3.355098 1.083637 6.547189 3.873186 2.148312 40 H 2.153584 3.872220 8.656701 1.082682 3.413417 41 H 3.839240 2.167384 8.869591 3.400585 1.083204 42 H 3.335818 4.693580 7.095704 3.997761 5.204814 43 H 7.568038 8.282258 2.213722 8.915181 9.545095 44 H 5.408746 4.672479 8.125412 5.877653 5.188093 45 H 9.249412 9.498260 2.735434 10.614259 10.840249 46 H 7.331047 6.551331 2.673530 8.582166 7.912589 47 H 11.258037 11.134449 4.655151 12.619845 12.511569 48 H 9.762367 8.771812 4.633909 10.984362 10.096427 21 22 23 24 25 21 C 0.000000 22 C 6.838248 0.000000 23 C 4.756473 8.826325 0.000000 24 C 7.935217 2.536643 9.768462 0.000000 25 C 2.091578 7.702561 5.217704 8.163444 0.000000 26 C 9.018956 3.022460 11.072258 1.401382 9.328775 27 C 8.101217 3.766799 9.714270 1.400870 7.981405 28 C 10.095413 4.404268 12.175055 2.421977 10.203094 29 C 9.282112 4.948111 10.949106 2.422059 8.982958 30 C 10.213385 5.202954 12.118631 2.791746 10.045124 31 C 11.475793 6.616688 13.395646 4.229677 11.164166 32 H 4.769699 4.230428 4.838906 5.697232 5.924830 33 H 3.245654 3.817515 6.102001 4.693295 3.888715 34 H 2.642699 4.445470 5.187962 5.972870 4.134719 35 H 6.321388 4.870235 5.693595 4.863808 6.510943 36 H 5.984392 5.798429 4.302182 6.375501 6.461835 37 H 6.875086 4.677667 5.930525 5.330723 7.535810 38 H 3.770802 5.622394 5.056712 5.623467 3.250874 39 H 4.680234 7.217216 3.372224 7.354253 4.237601 40 H 4.581643 8.524833 2.163075 9.987075 5.829765 41 H 5.641558 9.388889 2.141564 9.781123 5.299649 42 H 1.081186 6.862545 4.882235 8.274495 3.152496 43 H 7.558058 1.079927 9.796980 2.941676 8.488642 44 H 3.135929 8.551829 5.751155 8.775413 1.080509 45 H 9.163346 2.726803 11.317340 2.162019 9.695062 46 H 7.455987 4.031234 8.803513 2.146726 7.219814 47 H 10.969768 5.068012 13.169672 3.406306 11.139767 48 H 9.611410 5.890369 11.100871 3.406729 9.087307 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805470 6.152678 8.075682 7.531699 8.391815 33 H 5.793269 4.972792 6.892856 6.217146 7.073990 34 H 7.003625 6.440675 8.236094 7.761983 8.569133 35 H 6.184243 4.662818 7.124722 5.846199 6.978712 36 H 7.651238 6.349698 8.708958 7.585284 8.679093 37 H 6.461411 5.534555 7.555055 6.775314 7.690662 38 H 6.962305 5.267888 7.825221 6.357914 7.561307 39 H 8.745048 6.945647 9.631563 8.025270 9.311003 40 H 11.157987 10.231119 12.393781 11.563103 12.578305 41 H 11.162387 9.422321 12.094460 10.502104 11.793579 42 H 9.288482 8.601815 10.444539 9.837389 10.692796 43 H 2.915973 4.304293 4.246651 5.302446 5.276825 44 H 9.947464 8.449387 10.720976 9.342006 10.443086 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399654 3.328939 0.000000 34 H 9.947846 2.561952 1.782522 0.000000 35 H 8.227291 3.061646 4.270115 4.699880 0.000000 36 H 9.963684 2.502273 4.748163 4.521654 1.777465 37 H 9.003258 2.488043 4.909280 4.831445 1.774747 38 H 8.741827 4.038729 2.568321 3.507204 3.450934 39 H 10.467994 4.301456 4.513822 4.670689 3.444667 40 H 13.943344 4.520778 6.127508 4.696194 6.453127 41 H 12.943775 5.786149 6.577150 6.217226 5.484365 42 H 12.001893 4.678398 3.636347 2.534594 6.707232 43 H 6.618874 5.166486 4.632373 5.207307 5.932834 44 H 11.474031 6.864977 4.778353 5.186518 7.124870 45 H 4.587330 6.825722 5.997467 7.007474 6.639678 46 H 4.600625 5.592867 4.469450 5.940926 3.822413 47 H 2.674412 8.950992 7.787410 9.076064 8.139450 48 H 2.673186 8.068160 6.702944 8.301928 6.074544 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964137 4.801385 0.000000 39 H 3.096296 4.633125 2.389498 0.000000 40 H 4.974696 6.200466 5.988233 4.955803 0.000000 41 H 4.460777 6.230387 4.724364 2.501723 4.297704 42 H 6.205015 6.991420 4.582131 5.346061 4.212805 43 H 6.842651 5.654774 6.600734 8.272173 9.365803 44 H 7.148668 8.296917 3.767894 4.598405 6.605092 45 H 7.950940 6.661180 7.482224 9.248839 11.196946 46 H 5.533682 4.945261 4.346777 5.923820 9.469202 47 H 9.689213 8.460579 8.859417 10.691142 13.301590 48 H 7.840804 7.199025 6.450548 8.003918 11.903157 41 42 43 44 45 41 H 0.000000 42 H 6.127675 0.000000 43 H 10.431285 7.513845 0.000000 44 H 5.502427 4.168940 9.341221 0.000000 45 H 11.600557 9.311137 2.266858 10.393056 0.000000 46 H 8.400476 8.023908 4.774207 7.656173 4.295454 47 H 13.147579 11.272110 4.702542 11.668152 2.461194 48 H 10.446471 10.257163 6.322334 9.331876 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300392502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 45. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2416 912. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 45. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000781 -0.000003154 -0.000001967 2 9 0.000000516 -0.000002415 -0.000000110 3 9 -0.000000293 0.000001279 0.000000673 4 8 -0.000000339 0.000001415 0.000000664 5 7 0.000000032 -0.000001139 0.000003067 6 7 0.000000225 -0.000000173 -0.000001568 7 7 -0.000000262 0.000000243 0.000003966 8 7 -0.000000063 -0.000001215 0.000005333 9 7 -0.000000507 0.000002752 -0.000001151 10 6 0.000000020 0.000000020 0.000000271 11 6 0.000000164 -0.000000434 -0.000001580 12 6 0.000000195 -0.000001389 0.000001482 13 6 -0.000000080 0.000000357 0.000000366 14 6 -0.000000045 0.000001001 -0.000002748 15 6 0.000000306 -0.000001096 -0.000001634 16 6 0.000000139 -0.000000889 0.000000226 17 6 -0.000000481 0.000001924 0.000000635 18 6 0.000000340 -0.000001114 -0.000001685 19 6 0.000000089 -0.000000602 0.000000232 20 6 -0.000000530 0.000002247 0.000000811 21 6 0.000000177 -0.000002009 0.000003946 22 6 0.000000705 -0.000002764 -0.000001984 23 6 -0.000000215 0.000000988 0.000000557 24 6 0.000000160 -0.000000316 -0.000001596 25 6 -0.000000354 0.000000048 0.000005268 26 6 0.000000321 -0.000001133 -0.000002036 27 6 -0.000000225 0.000001311 -0.000001056 28 6 0.000000169 -0.000000370 -0.000001859 29 6 -0.000000403 0.000002114 -0.000000972 30 6 -0.000000172 0.000001287 -0.000001392 31 6 -0.000000320 0.000002097 -0.000001275 32 1 0.000000404 -0.000001433 -0.000001896 33 1 0.000000207 -0.000001434 0.000001590 34 1 0.000000468 -0.000002601 0.000001051 35 1 -0.000000264 0.000002012 -0.000002395 36 1 -0.000000146 0.000001477 -0.000002680 37 1 0.000000110 0.000000662 -0.000004013 38 1 -0.000000439 0.000001539 0.000001890 39 1 -0.000000648 0.000002901 0.000000846 40 1 0.000000333 -0.000001596 0.000000105 41 1 -0.000000782 0.000003476 0.000001033 42 1 0.000000429 -0.000003138 0.000003472 43 1 0.000000892 -0.000003735 -0.000002098 44 1 -0.000000601 0.000001033 0.000006229 45 1 0.000000652 -0.000002376 -0.000002460 46 1 -0.000000352 0.000001953 -0.000000769 47 1 0.000000356 -0.000000986 -0.000002224 48 1 -0.000000666 0.000003376 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000012 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 2.27D-12 DEPred=-3.75D-11 R=-6.06D-02 Trust test=-6.06D-02 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.42640939D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 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2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71729 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 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0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12064 -0.00000 0.00000 0.00000 0.00000 -3.12064 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 0.00000 0.00000 -0.00000 -0.00000 3.12441 D112 -0.01065 0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.762126D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550191 2.613110 2 9 0 -3.555647 -0.925078 1.740149 3 9 0 -6.938556 -0.986903 -1.491901 4 8 0 -0.783422 0.307303 -1.221383 5 7 0 -2.204377 2.004697 0.784804 6 7 0 1.569349 -1.036719 0.238605 7 7 0 -1.995118 2.742748 -0.324910 8 7 0 -3.830454 3.466161 0.764868 9 7 0 8.697239 0.779517 -1.731528 10 6 0 -1.506738 -0.179282 -0.116393 11 6 0 -0.867488 -1.537572 0.291261 12 6 0 -1.388237 0.834172 1.047364 13 6 0 -2.976243 -0.397447 -0.489807 14 6 0 -0.783587 -2.491017 -0.903363 15 6 0 0.498886 -1.349161 0.899717 16 6 0 -3.934665 -0.764754 0.452938 17 6 0 -3.420145 -0.237118 -1.803065 18 6 0 2.669328 -0.932454 1.066499 19 6 0 -5.270032 -0.968955 0.152470 20 6 0 -4.751845 -0.432975 -2.158341 21 6 0 -3.307332 2.438452 1.413081 22 6 0 2.416522 -1.173418 2.389561 23 6 0 -5.651655 -0.795630 -1.169343 24 6 0 3.974139 -0.574151 0.479255 25 6 0 -2.994041 3.608056 -0.292373 26 6 0 5.158278 -0.666205 1.223038 27 6 0 4.034643 -0.132369 -0.848753 28 6 0 6.375588 -0.316903 0.660469 29 6 0 5.247492 0.217942 -1.422726 30 6 0 6.421318 0.127334 -0.666643 31 6 0 7.682009 0.488575 -1.256395 32 1 0 -1.519265 -1.969132 1.058042 33 1 0 -0.343990 1.144550 1.132572 34 1 0 -1.719514 0.407355 1.993889 35 1 0 -0.125528 -2.073246 -1.665987 36 1 0 -1.773738 -2.651095 -1.336022 37 1 0 -0.383460 -3.455159 -0.582698 38 1 0 -1.026872 1.242044 -1.341380 39 1 0 -2.694937 0.040130 -2.559025 40 1 0 -5.980309 -1.249819 0.919818 41 1 0 -5.093298 -0.309531 -3.178881 42 1 0 -3.675467 1.985340 2.323097 43 1 0 3.095859 -1.143113 3.228503 44 1 0 -3.115530 4.364849 -1.053954 45 1 0 5.135486 -1.024399 2.246421 46 1 0 3.117860 -0.065269 -1.422390 47 1 0 7.289724 -0.391342 1.238467 48 1 0 5.291207 0.561996 -2.449960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445422 0.000000 3 F 8.741160 4.679107 0.000000 4 O 4.531016 4.239654 6.295540 0.000000 5 N 4.975597 3.364847 6.045288 2.987482 0.000000 6 N 2.561240 5.341599 8.682257 3.077904 4.877453 7 N 5.885732 4.489172 6.301567 2.864134 1.349064 8 N 7.045225 4.506626 5.880739 4.817467 2.186414 9 N 9.345178 12.848790 15.737082 9.506112 11.255142 10 C 3.802545 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351438 2.387200 3.818183 12 C 3.569842 2.876209 6.369476 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826784 14 C 3.953192 4.138192 6.363362 2.816332 5.007993 15 C 1.744521 4.162381 7.820909 2.981150 4.309200 16 C 5.225503 1.351396 3.585403 3.725988 3.282360 17 C 6.219727 3.611926 3.610847 2.754461 3.633303 18 C 2.534987 6.261324 9.942828 4.323528 5.697298 19 C 6.536949 2.337041 2.342702 4.862712 4.317486 20 C 7.373947 4.107466 2.352166 4.144186 4.592814 21 C 5.820445 3.388506 5.775619 4.225201 1.341412 22 C 1.715252 6.012505 10.130056 5.046890 5.833384 23 C 7.480780 3.588196 1.340426 4.991879 4.852242 24 C 3.981017 7.642688 11.096970 5.128696 6.702080 25 C 7.009163 4.999585 6.173469 4.079812 2.086778 26 C 4.698377 8.733093 12.401901 6.498209 7.844390 27 C 4.972931 8.058741 11.025197 4.852413 6.794183 28 C 6.073655 10.008248 13.503631 7.428488 8.889380 29 C 6.290338 9.423669 12.245661 6.034936 7.974713 30 C 6.755901 10.316979 13.431635 7.228306 8.946161 31 C 8.189584 11.715912 14.696715 8.467444 10.208122 32 H 2.789341 2.387922 6.069242 3.304451 4.041702 33 H 3.266245 3.868753 7.410752 2.536768 2.078902 34 H 3.217810 2.282794 6.429082 3.350262 2.061184 35 H 4.400588 4.968478 6.901290 2.509484 5.192072 36 H 4.818522 3.951855 5.428552 3.121856 5.134175 37 H 3.891708 4.675436 7.063160 3.837188 5.915727 38 H 5.159546 4.537284 6.319721 0.973349 2.547316 39 H 6.419034 4.489471 4.494647 2.348309 3.909139 40 H 6.954455 2.580191 2.608400 5.832409 4.986759 41 H 8.326223 5.190388 2.590311 4.773605 5.423312 42 H 5.678129 2.970643 5.834054 4.872686 2.128573 43 H 2.451377 6.819477 11.090361 6.078982 6.631204 44 H 7.964958 5.998670 6.591554 4.682995 3.127547 45 H 4.424012 8.706432 12.639579 6.988030 8.073743 46 H 4.904940 7.434825 10.098800 3.924184 6.122309 47 H 6.774502 10.870080 14.500123 8.468451 9.802283 48 H 7.116496 9.901274 12.364630 6.202853 8.290287 6 7 8 9 10 6 N 0.000000 7 N 5.225643 0.000000 8 N 7.050586 2.253753 0.000000 9 N 7.614916 10.961722 13.053473 0.000000 10 C 3.213026 2.969891 4.411977 10.375408 0.000000 11 C 2.488333 4.469044 5.834451 10.047118 1.555562 12 C 3.591884 2.427778 3.601611 10.461455 1.547727 13 C 4.647759 3.294028 4.151067 11.798190 1.531822 14 C 2.992554 5.403213 6.895967 10.063215 2.546838 15 C 1.296372 4.946058 6.476782 8.869482 2.534487 16 C 5.514895 4.082825 4.243678 12.912074 2.561590 17 C 5.450030 3.618736 4.525143 12.160167 2.551339 18 C 1.380665 6.099196 7.854042 6.862616 4.405228 19 C 6.840259 4.972896 4.702943 14.201804 3.854640 20 C 6.787293 4.587617 4.959574 13.510372 3.842477 21 C 6.102313 2.198889 1.322884 12.519998 3.526182 22 C 2.315814 6.493634 7.949216 7.761747 4.760260 23 C 7.360934 5.157853 5.022032 14.446034 4.320756 24 C 2.460670 6.876084 8.793030 5.387731 5.527272 25 C 6.533024 1.321992 1.355537 12.114364 4.072710 26 C 3.739893 8.073920 9.903720 4.831544 6.815688 27 C 2.842159 6.700651 8.798463 4.832249 5.589763 28 C 4.878118 8.966669 10.885117 3.509109 7.921712 29 C 4.226456 7.748242 9.886639 3.508771 6.890858 30 C 5.071104 8.820066 10.876388 2.595985 7.953041 31 C 6.475041 9.979767 12.061855 1.158054 9.283249 32 H 3.328724 4.933640 5.913541 10.941376 2.140798 33 H 3.036112 2.721161 4.204821 9.491056 2.159728 34 H 3.997873 3.302551 3.914442 11.069145 2.200615 35 H 2.752176 5.337383 7.093700 9.272743 2.809997 36 H 4.032603 5.492258 6.787094 11.025737 2.769232 37 H 3.215098 6.409208 7.848719 10.085206 3.494362 38 H 3.798615 2.054951 4.152476 9.742919 1.936758 39 H 5.212531 3.575635 4.906665 11.446096 2.725144 40 H 7.583323 5.776823 5.185206 15.052516 4.715148 41 H 7.523223 5.201949 5.603908 13.908981 4.717967 42 H 6.402034 3.226326 2.155210 13.075849 3.916642 43 H 3.358726 7.324255 8.676908 7.724886 5.770719 44 H 7.266068 2.101914 2.151016 12.363464 4.910841 45 H 4.092531 8.464552 10.136479 5.635980 7.100440 46 H 2.469921 5.935652 8.095318 5.651433 4.806822 47 H 5.842852 9.923455 11.779770 3.488965 8.902716 48 H 4.861739 7.896965 10.098218 3.487766 7.225447 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059706 0.000000 15 C 1.507547 2.889632 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840420 4.494165 17 C 3.548723 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425513 5.880544 4.269906 2.216367 19 C 4.441281 4.372692 2.449614 4.853827 5.829524 20 C 4.723231 4.816229 2.436807 4.643013 6.145021 21 C 4.797925 2.527923 3.431171 6.002905 5.394150 22 C 3.914102 4.506451 6.162370 4.777040 2.434717 23 C 5.056886 5.074129 2.788933 5.161702 6.512800 24 C 4.940129 5.573257 7.019838 5.312435 3.585361 25 C 5.598244 3.473894 4.010406 6.515988 6.180261 26 C 6.159330 6.718545 8.317241 6.569420 4.720264 27 C 5.225430 5.825554 7.025071 5.364843 4.127869 28 C 7.354489 7.858221 9.422652 7.643699 5.971467 29 C 6.588822 7.107319 8.299329 6.631901 5.513512 30 C 7.537651 8.026617 9.413863 7.669579 6.301485 31 C 8.921570 9.364619 10.722454 8.981587 7.721615 32 H 1.094993 2.806385 2.643637 2.158864 2.117159 33 H 2.859306 1.092724 3.455232 4.189942 2.642585 34 H 2.721696 1.089874 2.897555 4.203640 3.033787 35 H 2.160619 4.172504 3.509740 1.090490 2.738071 36 H 2.170086 4.239837 2.690915 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766536 3.750307 39 H 3.735351 3.917143 2.133605 3.577874 4.908517 40 H 5.159343 5.044444 3.426075 5.645394 6.479988 41 H 5.604234 5.735563 3.423560 5.339520 6.999165 42 H 4.942065 2.860788 3.752202 6.229830 5.529026 43 H 4.948849 5.364153 7.159069 5.825741 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037809 45 H 6.334169 6.888467 8.583715 6.863492 4.839126 46 H 4.581188 5.216664 6.173990 4.623303 3.728215 47 H 8.291631 8.766151 10.410430 8.612457 6.866414 48 H 7.060595 7.544556 8.550641 6.972515 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634554 6.767538 0.000000 19 C 1.383902 2.789585 7.991885 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402345 4.185093 6.870487 4.129377 4.804869 22 C 6.652450 7.247168 1.368381 8.008089 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911144 7.745838 1.475048 9.258367 9.116997 25 C 4.534504 4.153206 7.384884 5.130989 4.785566 26 C 9.126027 9.106632 2.508039 10.487488 10.473712 27 C 8.099640 7.516352 2.484433 9.395706 8.888630 28 C 10.322061 10.101076 3.778905 11.674917 11.479500 29 C 9.423153 8.687904 3.763852 10.700854 10.047465 30 C 10.454456 9.913560 4.266656 11.771170 11.286216 31 C 11.808461 11.139268 5.704571 13.109716 12.500539 32 H 2.766014 3.846966 4.314984 3.986059 4.811909 33 H 4.123140 4.470984 3.660382 5.449164 5.722576 34 H 2.941983 4.210030 4.681568 4.229803 5.209817 35 H 4.550991 3.774209 4.071746 5.567061 4.933123 36 H 3.380571 2.959065 5.335417 4.155631 3.803338 37 H 4.574044 4.589830 4.289920 5.531751 5.540671 38 H 3.962585 2.851111 4.918152 5.012436 4.165158 39 H 3.355098 1.083637 6.547190 3.873186 2.148312 40 H 2.153584 3.872220 8.656700 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335820 4.693583 7.095702 3.997764 5.204817 43 H 7.568037 8.282258 2.213722 8.915180 9.545095 44 H 5.408746 4.672480 8.125413 5.877653 5.188094 45 H 9.249412 9.498261 2.735434 10.614259 10.840249 46 H 7.331046 6.551332 2.673530 8.582165 7.912590 47 H 11.258037 11.134450 4.655151 12.619845 12.511571 48 H 9.762366 8.771813 4.633909 10.984362 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838247 0.000000 23 C 4.756475 8.826325 0.000000 24 C 7.935215 2.536643 9.768462 0.000000 25 C 2.091578 7.702562 5.217704 8.163443 0.000000 26 C 9.018956 3.022460 11.072258 1.401382 9.328777 27 C 8.101210 3.766798 9.714271 1.400870 7.981399 28 C 10.095412 4.404268 12.175055 2.421977 10.203095 29 C 9.282106 4.948111 10.949107 2.422059 8.982953 30 C 10.213381 5.202953 12.118632 2.791746 10.045122 31 C 11.475789 6.616688 13.395647 4.229677 11.164163 32 H 4.769700 4.230428 4.838905 5.697232 5.924830 33 H 3.245653 3.817515 6.102001 4.693293 3.888715 34 H 2.642699 4.445469 5.187962 5.972868 4.134719 35 H 6.321390 4.870234 5.693597 4.863808 6.510943 36 H 5.984394 5.798428 4.302183 6.375501 6.461835 37 H 6.875087 4.677666 5.930526 5.330724 7.535810 38 H 3.770802 5.622396 5.056712 5.623468 3.250874 39 H 4.680236 7.217217 3.372224 7.354255 4.237602 40 H 4.581644 8.524831 2.163075 9.987074 5.829765 41 H 5.641560 9.388889 2.141564 9.781125 5.299650 42 H 1.081186 6.862543 4.882238 8.274492 3.152496 43 H 7.558057 1.079927 9.796979 2.941676 8.488643 44 H 3.135929 8.551830 5.751155 8.775413 1.080509 45 H 9.163349 2.726803 11.317340 2.162019 9.695066 46 H 7.455978 4.031233 8.803514 2.146726 7.219805 47 H 10.969768 5.068013 13.169673 3.406306 11.139770 48 H 9.611402 5.890368 11.100872 3.406729 9.087298 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805470 6.152678 8.075681 7.531700 8.391815 33 H 5.793269 4.972786 6.892856 6.217140 7.073987 34 H 7.003625 6.440670 8.236093 7.761978 8.569129 35 H 6.184241 4.662821 7.124721 5.846201 6.978713 36 H 7.651236 6.349700 8.708958 7.585286 8.679094 37 H 6.461409 5.534559 7.555054 6.775319 7.690664 38 H 6.962308 5.267886 7.825224 6.357912 7.561308 39 H 8.745050 6.945649 9.631565 8.025272 9.311005 40 H 11.157986 10.231119 12.393780 11.563103 12.578305 41 H 11.162388 9.422324 12.094462 10.502107 11.793581 42 H 9.288480 8.601809 10.444537 9.837382 10.692791 43 H 2.915973 4.304292 4.246651 5.302445 5.276824 44 H 9.947467 8.449382 10.720978 9.342001 10.443085 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399651 3.328940 0.000000 34 H 9.947842 2.561953 1.782522 0.000000 35 H 8.227292 3.061646 4.270114 4.699880 0.000000 36 H 9.963685 2.502273 4.748163 4.521655 1.777465 37 H 9.003260 2.488042 4.909280 4.831445 1.774747 38 H 8.741827 4.038729 2.568321 3.507204 3.450934 39 H 10.467997 4.301455 4.513822 4.670689 3.444668 40 H 13.943344 4.520777 6.127508 4.696193 6.453129 41 H 12.943778 5.786147 6.577150 6.217226 5.484367 42 H 12.001888 4.678399 3.636346 2.534594 6.707233 43 H 6.618873 5.166486 4.632374 5.207306 5.932834 44 H 11.474029 6.864977 4.778353 5.186518 7.124870 45 H 4.587330 6.825721 5.997470 7.007475 6.639675 46 H 4.600625 5.592867 4.469441 5.940919 3.822418 47 H 2.674412 8.950992 7.787411 9.076064 8.139448 48 H 2.673186 8.068160 6.702936 8.301922 6.074548 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964136 4.801385 0.000000 39 H 3.096294 4.633125 2.389498 0.000000 40 H 4.974698 6.200467 5.988233 4.955803 0.000000 41 H 4.460777 6.230387 4.724364 2.501723 4.297704 42 H 6.205018 6.991422 4.582132 5.346063 4.212807 43 H 6.842651 5.654774 6.600736 8.272174 9.365801 44 H 7.148667 8.296917 3.767893 4.598406 6.605091 45 H 7.950938 6.661176 7.482228 9.248841 11.196945 46 H 5.533687 4.945269 4.346773 5.923821 9.469201 47 H 9.689211 8.460577 8.859420 10.691144 13.301589 48 H 7.840807 7.199031 6.450545 8.003920 11.903157 41 42 43 44 45 41 H 0.000000 42 H 6.127678 0.000000 43 H 10.431286 7.513843 0.000000 44 H 5.502428 4.168940 9.341223 0.000000 45 H 11.600558 9.311138 2.266860 10.393062 0.000000 46 H 8.400478 8.023899 4.774206 7.656164 4.295454 47 H 13.147581 11.272109 4.702542 11.668156 2.461194 48 H 10.446474 10.257155 6.322333 9.331868 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300173083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1537 403. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000799 -0.000003121 -0.000001966 2 9 0.000000515 -0.000002420 -0.000000134 3 9 -0.000000314 0.000001275 0.000000657 4 8 -0.000000323 0.000001405 0.000000685 5 7 0.000000068 -0.000001150 0.000003132 6 7 0.000000131 -0.000000182 -0.000001574 7 7 -0.000000266 0.000000281 0.000004001 8 7 -0.000000034 -0.000001218 0.000005348 9 7 -0.000000499 0.000002749 -0.000001157 10 6 -0.000000017 0.000000009 0.000000251 11 6 0.000000169 -0.000000438 -0.000001571 12 6 0.000000208 -0.000001422 0.000001475 13 6 -0.000000092 0.000000343 0.000000397 14 6 -0.000000040 0.000001018 -0.000002734 15 6 0.000000351 -0.000001102 -0.000001678 16 6 0.000000158 -0.000000877 0.000000187 17 6 -0.000000437 0.000001926 0.000000678 18 6 0.000000303 -0.000001120 -0.000001683 19 6 0.000000119 -0.000000606 0.000000252 20 6 -0.000000539 0.000002255 0.000000780 21 6 0.000000122 -0.000002012 0.000003881 22 6 0.000000682 -0.000002787 -0.000001943 23 6 -0.000000228 0.000000981 0.000000594 24 6 0.000000179 -0.000000305 -0.000001602 25 6 -0.000000383 0.000000060 0.000005234 26 6 0.000000385 -0.000001101 -0.000002020 27 6 -0.000000193 0.000001312 -0.000001119 28 6 0.000000176 -0.000000323 -0.000001943 29 6 -0.000000335 0.000002092 -0.000000949 30 6 -0.000000151 0.000001286 -0.000001382 31 6 -0.000000434 0.000002065 -0.000001222 32 1 0.000000410 -0.000001428 -0.000001897 33 1 0.000000205 -0.000001436 0.000001591 34 1 0.000000471 -0.000002592 0.000001051 35 1 -0.000000269 0.000002005 -0.000002396 36 1 -0.000000144 0.000001476 -0.000002681 37 1 0.000000110 0.000000661 -0.000004019 38 1 -0.000000441 0.000001540 0.000001883 39 1 -0.000000652 0.000002908 0.000000840 40 1 0.000000329 -0.000001598 0.000000100 41 1 -0.000000785 0.000003480 0.000001020 42 1 0.000000441 -0.000003140 0.000003464 43 1 0.000000900 -0.000003736 -0.000002081 44 1 -0.000000598 0.000001035 0.000006240 45 1 0.000000648 -0.000002368 -0.000002443 46 1 -0.000000360 0.000001943 -0.000000772 47 1 0.000000333 -0.000000979 -0.000002222 48 1 -0.000000674 0.000003356 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000023 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 Trust test= 0.00D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.37278726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71729 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 0.00000 0.00000 -0.00000 -0.00000 1.92743 A22 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 -0.00000 2.13219 A28 2.11554 -0.00000 0.00000 0.00000 0.00000 2.11554 A29 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 -0.00000 0.00000 0.00000 0.00000 1.91796 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 -0.00000 1.90302 A34 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 -0.00000 0.00000 0.00000 0.00000 2.06351 A44 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A45 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 -0.00000 0.00000 0.00000 0.00000 2.11464 A50 2.12642 -0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A55 2.13965 -0.00000 0.00000 -0.00000 -0.00000 2.13965 A56 2.21850 -0.00000 0.00000 0.00000 0.00000 2.21850 A57 1.92124 0.00000 0.00000 0.00000 0.00000 1.92124 A58 2.10960 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09389 A78 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A80 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A81 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A84 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00621 D2 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00612 -0.00000 0.00000 0.00000 0.00000 -0.00611 D4 3.12664 0.00000 0.00000 0.00000 0.00000 3.12664 D5 -2.90048 0.00000 0.00000 0.00000 0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 0.00000 0.00000 -0.82161 D7 1.30043 -0.00000 0.00000 0.00000 0.00000 1.30043 D8 3.02896 -0.00000 0.00000 -0.00001 -0.00001 3.02896 D9 0.01399 -0.00000 0.00000 -0.00000 -0.00000 0.01399 D10 -1.01983 -0.00000 0.00000 -0.00000 -0.00000 -1.01984 D11 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0.00000 -0.00000 -0.00000 -3.13350 D102 0.02102 -0.00000 0.00000 -0.00000 -0.00000 0.02102 D103 0.00803 0.00000 0.00000 -0.00000 -0.00000 0.00803 D104 -3.12064 -0.00000 0.00000 -0.00000 -0.00000 -3.12064 D105 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D106 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01064 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13413 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 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=-8.081748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758163 -1.550188 2.613109 2 9 0 -3.555649 -0.925091 1.740144 3 9 0 -6.938553 -0.986898 -1.491912 4 8 0 -0.783420 0.307313 -1.221375 5 7 0 -2.204381 2.004695 0.784818 6 7 0 1.569350 -1.036717 0.238604 7 7 0 -1.995117 2.742755 -0.324889 8 7 0 -3.830466 3.466152 0.764879 9 7 0 8.697241 0.779501 -1.731537 10 6 0 -1.506738 -0.179278 -0.116389 11 6 0 -0.867487 -1.537569 0.291260 12 6 0 -1.388240 0.834169 1.047374 13 6 0 -2.976242 -0.397443 -0.489808 14 6 0 -0.783586 -2.491010 -0.903368 15 6 0 0.498887 -1.349160 0.899716 16 6 0 -3.934665 -0.764758 0.452933 17 6 0 -3.420142 -0.237106 -1.803065 18 6 0 2.669330 -0.932452 1.066498 19 6 0 -5.270031 -0.968959 0.152462 20 6 0 -4.751841 -0.432962 -2.158345 21 6 0 -3.307345 2.438440 1.413088 22 6 0 2.416523 -1.173417 2.389559 23 6 0 -5.651652 -0.795625 -1.169351 24 6 0 3.974141 -0.574151 0.479253 25 6 0 -2.994046 3.608056 -0.292356 26 6 0 5.158275 -0.666164 1.223049 27 6 0 4.034650 -0.132414 -0.848770 28 6 0 6.375585 -0.316867 0.660477 29 6 0 5.247500 0.217893 -1.422745 30 6 0 6.421320 0.127325 -0.666650 31 6 0 7.682011 0.488562 -1.256404 32 1 0 -1.519263 -1.969133 1.058039 33 1 0 -0.343995 1.144548 1.132586 34 1 0 -1.719519 0.407347 1.993896 35 1 0 -0.125529 -2.073236 -1.665992 36 1 0 -1.773737 -2.651088 -1.336026 37 1 0 -0.383456 -3.455153 -0.582707 38 1 0 -1.026869 1.242055 -1.341367 39 1 0 -2.694934 0.040150 -2.559022 40 1 0 -5.980309 -1.249830 0.919806 41 1 0 -5.093292 -0.309510 -3.178884 42 1 0 -3.675485 1.985319 2.323097 43 1 0 3.095859 -1.143115 3.228502 44 1 0 -3.115532 4.364855 -1.053931 45 1 0 5.135479 -1.024321 2.246445 46 1 0 3.117871 -0.065344 -1.422417 47 1 0 7.289717 -0.391274 1.238486 48 1 0 5.291218 0.561913 -2.449991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445423 0.000000 3 F 8.741162 4.679107 0.000000 4 O 4.531010 4.239654 6.295540 0.000000 5 N 4.975591 3.364850 6.045288 2.987482 0.000000 6 N 2.561240 5.341600 8.682256 3.077903 4.877457 7 N 5.885723 4.489178 6.301572 2.864136 1.349064 8 N 7.045220 4.506626 5.880728 4.817464 2.186414 9 N 9.345179 12.848795 15.737079 9.506112 11.255155 10 C 3.802542 2.863736 5.661177 1.407464 2.463457 11 C 2.834410 3.114580 6.351439 2.387200 3.818183 12 C 3.569836 2.876210 6.369476 2.406368 1.450914 13 C 4.990259 2.363643 4.129355 2.416679 2.826784 14 C 3.953194 4.138187 6.363360 2.816334 5.007993 15 C 1.744521 4.162381 7.820910 2.981148 4.309200 16 C 5.225503 1.351396 3.585403 3.725988 3.282362 17 C 6.219727 3.611926 3.610847 2.754461 3.633302 18 C 2.534988 6.261326 9.942828 4.323524 5.697300 19 C 6.536951 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144186 4.592812 21 C 5.820442 3.388504 5.775607 4.225197 1.341412 22 C 1.715252 6.012507 10.130057 5.046885 5.833382 23 C 7.480782 3.588196 1.340426 4.991880 4.852241 24 C 3.981018 7.642691 11.096969 5.128694 6.702086 25 C 7.009156 4.999588 6.173466 4.079810 2.086778 26 C 4.698377 8.733092 12.401900 6.498200 7.844376 27 C 4.972932 8.058749 11.025196 4.852421 6.794214 28 C 6.073655 10.008248 13.503628 7.428480 8.889372 29 C 6.290340 9.423678 12.245659 6.034943 7.974743 30 C 6.755903 10.316983 13.431632 7.228305 8.946172 31 C 8.189585 11.715917 14.696712 8.467444 10.208134 32 H 2.789342 2.387919 6.069245 3.304451 4.041700 33 H 3.266236 3.868753 7.410752 2.536768 2.078902 34 H 3.217806 2.282795 6.429081 3.350262 2.061184 35 H 4.400590 4.968473 6.901285 2.509485 5.192072 36 H 4.818523 3.951847 5.428550 3.121860 5.134175 37 H 3.891712 4.675431 7.063159 3.837188 5.915727 38 H 5.159539 4.537285 6.319723 0.973349 2.547316 39 H 6.419033 4.489471 4.494647 2.348310 3.909136 40 H 6.954458 2.580191 2.608400 5.832409 4.986761 41 H 8.326223 5.190388 2.590311 4.773606 5.423310 42 H 5.678129 2.970637 5.834037 4.872682 2.128573 43 H 2.451376 6.819480 11.090363 6.078977 6.631203 44 H 7.964950 5.998674 6.591553 4.682994 3.127547 45 H 4.424012 8.706428 12.639579 6.988018 8.073713 46 H 4.904942 7.434838 10.098799 3.924202 6.122362 47 H 6.774501 10.870077 14.500120 8.468440 9.802264 48 H 7.116498 9.901286 12.364628 6.202866 8.290333 6 7 8 9 10 6 N 0.000000 7 N 5.225645 0.000000 8 N 7.050589 2.253753 0.000000 9 N 7.614916 10.961731 13.053491 0.000000 10 C 3.213026 2.969893 4.411973 10.375411 0.000000 11 C 2.488333 4.469045 5.834448 10.047117 1.555562 12 C 3.591889 2.427778 3.601611 10.461466 1.547728 13 C 4.647759 3.294033 4.151061 11.798191 1.531822 14 C 2.992553 5.403216 6.895962 10.063210 2.546839 15 C 1.296371 4.946057 6.476782 8.869481 2.534487 16 C 5.514896 4.082831 4.243674 12.912076 2.561590 17 C 5.450029 3.618739 4.525131 12.160164 2.551340 18 C 1.380665 6.099194 7.854045 6.862617 4.405228 19 C 6.840259 4.972902 4.702936 14.201805 3.854640 20 C 6.787292 4.587621 4.959561 13.510368 3.842477 21 C 6.102318 2.198889 1.322884 12.520017 3.526178 22 C 2.315814 6.493628 7.949217 7.761749 4.760259 23 C 7.360933 5.157858 5.022022 14.446032 4.320756 24 C 2.460670 6.876085 8.793038 5.387731 5.527273 25 C 6.533025 1.321992 1.355537 12.114378 4.072708 26 C 3.739896 8.073900 9.903707 4.831544 6.815684 27 C 2.842156 6.700682 8.798499 4.832249 5.589772 28 C 4.878120 8.966654 10.885109 3.509109 7.921708 29 C 4.226454 7.748272 9.886675 3.508771 6.890866 30 C 5.071104 8.820073 10.876404 2.595985 7.953043 31 C 6.475041 9.979775 12.061872 1.158054 9.283251 32 H 3.328724 4.933641 5.913537 10.941375 2.140798 33 H 3.036117 2.721159 4.204823 9.491070 2.159728 34 H 3.997878 3.302551 3.914443 11.069158 2.200615 35 H 2.752176 5.337386 7.093695 9.272738 2.809997 36 H 4.032603 5.492263 6.787088 11.025732 2.769232 37 H 3.215095 6.409211 7.848714 10.085196 3.494362 38 H 3.798614 2.054953 4.152473 9.742921 1.936758 39 H 5.212530 3.575636 4.906653 11.446092 2.725145 40 H 7.583324 5.776829 5.185201 15.052517 4.715148 41 H 7.523222 5.201952 5.603893 13.908975 4.717967 42 H 6.402039 3.226326 2.155210 13.075871 3.916636 43 H 3.358726 7.324249 8.676910 7.724890 5.770718 44 H 7.266069 2.101914 2.151016 12.363476 4.910840 45 H 4.092536 8.464515 10.136447 5.635980 7.100431 46 H 2.469914 5.935708 8.095376 5.651433 4.806838 47 H 5.842855 9.923427 11.779750 3.488965 8.902710 48 H 4.861734 7.897013 10.098273 3.487767 7.225459 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530127 0.000000 14 C 1.530759 3.902283 3.059705 0.000000 15 C 1.507547 2.889633 3.861744 2.489913 0.000000 16 C 3.167168 3.064997 1.393648 3.840416 4.494165 17 C 3.548724 3.660772 1.395492 3.583429 4.888811 18 C 3.670999 4.425516 5.880544 4.269906 2.216367 19 C 4.441280 4.372692 2.449614 4.853823 5.829524 20 C 4.723232 4.816228 2.436807 4.643014 6.145022 21 C 4.797922 2.527923 3.431163 6.002899 5.394151 22 C 3.914102 4.506450 6.162370 4.777040 2.434717 23 C 5.056886 5.074128 2.788933 5.161700 6.512801 24 C 4.940129 5.573263 7.019838 5.312433 3.585361 25 C 5.598243 3.473894 4.010403 6.515986 6.180259 26 C 6.159333 6.718536 8.317238 6.569430 4.720267 27 C 5.225426 5.825580 7.025076 5.364825 4.127867 28 C 7.354491 7.858216 9.422649 7.643705 5.971469 29 C 6.588818 7.107343 8.299333 6.631885 5.513510 30 C 7.537651 8.026627 9.413863 7.669575 6.301485 31 C 8.921569 9.364630 10.722455 8.981582 7.721615 32 H 1.094993 2.806382 2.643638 2.158864 2.117160 33 H 2.859305 1.092724 3.455231 4.189943 2.642585 34 H 2.721696 1.089874 2.897555 4.203639 3.033789 35 H 2.160619 4.172505 3.509737 1.090490 2.738072 36 H 2.170086 4.239837 2.690914 1.092345 3.443600 37 H 2.162228 4.697343 4.010081 1.092016 2.722373 38 H 3.227566 2.450111 2.685733 3.766537 3.750304 39 H 3.735353 3.917142 2.133605 3.577878 4.908517 40 H 5.159342 5.044444 3.426075 5.645389 6.479988 41 H 5.604236 5.735562 3.423561 5.339521 6.999166 42 H 4.942060 2.860787 3.752191 6.229822 5.529028 43 H 4.948849 5.364152 7.159069 5.825741 3.494276 44 H 6.457698 4.456990 4.797617 7.243171 7.037807 45 H 6.334175 6.888445 8.583710 6.863514 4.839130 46 H 4.581181 5.216706 6.173999 4.623271 3.728211 47 H 8.291635 8.766138 10.410425 8.612470 6.866416 48 H 7.060590 7.544590 8.550647 6.972490 6.151355 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634555 6.767537 0.000000 19 C 1.383901 2.789585 7.991886 0.000000 20 C 2.756200 1.392123 8.106964 2.428094 0.000000 21 C 3.402338 4.185081 6.870493 4.129368 4.804856 22 C 6.652451 7.247167 1.368381 8.008090 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911145 7.745837 1.475048 9.258367 9.116995 25 C 4.534504 4.153200 7.384884 5.130989 4.785560 26 C 9.126025 9.106628 2.508040 10.487487 10.473709 27 C 8.099646 7.516353 2.484434 9.395709 8.888629 28 C 10.322060 10.101072 3.778905 11.674916 11.479496 29 C 9.423158 8.687904 3.763852 10.700857 10.047464 30 C 10.454458 9.913557 4.266657 11.771171 11.286213 31 C 11.808463 11.139265 5.704571 13.109716 12.500535 32 H 2.766014 3.846969 4.314984 3.986060 4.811912 33 H 4.123141 4.470983 3.660385 5.449164 5.722575 34 H 2.941983 4.210029 4.681573 4.229802 5.209817 35 H 4.550986 3.774207 4.071747 5.567055 4.933120 36 H 3.380566 2.959069 5.335417 4.155626 3.803340 37 H 4.574041 4.589832 4.289918 5.531748 5.540673 38 H 3.962586 2.851111 4.918148 5.012437 4.165158 39 H 3.355098 1.083637 6.547188 3.873186 2.148312 40 H 2.153584 3.872220 8.656702 1.082682 3.413417 41 H 3.839240 2.167384 8.869590 3.400585 1.083204 42 H 3.335808 4.693569 7.095710 3.997749 5.204800 43 H 7.568038 8.282258 2.213722 8.915182 9.545095 44 H 5.408748 4.672476 8.125411 5.877655 5.188090 45 H 9.249409 9.498257 2.735435 10.614257 10.840247 46 H 7.331055 6.551336 2.673530 8.582171 7.912591 47 H 11.258033 11.134445 4.655151 12.619842 12.511566 48 H 9.762373 8.771815 4.633910 10.984366 10.096428 21 22 23 24 25 21 C 0.000000 22 C 6.838250 0.000000 23 C 4.756463 8.826326 0.000000 24 C 7.935224 2.536644 9.768461 0.000000 25 C 2.091578 7.702558 5.217701 8.163447 0.000000 26 C 9.018946 3.022458 11.072256 1.401382 9.328759 27 C 8.101245 3.766802 9.714271 1.400870 7.981433 28 C 10.095408 4.404268 12.175053 2.421977 10.203082 29 C 9.282141 4.948114 10.949107 2.422060 8.982987 30 C 10.213397 5.202955 12.118631 2.791747 10.045133 31 C 11.475807 6.616690 13.395645 4.229677 11.164176 32 H 4.769695 4.230428 4.838908 5.697232 5.924828 33 H 3.245656 3.817512 6.102001 4.693300 3.888715 34 H 2.642700 4.445471 5.187961 5.972876 4.134719 35 H 6.321385 4.870236 5.693592 4.863807 6.510940 36 H 5.984386 5.798429 4.302180 6.375500 6.461834 37 H 6.875082 4.677667 5.930525 5.330720 7.535808 38 H 3.770799 5.622390 5.056713 5.623465 3.250872 39 H 4.680225 7.217215 3.372224 7.354253 4.237594 40 H 4.581637 8.524834 2.163075 9.987076 5.829766 41 H 5.641547 9.388888 2.141564 9.781122 5.299643 42 H 1.081186 6.862550 4.882221 8.274504 3.152496 43 H 7.558061 1.079927 9.796981 2.941678 8.488640 44 H 3.135929 8.551826 5.751155 8.775415 1.080509 45 H 9.163322 2.726799 11.317339 2.162019 9.695030 46 H 7.456032 4.031237 8.803516 2.146726 7.219863 47 H 10.969753 5.068011 13.169670 3.406306 11.139743 48 H 9.611452 5.890372 11.100872 3.406729 9.087352 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385763 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437930 32 H 6.805473 6.152675 8.075684 7.531696 8.391815 33 H 5.793257 4.972819 6.892849 6.217171 7.074000 34 H 7.003619 6.440695 8.236092 7.762002 8.569141 35 H 6.184253 4.662802 7.124729 5.846184 6.978709 36 H 7.651246 6.349685 8.708964 7.585271 8.679090 37 H 6.461423 5.534532 7.555063 6.775293 7.690655 38 H 6.962294 5.267902 7.825212 6.357927 7.561309 39 H 8.745045 6.945648 9.631560 8.025270 9.311002 40 H 11.157986 10.231122 12.393780 11.563107 12.578306 41 H 11.162385 9.422321 12.094457 10.502103 11.793577 42 H 9.288476 8.601843 10.444538 9.837417 10.692810 43 H 2.915970 4.304299 4.246650 5.302452 5.276828 44 H 9.947446 8.449415 10.720962 9.342035 10.443093 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874843 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801039 0.000000 33 H 8.399664 3.328937 0.000000 34 H 9.947855 2.561950 1.782522 0.000000 35 H 8.227287 3.061646 4.270117 4.699880 0.000000 36 H 9.963680 2.502272 4.748164 4.521653 1.777465 37 H 9.003251 2.488043 4.909280 4.831444 1.774747 38 H 8.741829 4.038729 2.568320 3.507204 3.450935 39 H 10.467993 4.301459 4.513821 4.670688 3.444669 40 H 13.943345 4.520778 6.127508 4.696193 6.453123 41 H 12.943772 5.786152 6.577149 6.217225 5.484364 42 H 12.001909 4.678392 3.636350 2.534595 6.707227 43 H 6.618877 5.166486 4.632371 5.207308 5.932836 44 H 11.474040 6.864976 4.778353 5.186518 7.124869 45 H 4.587329 6.825729 5.997442 7.007457 6.639698 46 H 4.600625 5.592860 4.469495 5.940957 3.822382 47 H 2.674412 8.950996 7.787394 9.076055 8.139462 48 H 2.673186 8.068155 6.702980 8.301955 6.074521 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964140 4.801386 0.000000 39 H 3.096302 4.633129 2.389498 0.000000 40 H 4.974691 6.200463 5.988235 4.955803 0.000000 41 H 4.460781 6.230390 4.724365 2.501723 4.297704 42 H 6.205006 6.991415 4.582129 5.346051 4.212794 43 H 6.842651 5.654774 6.600730 8.272172 9.365804 44 H 7.148668 8.296916 3.767892 4.598400 6.605095 45 H 7.950958 6.661208 7.482205 9.248836 11.196944 46 H 5.533658 4.945221 4.346807 5.923825 9.469207 47 H 9.689224 8.460596 8.859402 10.691138 13.301588 48 H 7.840783 7.198992 6.450571 8.003920 11.903161 41 42 43 44 45 41 H 0.000000 42 H 6.127661 0.000000 43 H 10.431285 7.513852 0.000000 44 H 5.502423 4.168940 9.341218 0.000000 45 H 11.600557 9.311117 2.266847 10.393021 0.000000 46 H 8.400476 8.023950 4.774214 7.656223 4.295454 47 H 13.147576 11.272099 4.702538 11.668125 2.461193 48 H 10.446469 10.257203 6.322341 9.331924 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617340 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300984502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 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 0.000000734 -0.000003333 -0.000002045 2 9 0.000000474 -0.000002418 -0.000000084 3 9 -0.000000271 0.000001283 0.000000692 4 8 -0.000000408 0.000001425 0.000000692 5 7 0.000000026 -0.000001127 0.000003016 6 7 0.000000278 -0.000000297 -0.000001525 7 7 -0.000000504 -0.000000105 0.000003761 8 7 -0.000000318 -0.000001459 0.000005039 9 7 -0.000000426 0.000002748 -0.000001210 10 6 0.000000055 0.000000007 0.000000309 11 6 0.000000211 -0.000000495 -0.000001519 12 6 0.000000182 -0.000001286 0.000001472 13 6 -0.000000087 0.000000386 0.000000306 14 6 -0.000000048 0.000001001 -0.000002752 15 6 0.000000167 -0.000000967 -0.000001582 16 6 0.000000192 -0.000000880 0.000000198 17 6 -0.000000501 0.000001930 0.000000664 18 6 0.000000429 -0.000001159 -0.000001767 19 6 0.000000089 -0.000000609 0.000000291 20 6 -0.000000478 0.000002256 0.000000833 21 6 0.000000395 -0.000001903 0.000004135 22 6 0.000000741 -0.000002588 -0.000002001 23 6 -0.000000278 0.000000986 0.000000451 24 6 0.000000090 -0.000000338 -0.000001615 25 6 -0.000000050 0.000000478 0.000005622 26 6 0.000000295 -0.000001156 -0.000002041 27 6 -0.000000229 0.000001325 -0.000000996 28 6 0.000000240 -0.000000371 -0.000001865 29 6 -0.000000438 0.000002127 -0.000000956 30 6 -0.000000169 0.000001257 -0.000001401 31 6 -0.000000391 0.000002131 -0.000001199 32 1 0.000000451 -0.000001431 -0.000001960 33 1 0.000000181 -0.000001419 0.000001601 34 1 0.000000472 -0.000002592 0.000001023 35 1 -0.000000263 0.000002015 -0.000002392 36 1 -0.000000142 0.000001481 -0.000002679 37 1 0.000000110 0.000000671 -0.000004013 38 1 -0.000000434 0.000001545 0.000001894 39 1 -0.000000639 0.000002886 0.000000859 40 1 0.000000321 -0.000001596 0.000000112 41 1 -0.000000789 0.000003468 0.000001047 42 1 0.000000424 -0.000003135 0.000003483 43 1 0.000000931 -0.000003705 -0.000002071 44 1 -0.000000607 0.000001008 0.000006200 45 1 0.000000643 -0.000002405 -0.000002465 46 1 -0.000000352 0.000001967 -0.000000759 47 1 0.000000352 -0.000000999 -0.000002249 48 1 -0.000000661 0.000003391 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000050 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 5.00D-12 DEPred=-8.08D-12 R=-6.19D-01 Trust test=-6.19D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-5.95375401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 -0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71729 0.00000 0.00000 0.00000 0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -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 0.000290 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.199896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550188 2.613113 2 9 0 -3.555649 -0.925070 1.740152 3 9 0 -6.938557 -0.986913 -1.491898 4 8 0 -0.783424 0.307296 -1.221388 5 7 0 -2.204377 2.004699 0.784793 6 7 0 1.569348 -1.036720 0.238607 7 7 0 -1.995124 2.742741 -0.324928 8 7 0 -3.830443 3.466176 0.764866 9 7 0 8.697237 0.779524 -1.731524 10 6 0 -1.506739 -0.179284 -0.116395 11 6 0 -0.867489 -1.537573 0.291264 12 6 0 -1.388237 0.834174 1.047357 13 6 0 -2.976244 -0.397451 -0.489808 14 6 0 -0.783587 -2.491022 -0.903357 15 6 0 0.498885 -1.349161 0.899720 16 6 0 -3.934666 -0.764753 0.452940 17 6 0 -3.420146 -0.237131 -1.803066 18 6 0 2.669328 -0.932453 1.066501 19 6 0 -5.270033 -0.968955 0.152473 20 6 0 -4.751845 -0.432990 -2.158341 21 6 0 -3.307320 2.438468 1.413081 22 6 0 2.416522 -1.173413 2.389562 23 6 0 -5.651656 -0.795638 -1.169342 24 6 0 3.974138 -0.574150 0.479257 25 6 0 -2.994037 3.608060 -0.292383 26 6 0 5.158281 -0.666240 1.223028 27 6 0 4.034637 -0.132331 -0.848739 28 6 0 6.375592 -0.316936 0.660460 29 6 0 5.247487 0.217982 -1.422711 30 6 0 6.421316 0.127339 -0.666640 31 6 0 7.682007 0.488581 -1.256391 32 1 0 -1.519266 -1.969131 1.058046 33 1 0 -0.343990 1.144552 1.132564 34 1 0 -1.719514 0.407362 1.993884 35 1 0 -0.125527 -2.073254 -1.665982 36 1 0 -1.773738 -2.651100 -1.336017 37 1 0 -0.383462 -3.455164 -0.582688 38 1 0 -1.026876 1.242036 -1.341389 39 1 0 -2.694938 0.040113 -2.559028 40 1 0 -5.980310 -1.249815 0.919822 41 1 0 -5.093299 -0.309552 -3.178882 42 1 0 -3.675449 1.985364 2.323103 43 1 0 3.095859 -1.143102 3.228504 44 1 0 -3.115529 4.364849 -1.053968 45 1 0 5.135492 -1.024466 2.246400 46 1 0 3.117851 -0.065203 -1.422368 47 1 0 7.289731 -0.391404 1.238448 48 1 0 5.291197 0.562066 -2.449936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445425 0.000000 3 F 8.741160 4.679107 0.000000 4 O 4.531019 4.239655 6.295539 0.000000 5 N 4.975601 3.364846 6.045290 2.987482 0.000000 6 N 2.561240 5.341601 8.682257 3.077906 4.877453 7 N 5.885737 4.489167 6.301561 2.864132 1.349064 8 N 7.045227 4.506632 5.880762 4.817473 2.186414 9 N 9.345177 12.848789 15.737083 9.506113 11.255136 10 C 3.802547 2.863738 5.661177 1.407464 2.463457 11 C 2.834410 3.114585 6.351438 2.387200 3.818184 12 C 3.569846 2.876209 6.369477 2.406367 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826785 14 C 3.953191 4.138197 6.363362 2.816332 5.007993 15 C 1.744521 4.162383 7.820909 2.981151 4.309200 16 C 5.225504 1.351396 3.585403 3.725988 3.282360 17 C 6.219728 3.611927 3.610847 2.754460 3.633306 18 C 2.534987 6.261326 9.942828 4.323530 5.697299 19 C 6.536950 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144185 4.592816 21 C 5.820447 3.388514 5.775641 4.225207 1.341412 22 C 1.715253 6.012506 10.130056 5.046892 5.833385 23 C 7.480781 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642689 11.096970 5.128698 6.702079 25 C 7.009167 4.999587 6.173480 4.079816 2.086778 26 C 4.698377 8.733097 12.401902 6.498216 7.844405 27 C 4.972929 8.058736 11.025196 4.852407 6.794160 28 C 6.073655 10.008252 13.503632 7.428494 8.889393 29 C 6.290337 9.423665 12.245661 6.034931 7.974691 30 C 6.755900 10.316979 13.431636 7.228307 8.946157 31 C 8.189583 11.715912 14.696716 8.467445 10.208116 32 H 2.789341 2.387926 6.069241 3.304451 4.041703 33 H 3.266249 3.868753 7.410753 2.536768 2.078902 34 H 3.217813 2.282793 6.429082 3.350261 2.061183 35 H 4.400585 4.968482 6.901292 2.509484 5.192072 36 H 4.818521 3.951861 5.428552 3.121853 5.134175 37 H 3.891706 4.675440 7.063158 3.837187 5.915727 38 H 5.159551 4.537283 6.319719 0.973349 2.547315 39 H 6.419034 4.489471 4.494647 2.348308 3.909142 40 H 6.954457 2.580190 2.608400 5.832409 4.986759 41 H 8.326222 5.190388 2.590311 4.773604 5.423315 42 H 5.678129 2.970658 5.834085 4.872693 2.128573 43 H 2.451378 6.819479 11.090361 6.078983 6.631204 44 H 7.964962 5.998670 6.591561 4.682999 3.127547 45 H 4.424012 8.706440 12.639579 6.988041 8.073772 46 H 4.904938 7.434817 10.098798 3.924168 6.122267 47 H 6.774502 10.870086 14.500125 8.468460 9.802305 48 H 7.116494 9.901268 12.364630 6.202843 8.290253 6 7 8 9 10 6 N 0.000000 7 N 5.225645 0.000000 8 N 7.050586 2.253753 0.000000 9 N 7.614916 10.961721 13.053460 0.000000 10 C 3.213026 2.969888 4.411984 10.375407 0.000000 11 C 2.488333 4.469042 5.834458 10.047119 1.555562 12 C 3.591884 2.427778 3.601612 10.461450 1.547727 13 C 4.647759 3.294023 4.151081 11.798190 1.531823 14 C 2.992554 5.403209 6.895977 10.063218 2.546839 15 C 1.296372 4.946059 6.476784 8.869482 2.534488 16 C 5.514896 4.082819 4.243691 12.912074 2.561591 17 C 5.450030 3.618731 4.525163 12.160167 2.551339 18 C 1.380664 6.099199 7.854039 6.862616 4.405228 19 C 6.840259 4.972889 4.702960 14.201805 3.854640 20 C 6.787293 4.587612 4.959598 13.510373 3.842477 21 C 6.102313 2.198889 1.322885 12.519985 3.526190 22 C 2.315815 6.493638 7.949213 7.761746 4.760261 23 C 7.360934 5.157847 5.022055 14.446035 4.320756 24 C 2.460670 6.876087 8.793025 5.387731 5.527272 25 C 6.533026 1.321992 1.355537 12.114357 4.072714 26 C 3.739890 8.073941 9.903733 4.831544 6.815693 27 C 2.842163 6.700630 8.798435 4.832249 5.589756 28 C 4.878117 8.966688 10.885126 3.509109 7.921716 29 C 4.226459 7.748222 9.886610 3.508771 6.890852 30 C 5.071104 8.820066 10.876378 2.595985 7.953040 31 C 6.475041 9.979766 12.061843 1.158054 9.283248 32 H 3.328724 4.933639 5.913548 10.941377 2.140799 33 H 3.036111 2.721164 4.204818 9.491050 2.159728 34 H 3.997873 3.302551 3.914441 11.069140 2.200615 35 H 2.752174 5.337381 7.093709 9.272745 2.809998 36 H 4.032603 5.492252 6.787106 11.025739 2.769231 37 H 3.215099 6.409206 7.848727 10.085211 3.494362 38 H 3.798618 2.054948 4.152481 9.742920 1.936758 39 H 5.212530 3.575632 4.906684 11.446097 2.725144 40 H 7.583324 5.776817 5.185221 15.052516 4.715148 41 H 7.523222 5.201945 5.603934 13.908983 4.717967 42 H 6.402033 3.226326 2.155210 13.075833 3.916651 43 H 3.358726 7.324259 8.676901 7.724882 5.770719 44 H 7.266070 2.101914 2.151016 12.363458 4.910845 45 H 4.092525 8.464589 10.136508 5.635981 7.100448 46 H 2.469928 5.935607 8.095271 5.651433 4.806808 47 H 5.842850 9.923484 11.779790 3.488965 8.902723 48 H 4.861742 7.896929 10.098174 3.487766 7.225438 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507547 2.889633 3.861744 2.489913 0.000000 16 C 3.167170 3.064996 1.393648 3.840422 4.494166 17 C 3.548722 3.660773 1.395492 3.583426 4.888810 18 C 3.670999 4.425513 5.880545 4.269906 2.216367 19 C 4.441282 4.372692 2.449614 4.853829 5.829524 20 C 4.723229 4.816230 2.436807 4.643011 6.145021 21 C 4.797932 2.527923 3.431186 6.002914 5.394151 22 C 3.914102 4.506452 6.162371 4.777040 2.434717 23 C 5.056886 5.074129 2.788933 5.161703 6.512800 24 C 4.940130 5.573256 7.019838 5.312435 3.585361 25 C 5.598249 3.473894 4.010413 6.515993 6.180263 26 C 6.159327 6.718556 8.317245 6.569409 4.720262 27 C 5.225433 5.825536 7.025068 5.364857 4.127871 28 C 7.354487 7.858230 9.422655 7.643691 5.971466 29 C 6.588825 7.107303 8.299326 6.631914 5.513514 30 C 7.537652 8.026613 9.413863 7.669582 6.301486 31 C 8.921571 9.364615 10.722455 8.981590 7.721616 32 H 1.094993 2.806386 2.643637 2.158864 2.117159 33 H 2.859306 1.092724 3.455232 4.189942 2.642585 34 H 2.721697 1.089874 2.897554 4.203640 3.033787 35 H 2.160619 4.172503 3.509742 1.090490 2.738070 36 H 2.170086 4.239837 2.690915 1.092345 3.443600 37 H 2.162228 4.697344 4.010081 1.092016 2.722374 38 H 3.227567 2.450111 2.685730 3.766535 3.750309 39 H 3.735348 3.917144 2.133604 3.577869 4.908515 40 H 5.159344 5.044444 3.426075 5.645397 6.479988 41 H 5.604232 5.735564 3.423561 5.339517 6.999164 42 H 4.942074 2.860788 3.752221 6.229843 5.529027 43 H 4.948850 5.364153 7.159070 5.825742 3.494277 44 H 6.457702 4.456991 4.797622 7.243176 7.037811 45 H 6.334163 6.888489 8.583720 6.863472 4.839121 46 H 4.581194 5.216632 6.173982 4.623331 3.728219 47 H 8.291628 8.766167 10.410435 8.612444 6.866412 48 H 7.060600 7.544531 8.550636 6.972536 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634555 6.767538 0.000000 19 C 1.383902 2.789585 7.991885 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402360 4.185112 6.870484 4.129395 4.804891 22 C 6.652451 7.247168 1.368380 8.008089 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911145 7.745839 1.475048 9.258367 9.116997 25 C 4.534509 4.153218 7.384885 5.130996 4.785579 26 C 9.126030 9.106635 2.508039 10.487491 10.473714 27 C 8.099637 7.516349 2.484433 9.395704 8.888629 28 C 10.322065 10.101079 3.778905 11.674920 11.479502 29 C 9.423150 8.687902 3.763852 10.700852 10.047465 30 C 10.454456 9.913561 4.266656 11.771171 11.286217 31 C 11.808461 11.139269 5.704570 13.109716 12.500540 32 H 2.766015 3.846964 4.314984 3.986059 4.811907 33 H 4.123140 4.470985 3.660382 5.449164 5.722577 34 H 2.941982 4.210030 4.681568 4.229802 5.209818 35 H 4.550994 3.774209 4.071744 5.567064 4.933124 36 H 3.380575 2.959061 5.335416 4.155634 3.803335 37 H 4.574045 4.589827 4.289920 5.531751 5.540667 38 H 3.962583 2.851109 4.918156 5.012433 4.165155 39 H 3.355098 1.083637 6.547189 3.873186 2.148312 40 H 2.153584 3.872220 8.656701 1.082682 3.413417 41 H 3.839241 2.167384 8.869591 3.400585 1.083204 42 H 3.335842 4.693606 7.095696 3.997791 5.204844 43 H 7.568037 8.282258 2.213721 8.915181 9.545095 44 H 5.408749 4.672489 8.125415 5.877657 5.188104 45 H 9.249417 9.498263 2.735433 10.614262 10.840250 46 H 7.331040 6.551327 2.673530 8.582161 7.912587 47 H 11.258042 11.134454 4.655150 12.619848 12.511573 48 H 9.762361 8.771810 4.633909 10.984359 10.096429 21 22 23 24 25 21 C 0.000000 22 C 6.838243 0.000000 23 C 4.756497 8.826325 0.000000 24 C 7.935208 2.536642 9.768462 0.000000 25 C 2.091578 7.702562 5.217715 8.163442 0.000000 26 C 9.018966 3.022461 11.072260 1.401382 9.328795 27 C 8.101183 3.766795 9.714270 1.400870 7.981373 28 C 10.095418 4.404269 12.175057 2.421977 10.203110 29 C 9.282079 4.948108 10.949107 2.422059 8.982927 30 C 10.213370 5.202952 12.118633 2.791746 10.045117 31 C 11.475777 6.616686 13.395648 4.229677 11.164156 32 H 4.769708 4.230429 4.838904 5.697232 5.924835 33 H 3.245648 3.817516 6.102002 4.693291 3.888714 34 H 2.642698 4.445470 5.187962 5.972867 4.134718 35 H 6.321398 4.870232 5.693599 4.863807 6.510949 36 H 5.984406 5.798429 4.302183 6.375501 6.461841 37 H 6.875095 4.677667 5.930524 5.330726 7.535815 38 H 3.770806 5.622400 5.056709 5.623471 3.250877 39 H 4.680253 7.217216 3.372224 7.354255 4.237615 40 H 4.581660 8.524832 2.163075 9.987075 5.829769 41 H 5.641583 9.388889 2.141564 9.781125 5.299665 42 H 1.081186 6.862536 4.882267 8.274483 3.152496 43 H 7.558049 1.079927 9.796980 2.941674 8.488641 44 H 3.135930 8.551832 5.751163 8.775413 1.080509 45 H 9.163373 2.726807 11.317342 2.162018 9.695100 46 H 7.455934 4.031229 8.803511 2.146726 7.219758 47 H 10.969784 5.068014 13.169676 3.406306 11.139795 48 H 9.611362 5.890364 11.100871 3.406729 9.087256 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805466 6.152682 8.075679 7.531703 8.391816 33 H 5.793284 4.972763 6.892866 6.217120 7.073983 34 H 7.003635 6.440654 8.236101 7.761964 8.569126 35 H 6.184229 4.662835 7.124712 5.846214 6.978714 36 H 7.651226 6.349713 8.708950 7.585298 8.679096 37 H 6.461394 5.534581 7.555044 6.775339 7.690668 38 H 6.962322 5.267875 7.825236 6.357903 7.561310 39 H 8.745052 6.945646 9.631567 8.025270 9.311006 40 H 11.157989 10.231116 12.393782 11.563101 12.578305 41 H 11.162389 9.422323 12.094463 10.502108 11.793583 42 H 9.288486 8.601781 10.444539 9.837354 10.692778 43 H 2.915976 4.304286 4.246652 5.302439 5.276820 44 H 9.947487 8.449356 10.720995 9.341975 10.443081 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399645 3.328940 0.000000 34 H 9.947838 2.561954 1.782522 0.000000 35 H 8.227293 3.061646 4.270113 4.699880 0.000000 36 H 9.963687 2.502274 4.748162 4.521656 1.777465 37 H 9.003265 2.488042 4.909280 4.831445 1.774747 38 H 8.741829 4.038729 2.568323 3.507204 3.450934 39 H 10.467998 4.301452 4.513822 4.670688 3.444666 40 H 13.943344 4.520779 6.127508 4.696193 6.453133 41 H 12.943780 5.786145 6.577151 6.217226 5.484366 42 H 12.001873 4.678411 3.636340 2.534593 6.707245 43 H 6.618869 5.166487 4.632374 5.207307 5.932833 44 H 11.474024 6.864980 4.778354 5.186517 7.124875 45 H 4.587330 6.825714 5.997499 7.007496 6.639654 46 H 4.600625 5.592874 4.469399 5.940891 3.822449 47 H 2.674412 8.950988 7.787430 9.076078 8.139434 48 H 2.673186 8.068166 6.702905 8.301900 6.074570 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964132 4.801385 0.000000 39 H 3.096287 4.633119 2.389496 0.000000 40 H 4.974702 6.200469 5.988231 4.955803 0.000000 41 H 4.460772 6.230382 4.724362 2.501723 4.297704 42 H 6.205035 6.991434 4.582137 5.346083 4.212833 43 H 6.842652 5.654776 6.600739 8.272173 9.365802 44 H 7.148671 8.296920 3.767896 4.598418 6.605094 45 H 7.950918 6.661147 7.482249 9.248843 11.196948 46 H 5.533711 4.945309 4.346745 5.923816 9.469197 47 H 9.689198 8.460558 8.859438 10.691148 13.301593 48 H 7.840827 7.199063 6.450526 8.003917 11.903153 41 42 43 44 45 41 H 0.000000 42 H 6.127706 0.000000 43 H 10.431285 7.513832 0.000000 44 H 5.502441 4.168940 9.341222 0.000000 45 H 11.600558 9.311157 2.266871 10.393098 0.000000 46 H 8.400477 8.023858 4.774198 7.656115 4.295453 47 H 13.147583 11.272119 4.702546 11.668185 2.461195 48 H 10.446475 10.257116 6.322325 9.331824 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6295224405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3388 446. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2246 2048. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000801 -0.000002822 -0.000001889 2 9 0.000000600 -0.000002411 -0.000000123 3 9 -0.000000325 0.000001275 0.000000656 4 8 -0.000000223 0.000001385 0.000000678 5 7 0.000000101 -0.000001153 0.000003191 6 7 -0.000000051 0.000000024 -0.000001596 7 7 0.000000055 0.000000846 0.000004376 8 7 0.000000441 -0.000000757 0.000005910 9 7 -0.000000598 0.000002775 -0.000001067 10 6 -0.000000143 0.000000023 0.000000196 11 6 0.000000247 -0.000000377 -0.000001574 12 6 0.000000221 -0.000001628 0.000001503 13 6 -0.000000050 0.000000324 0.000000501 14 6 -0.000000044 0.000001088 -0.000002703 15 6 0.000000479 -0.000001353 -0.000001782 16 6 0.000000129 -0.000000850 0.000000114 17 6 -0.000000423 0.000001896 0.000000663 18 6 0.000000359 -0.000001037 -0.000001664 19 6 0.000000093 -0.000000606 0.000000229 20 6 -0.000000547 0.000002258 0.000000757 21 6 -0.000000277 -0.000002213 0.000003592 22 6 0.000000634 -0.000003061 -0.000001957 23 6 -0.000000206 0.000000975 0.000000669 24 6 0.000000158 -0.000000259 -0.000001600 25 6 -0.000000862 -0.000000699 0.000004515 26 6 0.000000357 -0.000001141 -0.000002023 27 6 -0.000000162 0.000001303 -0.000001089 28 6 0.000000176 -0.000000333 -0.000001951 29 6 -0.000000367 0.000002130 -0.000001023 30 6 -0.000000242 0.000001301 -0.000001279 31 6 -0.000000238 0.000002021 -0.000001386 32 1 0.000000339 -0.000001425 -0.000001848 33 1 0.000000234 -0.000001455 0.000001567 34 1 0.000000485 -0.000002582 0.000001072 35 1 -0.000000281 0.000001980 -0.000002412 36 1 -0.000000145 0.000001465 -0.000002687 37 1 0.000000114 0.000000646 -0.000004024 38 1 -0.000000432 0.000001531 0.000001867 39 1 -0.000000693 0.000002911 0.000000816 40 1 0.000000330 -0.000001594 0.000000091 41 1 -0.000000774 0.000003485 0.000001009 42 1 0.000000475 -0.000003145 0.000003458 43 1 0.000000867 -0.000003785 -0.000002053 44 1 -0.000000592 0.000001076 0.000006285 45 1 0.000000673 -0.000002357 -0.000002445 46 1 -0.000000366 0.000001947 -0.000000790 47 1 0.000000342 -0.000000982 -0.000002199 48 1 -0.000000669 0.000003361 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000074 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -1.36D-12 DEPred=-3.20D-11 R= 4.26D-02 Trust test= 4.26D-02 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.12362710D-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= 2.06676510D-03 Quartic linear search produced a step of -0.51259. Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 0.00000 -0.00000 2.18841 R16 2.93959 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1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 0.00000 -0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 -0.00000 0.00000 -0.00000 1.79209 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 -0.00000 0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 -0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 -0.00000 -0.00000 0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 -0.00000 0.00000 -0.00000 0.02102 D103 0.00803 0.00000 -0.00000 0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 -0.00000 0.00000 -0.00000 -3.12064 D105 3.13521 0.00000 0.00000 -0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 -0.00000 0.00000 -0.00349 D107 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 -0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D111 3.12441 0.00000 0.00000 -0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 -0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 -0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.025143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550192 2.613110 2 9 0 -3.555646 -0.925078 1.740150 3 9 0 -6.938557 -0.986903 -1.491898 4 8 0 -0.783423 0.307302 -1.221384 5 7 0 -2.204376 2.004697 0.784803 6 7 0 1.569349 -1.036719 0.238605 7 7 0 -1.995117 2.742748 -0.324912 8 7 0 -3.830453 3.466162 0.764867 9 7 0 8.697238 0.779519 -1.731526 10 6 0 -1.506738 -0.179282 -0.116394 11 6 0 -0.867489 -1.537572 0.291261 12 6 0 -1.388236 0.834172 1.047363 13 6 0 -2.976243 -0.397447 -0.489807 14 6 0 -0.783587 -2.491017 -0.903363 15 6 0 0.498886 -1.349162 0.899717 16 6 0 -3.934664 -0.764754 0.452939 17 6 0 -3.420146 -0.237119 -1.803064 18 6 0 2.669328 -0.932454 1.066499 19 6 0 -5.270032 -0.968955 0.152472 20 6 0 -4.751846 -0.432975 -2.158340 21 6 0 -3.307331 2.438453 1.413080 22 6 0 2.416522 -1.173420 2.389560 23 6 0 -5.651656 -0.795629 -1.169342 24 6 0 3.974139 -0.574151 0.479256 25 6 0 -2.994040 3.608055 -0.292375 26 6 0 5.158278 -0.666206 1.223038 27 6 0 4.034642 -0.132368 -0.848752 28 6 0 6.375588 -0.316903 0.660469 29 6 0 5.247492 0.217944 -1.422725 30 6 0 6.421317 0.127335 -0.666642 31 6 0 7.682009 0.488576 -1.256394 32 1 0 -1.519265 -1.969133 1.058041 33 1 0 -0.343989 1.144549 1.132570 34 1 0 -1.719512 0.407356 1.993888 35 1 0 -0.125528 -2.073247 -1.665988 36 1 0 -1.773738 -2.651095 -1.336022 37 1 0 -0.383460 -3.455159 -0.582698 38 1 0 -1.026872 1.242044 -1.341381 39 1 0 -2.694938 0.040129 -2.559025 40 1 0 -5.980308 -1.249819 0.919820 41 1 0 -5.093300 -0.309531 -3.178880 42 1 0 -3.675465 1.985341 2.323096 43 1 0 3.095859 -1.143115 3.228503 44 1 0 -3.115529 4.364849 -1.053956 45 1 0 5.135485 -1.024401 2.246421 46 1 0 3.117860 -0.065266 -1.422389 47 1 0 7.289724 -0.391343 1.238467 48 1 0 5.291206 0.561999 -2.449959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445421 0.000000 3 F 8.741159 4.679107 0.000000 4 O 4.531017 4.239654 6.295540 0.000000 5 N 4.975597 3.364847 6.045288 2.987481 0.000000 6 N 2.561240 5.341598 8.682257 3.077904 4.877452 7 N 5.885732 4.489173 6.301567 2.864134 1.349064 8 N 7.045225 4.506626 5.880738 4.817467 2.186414 9 N 9.345178 12.848788 15.737083 9.506112 11.255139 10 C 3.802545 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351438 2.387200 3.818183 12 C 3.569842 2.876209 6.369476 2.406368 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826784 14 C 3.953192 4.138193 6.363363 2.816332 5.007992 15 C 1.744521 4.162380 7.820909 2.981150 4.309199 16 C 5.225502 1.351396 3.585403 3.725988 3.282360 17 C 6.219727 3.611927 3.610847 2.754461 3.633303 18 C 2.534987 6.261323 9.942828 4.323528 5.697298 19 C 6.536948 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144186 4.592814 21 C 5.820446 3.388506 5.775618 4.225200 1.341412 22 C 1.715252 6.012504 10.130055 5.046890 5.833384 23 C 7.480780 3.588196 1.340426 4.991879 4.852242 24 C 3.981017 7.642687 11.096970 5.128696 6.702079 25 C 7.009164 4.999586 6.173468 4.079811 2.086778 26 C 4.698377 8.733091 12.401901 6.498209 7.844389 27 C 4.972930 8.058739 11.025197 4.852413 6.794181 28 C 6.073655 10.008246 13.503631 7.428488 8.889379 29 C 6.290338 9.423668 12.245662 6.034936 7.974710 30 C 6.755901 10.316977 13.431635 7.228306 8.946159 31 C 8.189584 11.715911 14.696715 8.467444 10.208119 32 H 2.789341 2.387922 6.069242 3.304451 4.041702 33 H 3.266246 3.868753 7.410752 2.536767 2.078902 34 H 3.217809 2.282794 6.429082 3.350262 2.061184 35 H 4.400588 4.968478 6.901290 2.509484 5.192071 36 H 4.818521 3.951856 5.428553 3.121855 5.134175 37 H 3.891708 4.675436 7.063161 3.837187 5.915727 38 H 5.159547 4.537284 6.319722 0.973349 2.547315 39 H 6.419034 4.489471 4.494647 2.348309 3.909139 40 H 6.954454 2.580191 2.608400 5.832409 4.986759 41 H 8.326222 5.190388 2.590311 4.773605 5.423312 42 H 5.678129 2.970643 5.834054 4.872686 2.128573 43 H 2.451377 6.819476 11.090360 6.078983 6.631205 44 H 7.964958 5.998671 6.591553 4.682995 3.127547 45 H 4.424012 8.706431 12.639578 6.988031 8.073743 46 H 4.904939 7.434824 10.098800 3.924183 6.122306 47 H 6.774502 10.870078 14.500123 8.468451 9.802282 48 H 7.116496 9.901273 12.364631 6.202853 8.290284 6 7 8 9 10 6 N 0.000000 7 N 5.225642 0.000000 8 N 7.050585 2.253753 0.000000 9 N 7.614916 10.961720 13.053470 0.000000 10 C 3.213025 2.969891 4.411976 10.375408 0.000000 11 C 2.488333 4.469044 5.834451 10.047118 1.555562 12 C 3.591883 2.427778 3.601611 10.461453 1.547727 13 C 4.647759 3.294028 4.151067 11.798190 1.531822 14 C 2.992555 5.403212 6.895967 10.063216 2.546838 15 C 1.296372 4.946058 6.476782 8.869482 2.534487 16 C 5.514895 4.082825 4.243678 12.912073 2.561590 17 C 5.450030 3.618735 4.525142 12.160167 2.551339 18 C 1.380665 6.099195 7.854041 6.862616 4.405228 19 C 6.840258 4.972896 4.702943 14.201804 3.854640 20 C 6.787293 4.587617 4.959573 13.510373 3.842477 21 C 6.102312 2.198889 1.322884 12.519996 3.526182 22 C 2.315814 6.493634 7.949217 7.761747 4.760261 23 C 7.360934 5.157853 5.022032 14.446035 4.320756 24 C 2.460670 6.876083 8.793029 5.387731 5.527271 25 C 6.533023 1.321992 1.355537 12.114362 4.072710 26 C 3.739893 8.073919 9.903720 4.831544 6.815688 27 C 2.842159 6.700649 8.798461 4.832249 5.589762 28 C 4.878118 8.966668 10.885116 3.509109 7.921712 29 C 4.226456 7.748240 9.886636 3.508771 6.890857 30 C 5.071104 8.820064 10.876386 2.595985 7.953040 31 C 6.475041 9.979765 12.061852 1.158054 9.283248 32 H 3.328724 4.933640 5.913541 10.941376 2.140798 33 H 3.036110 2.721161 4.204821 9.491053 2.159728 34 H 3.997872 3.302551 3.914442 11.069142 2.200615 35 H 2.752176 5.337382 7.093699 9.272744 2.809997 36 H 4.032604 5.492258 6.787094 11.025737 2.769232 37 H 3.215098 6.409208 7.848718 10.085206 3.494362 38 H 3.798615 2.054951 4.152475 9.742918 1.936758 39 H 5.212532 3.575634 4.906664 11.446097 2.725144 40 H 7.583323 5.776824 5.185206 15.052516 4.715148 41 H 7.523223 5.201949 5.603907 13.908983 4.717967 42 H 6.402033 3.226326 2.155210 13.075847 3.916642 43 H 3.358726 7.324256 8.676908 7.724886 5.770719 44 H 7.266067 2.101914 2.151016 12.363461 4.910841 45 H 4.092530 8.464553 10.136479 5.635980 7.100440 46 H 2.469921 5.935649 8.095315 5.651433 4.806821 47 H 5.842852 9.923454 11.779770 3.488965 8.902716 48 H 4.861738 7.896961 10.098214 3.487766 7.225446 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059706 0.000000 15 C 1.507547 2.889632 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840420 4.494164 17 C 3.548723 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425512 5.880544 4.269907 2.216367 19 C 4.441281 4.372692 2.449614 4.853828 5.829523 20 C 4.723230 4.816229 2.436807 4.643014 6.145022 21 C 4.797925 2.527923 3.431170 6.002905 5.394150 22 C 3.914102 4.506451 6.162370 4.777040 2.434717 23 C 5.056886 5.074129 2.788933 5.161703 6.512800 24 C 4.940129 5.573256 7.019838 5.312435 3.585361 25 C 5.598244 3.473894 4.010405 6.515987 6.180260 26 C 6.159330 6.718544 8.317241 6.569420 4.720264 27 C 5.225430 5.825552 7.025071 5.364843 4.127869 28 C 7.354489 7.858220 9.422652 7.643699 5.971467 29 C 6.588822 7.107317 8.299329 6.631902 5.513512 30 C 7.537651 8.026615 9.413863 7.669580 6.301485 31 C 8.921570 9.364618 10.722454 8.981588 7.721615 32 H 1.094993 2.806385 2.643637 2.158864 2.117159 33 H 2.859306 1.092724 3.455231 4.189942 2.642585 34 H 2.721696 1.089874 2.897555 4.203640 3.033786 35 H 2.160619 4.172503 3.509741 1.090490 2.738071 36 H 2.170086 4.239838 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722373 38 H 3.227567 2.450110 2.685732 3.766535 3.750307 39 H 3.735351 3.917143 2.133605 3.577874 4.908517 40 H 5.159343 5.044444 3.426075 5.645395 6.479987 41 H 5.604234 5.735563 3.423560 5.339520 6.999166 42 H 4.942065 2.860788 3.752201 6.229830 5.529026 43 H 4.948849 5.364153 7.159069 5.825741 3.494276 44 H 6.457698 4.456991 4.797617 7.243171 7.037809 45 H 6.334169 6.888466 8.583715 6.863492 4.839126 46 H 4.581188 5.216662 6.173989 4.623304 3.728215 47 H 8.291631 8.766150 10.410430 8.612457 6.866414 48 H 7.060595 7.544553 8.550641 6.972516 6.151357 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634554 6.767539 0.000000 19 C 1.383902 2.789585 7.991884 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402345 4.185092 6.870486 4.129377 4.804868 22 C 6.652449 7.247168 1.368381 8.008088 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911144 7.745839 1.475048 9.258366 9.116998 25 C 4.534504 4.153205 7.384884 5.130989 4.785565 26 C 9.126027 9.106633 2.508039 10.487488 10.473713 27 C 8.099640 7.516352 2.484433 9.395706 8.888631 28 C 10.322061 10.101077 3.778905 11.674917 11.479500 29 C 9.423153 8.687905 3.763852 10.700854 10.047466 30 C 10.454456 9.913560 4.266656 11.771170 11.286216 31 C 11.808461 11.139269 5.704571 13.109716 12.500540 32 H 2.766014 3.846965 4.314984 3.986058 4.811908 33 H 4.123140 4.470984 3.660381 5.449164 5.722576 34 H 2.941983 4.210030 4.681566 4.229803 5.209818 35 H 4.550991 3.774210 4.071747 5.567061 4.933124 36 H 3.380572 2.959066 5.335417 4.155633 3.803339 37 H 4.574044 4.589830 4.289920 5.531751 5.540671 38 H 3.962585 2.851111 4.918152 5.012436 4.165158 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656700 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335820 4.693582 7.095701 3.997763 5.204816 43 H 7.568036 8.282259 2.213722 8.915179 9.545095 44 H 5.408746 4.672479 8.125412 5.877653 5.188093 45 H 9.249411 9.498261 2.735434 10.614258 10.840250 46 H 7.331046 6.551333 2.673530 8.582165 7.912591 47 H 11.258036 11.134451 4.655151 12.619844 12.511571 48 H 9.762366 8.771814 4.633909 10.984362 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838247 0.000000 23 C 4.756474 8.826324 0.000000 24 C 7.935213 2.536643 9.768462 0.000000 25 C 2.091578 7.702562 5.217704 8.163442 0.000000 26 C 9.018955 3.022460 11.072258 1.401382 9.328776 27 C 8.101208 3.766798 9.714271 1.400870 7.981397 28 C 10.095411 4.404268 12.175056 2.421977 10.203094 29 C 9.282103 4.948111 10.949108 2.422059 8.982950 30 C 10.213379 5.202953 12.118633 2.791746 10.045120 31 C 11.475787 6.616688 13.395648 4.229677 11.164161 32 H 4.769700 4.230428 4.838905 5.697232 5.924830 33 H 3.245653 3.817516 6.102001 4.693291 3.888715 34 H 2.642699 4.445468 5.187962 5.972866 4.134719 35 H 6.321389 4.870234 5.693597 4.863808 6.510942 36 H 5.984394 5.798428 4.302184 6.375502 6.461835 37 H 6.875087 4.677666 5.930526 5.330724 7.535809 38 H 3.770802 5.622397 5.056712 5.623467 3.250873 39 H 4.680235 7.217217 3.372224 7.354256 4.237601 40 H 4.581644 8.524830 2.163075 9.987074 5.829765 41 H 5.641559 9.388889 2.141564 9.781125 5.299649 42 H 1.081186 6.862543 4.882238 8.274490 3.152496 43 H 7.558057 1.079927 9.796979 2.941676 8.488644 44 H 3.135929 8.551831 5.751155 8.775412 1.080509 45 H 9.163348 2.726803 11.317340 2.162019 9.695067 46 H 7.455975 4.031233 8.803515 2.146726 7.219802 47 H 10.969767 5.068013 13.169673 3.406306 11.139769 48 H 9.611399 5.890368 11.100873 3.406729 9.087295 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428653 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805470 6.152678 8.075681 7.531700 8.391815 33 H 5.793268 4.972783 6.892854 6.217137 7.073985 34 H 7.003623 6.440668 8.236092 7.761976 8.569127 35 H 6.184242 4.662822 7.124722 5.846202 6.978714 36 H 7.651236 6.349701 8.708958 7.585287 8.679094 37 H 6.461408 5.534560 7.555054 6.775319 7.690664 38 H 6.962308 5.267885 7.825224 6.357911 7.561307 39 H 8.745051 6.945650 9.631566 8.025273 9.311006 40 H 11.157986 10.231118 12.393779 11.563103 12.578304 41 H 11.162389 9.422325 12.094463 10.502108 11.793583 42 H 9.288479 8.601806 10.444536 9.837379 10.692789 43 H 2.915973 4.304292 4.246651 5.302445 5.276824 44 H 9.947467 8.449380 10.720978 9.341999 10.443083 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409381 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399648 3.328940 0.000000 34 H 9.947840 2.561954 1.782522 0.000000 35 H 8.227292 3.061646 4.270113 4.699880 0.000000 36 H 9.963685 2.502273 4.748163 4.521656 1.777465 37 H 9.003260 2.488043 4.909279 4.831445 1.774747 38 H 8.741826 4.038729 2.568320 3.507204 3.450933 39 H 10.467998 4.301454 4.513822 4.670689 3.444668 40 H 13.943343 4.520777 6.127508 4.696194 6.453130 41 H 12.943779 5.786147 6.577150 6.217226 5.484367 42 H 12.001886 4.678400 3.636346 2.534594 6.707233 43 H 6.618873 5.166486 4.632375 5.207306 5.932834 44 H 11.474027 6.864977 4.778353 5.186518 7.124869 45 H 4.587330 6.825721 5.997470 7.007474 6.639675 46 H 4.600625 5.592868 4.469437 5.940917 3.822420 47 H 2.674412 8.950992 7.787410 9.076063 8.139448 48 H 2.673186 8.068161 6.702933 8.301920 6.074549 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964135 4.801384 0.000000 39 H 3.096294 4.633125 2.389498 0.000000 40 H 4.974699 6.200468 5.988234 4.955803 0.000000 41 H 4.460777 6.230387 4.724365 2.501723 4.297704 42 H 6.205019 6.991422 4.582132 5.346063 4.212807 43 H 6.842650 5.654773 6.600737 8.272175 9.365800 44 H 7.148667 8.296916 3.767893 4.598405 6.605092 45 H 7.950937 6.661175 7.482228 9.248842 11.196944 46 H 5.533688 4.945270 4.346771 5.923822 9.469201 47 H 9.689211 8.460576 8.859420 10.691146 13.301589 48 H 7.840808 7.199032 6.450544 8.003921 11.903156 41 42 43 44 45 41 H 0.000000 42 H 6.127677 0.000000 43 H 10.431286 7.513843 0.000000 44 H 5.502427 4.168940 9.341224 0.000000 45 H 11.600559 9.311137 2.266860 10.393062 0.000000 46 H 8.400480 8.023896 4.774206 7.656161 4.295454 47 H 13.147582 11.272108 4.702542 11.668156 2.461194 48 H 10.446476 10.257151 6.322333 9.331864 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300808588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2631 2174. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000746 -0.000003176 -0.000001992 2 9 0.000000523 -0.000002412 -0.000000085 3 9 -0.000000294 0.000001274 0.000000672 4 8 -0.000000320 0.000001404 0.000000656 5 7 0.000000059 -0.000001167 0.000003111 6 7 0.000000220 -0.000000213 -0.000001505 7 7 -0.000000365 0.000000150 0.000003923 8 7 -0.000000014 -0.000001188 0.000005327 9 7 -0.000000567 0.000002734 -0.000001124 10 6 0.000000003 0.000000007 0.000000274 11 6 0.000000195 -0.000000425 -0.000001551 12 6 0.000000212 -0.000001402 0.000001483 13 6 -0.000000089 0.000000351 0.000000354 14 6 -0.000000043 0.000001004 -0.000002737 15 6 0.000000305 -0.000001082 -0.000001654 16 6 0.000000153 -0.000000872 0.000000162 17 6 -0.000000457 0.000001910 0.000000666 18 6 0.000000356 -0.000001125 -0.000001730 19 6 0.000000091 -0.000000600 0.000000258 20 6 -0.000000518 0.000002243 0.000000791 21 6 0.000000198 -0.000001955 0.000003910 22 6 0.000000722 -0.000002714 -0.000002015 23 6 -0.000000244 0.000000994 0.000000556 24 6 0.000000152 -0.000000317 -0.000001604 25 6 -0.000000377 0.000000119 0.000005312 26 6 0.000000290 -0.000001160 -0.000002095 27 6 -0.000000214 0.000001343 -0.000001003 28 6 0.000000151 -0.000000474 -0.000001688 29 6 -0.000000622 0.000002153 -0.000001049 30 6 -0.000000341 0.000001235 -0.000001291 31 6 0.000000044 0.000002205 -0.000001444 32 1 0.000000412 -0.000001427 -0.000001899 33 1 0.000000205 -0.000001441 0.000001601 34 1 0.000000466 -0.000002593 0.000001045 35 1 -0.000000267 0.000002005 -0.000002394 36 1 -0.000000149 0.000001478 -0.000002687 37 1 0.000000105 0.000000657 -0.000004019 38 1 -0.000000457 0.000001541 0.000001883 39 1 -0.000000649 0.000002901 0.000000847 40 1 0.000000329 -0.000001592 0.000000107 41 1 -0.000000784 0.000003471 0.000001025 42 1 0.000000447 -0.000003126 0.000003483 43 1 0.000000898 -0.000003729 -0.000002072 44 1 -0.000000603 0.000001026 0.000006237 45 1 0.000000673 -0.000002423 -0.000002468 46 1 -0.000000328 0.000001999 -0.000000756 47 1 0.000000388 -0.000001026 -0.000002247 48 1 -0.000000642 0.000003434 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000068 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -2.91D-11 DEPred=-2.03D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.27476392D-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: 0.29752 0.70248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71729 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 -0.00000 0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 0.00000 0.00000 -0.00000 0.00000 2.26350 A6 1.95010 -0.00000 -0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 -0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 -0.00000 0.00000 0.00000 1.92106 A19 1.91095 0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 -0.00000 -0.00000 0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 -0.00000 0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 -0.00000 0.00000 0.00000 1.95337 A26 1.91133 0.00000 -0.00000 0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 0.00000 -0.00000 0.00000 2.13219 A28 2.11554 0.00000 -0.00000 0.00000 0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 0.00000 0.00000 1.91796 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91861 -0.00000 -0.00000 0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A36 1.98878 -0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 -0.00000 0.00000 -0.00000 2.18060 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 -0.00000 0.00000 0.00000 2.15989 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06351 -0.00000 -0.00000 0.00000 0.00000 2.06351 A44 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A45 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 -0.00000 0.00000 2.07644 A47 2.20326 -0.00000 -0.00000 0.00000 -0.00000 2.20326 A48 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11464 -0.00000 -0.00000 0.00000 0.00000 2.11464 A50 2.12642 0.00000 0.00000 -0.00000 -0.00000 2.12642 A51 2.06685 0.00000 -0.00000 0.00000 0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A53 2.09171 -0.00000 -0.00000 0.00000 -0.00000 2.09171 A54 1.92501 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 0.000120 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.341754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550191 2.613112 2 9 0 -3.555645 -0.925068 1.740153 3 9 0 -6.938559 -0.986906 -1.491891 4 8 0 -0.783423 0.307294 -1.221390 5 7 0 -2.204372 2.004698 0.784794 6 7 0 1.569348 -1.036720 0.238607 7 7 0 -1.995116 2.742744 -0.324925 8 7 0 -3.830446 3.466167 0.764858 9 7 0 8.697236 0.779529 -1.731520 10 6 0 -1.506738 -0.179285 -0.116396 11 6 0 -0.867489 -1.537574 0.291263 12 6 0 -1.388232 0.834173 1.047357 13 6 0 -2.976244 -0.397450 -0.489807 14 6 0 -0.783588 -2.491023 -0.903358 15 6 0 0.498885 -1.349163 0.899718 16 6 0 -3.934664 -0.764750 0.452942 17 6 0 -3.420147 -0.237127 -1.803064 18 6 0 2.669327 -0.932454 1.066501 19 6 0 -5.270032 -0.968951 0.152478 20 6 0 -4.751848 -0.432984 -2.158337 21 6 0 -3.307323 2.438460 1.413073 22 6 0 2.416521 -1.173419 2.389562 23 6 0 -5.651657 -0.795632 -1.169336 24 6 0 3.974137 -0.574150 0.479257 25 6 0 -2.994037 3.608054 -0.292389 26 6 0 5.158280 -0.666236 1.223030 27 6 0 4.034637 -0.132334 -0.848739 28 6 0 6.375590 -0.316931 0.660462 29 6 0 5.247486 0.217981 -1.422711 30 6 0 6.421315 0.127341 -0.666638 31 6 0 7.682007 0.488585 -1.256389 32 1 0 -1.519266 -1.969131 1.058044 33 1 0 -0.343985 1.144550 1.132561 34 1 0 -1.719508 0.407361 1.993884 35 1 0 -0.125529 -2.073255 -1.665984 36 1 0 -1.773739 -2.651101 -1.336017 37 1 0 -0.383462 -3.455164 -0.582690 38 1 0 -1.026872 1.242036 -1.341390 39 1 0 -2.694941 0.040116 -2.559028 40 1 0 -5.980308 -1.249811 0.919827 41 1 0 -5.093303 -0.309545 -3.178877 42 1 0 -3.675455 1.985353 2.323093 43 1 0 3.095858 -1.143111 3.228504 44 1 0 -3.115528 4.364844 -1.053972 45 1 0 5.135491 -1.024460 2.246403 46 1 0 3.117851 -0.065208 -1.422369 47 1 0 7.289729 -0.391396 1.238452 48 1 0 5.291197 0.562063 -2.449936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531019 4.239654 6.295540 0.000000 5 N 4.975599 3.364845 6.045289 2.987482 0.000000 6 N 2.561240 5.341597 8.682257 3.077904 4.877449 7 N 5.885735 4.489169 6.301565 2.864134 1.349064 8 N 7.045226 4.506625 5.880743 4.817468 2.186414 9 N 9.345177 12.848784 15.737084 9.506111 11.255129 10 C 3.802547 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569844 2.876208 6.369477 2.406367 1.450914 13 C 4.990260 2.363643 4.129355 2.416679 2.826784 14 C 3.953191 4.138195 6.363364 2.816331 5.007993 15 C 1.744521 4.162379 7.820908 2.981151 4.309198 16 C 5.225501 1.351396 3.585403 3.725988 3.282359 17 C 6.219727 3.611926 3.610847 2.754461 3.633305 18 C 2.534987 6.261321 9.942827 4.323529 5.697295 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373945 4.107466 2.352166 4.144186 4.592815 21 C 5.820446 3.388505 5.775623 4.225202 1.341412 22 C 1.715252 6.012501 10.130054 5.046893 5.833383 23 C 7.480778 3.588196 1.340426 4.991880 4.852242 24 C 3.981017 7.642684 11.096970 5.128697 6.702073 25 C 7.009166 4.999583 6.173469 4.079812 2.086778 26 C 4.698377 8.733092 12.401901 6.498214 7.844398 27 C 4.972929 8.058732 11.025197 4.852406 6.794157 28 C 6.073655 10.008246 13.503631 7.428492 8.889385 29 C 6.290337 9.423661 12.245662 6.034930 7.974686 30 C 6.755901 10.316974 13.431636 7.228305 8.946150 31 C 8.189584 11.715907 14.696717 8.467443 10.208110 32 H 2.789340 2.387923 6.069240 3.304451 4.041702 33 H 3.266249 3.868752 7.410753 2.536767 2.078902 34 H 3.217809 2.282794 6.429083 3.350262 2.061184 35 H 4.400587 4.968480 6.901293 2.509483 5.192072 36 H 4.818520 3.951860 5.428555 3.121854 5.134175 37 H 3.891706 4.675439 7.063161 3.837187 5.915727 38 H 5.159550 4.537283 6.319721 0.973349 2.547316 39 H 6.419035 4.489471 4.494647 2.348310 3.909141 40 H 6.954452 2.580191 2.608400 5.832409 4.986758 41 H 8.326221 5.190388 2.590311 4.773605 5.423314 42 H 5.678128 2.970644 5.834061 4.872687 2.128573 43 H 2.451377 6.819473 11.090359 6.078984 6.631204 44 H 7.964961 5.998667 6.591553 4.682995 3.127547 45 H 4.424012 8.706434 12.639578 6.988039 8.073765 46 H 4.904938 7.434813 10.098799 3.924168 6.122266 47 H 6.774502 10.870080 14.500124 8.468458 9.802297 48 H 7.116494 9.901264 12.364631 6.202842 8.290249 6 7 8 9 10 6 N 0.000000 7 N 5.225640 0.000000 8 N 7.050582 2.253753 0.000000 9 N 7.614916 10.961712 13.053457 0.000000 10 C 3.213024 2.969890 4.411978 10.375405 0.000000 11 C 2.488333 4.469043 5.834452 10.047119 1.555562 12 C 3.591879 2.427778 3.601611 10.461445 1.547727 13 C 4.647758 3.294027 4.151069 11.798189 1.531822 14 C 2.992556 5.403211 6.895969 10.063220 2.546838 15 C 1.296372 4.946058 6.476781 8.869482 2.534487 16 C 5.514894 4.082822 4.243679 12.912071 2.561590 17 C 5.450030 3.618735 4.525147 12.160168 2.551339 18 C 1.380665 6.099195 7.854038 6.862616 4.405227 19 C 6.840258 4.972893 4.702945 14.201803 3.854640 20 C 6.787293 4.587616 4.959580 13.510375 3.842477 21 C 6.102308 2.198889 1.322884 12.519983 3.526184 22 C 2.315815 6.493636 7.949215 7.761746 4.760261 23 C 7.360934 5.157851 5.022037 14.446035 4.320756 24 C 2.460670 6.876080 8.793023 5.387731 5.527270 25 C 6.533020 1.321992 1.355537 12.114352 4.072710 26 C 3.739891 8.073932 9.903730 4.831544 6.815691 27 C 2.842162 6.700624 8.798433 4.832249 5.589755 28 C 4.878117 8.966678 10.885123 3.509109 7.921714 29 C 4.226458 7.748216 9.886608 3.508771 6.890850 30 C 5.071104 8.820058 10.876376 2.595985 7.953038 31 C 6.475041 9.979758 12.061840 1.158054 9.283246 32 H 3.328725 4.933640 5.913542 10.941377 2.140798 33 H 3.036105 2.721162 4.204821 9.491043 2.159728 34 H 3.997867 3.302551 3.914442 11.069133 2.200615 35 H 2.752177 5.337382 7.093701 9.272748 2.809997 36 H 4.032605 5.492256 6.787097 11.025742 2.769232 37 H 3.215100 6.409207 7.848720 10.085213 3.494362 38 H 3.798615 2.054951 4.152477 9.742916 1.936758 39 H 5.212532 3.575635 4.906670 11.446099 2.725144 40 H 7.583322 5.776820 5.185207 15.052514 4.715148 41 H 7.523223 5.201949 5.603914 13.908986 4.717967 42 H 6.402028 3.226326 2.155210 13.075832 3.916644 43 H 3.358726 7.324257 8.676905 7.724883 5.770719 44 H 7.266065 2.101914 2.151016 12.363452 4.910841 45 H 4.092526 8.464579 10.136504 5.635981 7.100446 46 H 2.469926 5.935605 8.095270 5.651433 4.806807 47 H 5.842850 9.923474 11.779787 3.488965 8.902720 48 H 4.861742 7.896924 10.098173 3.487766 7.225436 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507547 2.889631 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840422 4.494164 17 C 3.548722 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425509 5.880544 4.269907 2.216366 19 C 4.441281 4.372692 2.449614 4.853830 5.829523 20 C 4.723230 4.816230 2.436807 4.643014 6.145021 21 C 4.797926 2.527923 3.431173 6.002907 5.394149 22 C 3.914102 4.506450 6.162370 4.777039 2.434717 23 C 5.056886 5.074129 2.788933 5.161704 6.512800 24 C 4.940129 5.573251 7.019837 5.312437 3.585361 25 C 5.598244 3.473894 4.010405 6.515988 6.180260 26 C 6.159328 6.718550 8.317243 6.569412 4.720263 27 C 5.225432 5.825532 7.025067 5.364857 4.127871 28 C 7.354487 7.858223 9.422653 7.643693 5.971466 29 C 6.588824 7.107298 8.299325 6.631914 5.513513 30 C 7.537652 8.026607 9.413862 7.669583 6.301485 31 C 8.921571 9.364609 10.722453 8.981592 7.721615 32 H 1.094993 2.806386 2.643636 2.158864 2.117159 33 H 2.859306 1.092724 3.455231 4.189941 2.642584 34 H 2.721696 1.089874 2.897555 4.203640 3.033784 35 H 2.160619 4.172503 3.509742 1.090490 2.738071 36 H 2.170086 4.239838 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766534 3.750308 39 H 3.735350 3.917144 2.133605 3.577872 4.908517 40 H 5.159343 5.044444 3.426075 5.645397 6.479986 41 H 5.604233 5.735564 3.423560 5.339519 6.999165 42 H 4.942066 2.860788 3.752206 6.229833 5.529024 43 H 4.948849 5.364152 7.159069 5.825741 3.494276 44 H 6.457698 4.456991 4.797616 7.243171 7.037809 45 H 6.334163 6.888482 8.583718 6.863476 4.839122 46 H 4.581193 5.216629 6.173981 4.623330 3.728218 47 H 8.291629 8.766160 10.410433 8.612447 6.866412 48 H 7.060600 7.544527 8.550635 6.972536 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634552 6.767539 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402347 4.185097 6.870482 4.129380 4.804874 22 C 6.652448 7.247169 1.368380 8.008086 8.521569 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911142 7.745839 1.475048 9.258365 9.116998 25 C 4.534503 4.153207 7.384882 5.130988 4.785567 26 C 9.126027 9.106635 2.508039 10.487488 10.473714 27 C 8.099635 7.516350 2.484433 9.395702 8.888630 28 C 10.322061 10.101079 3.778905 11.674917 11.479502 29 C 9.423148 8.687903 3.763852 10.700851 10.047466 30 C 10.454454 9.913561 4.266656 11.771169 11.286218 31 C 11.808459 11.139270 5.704570 13.109714 12.500541 32 H 2.766013 3.846964 4.314984 3.986057 4.811906 33 H 4.123140 4.470984 3.660378 5.449164 5.722576 34 H 2.941983 4.210031 4.681562 4.229803 5.209818 35 H 4.550994 3.774211 4.071747 5.567064 4.933125 36 H 3.380575 2.959064 5.335417 4.155635 3.803338 37 H 4.574046 4.589829 4.289921 5.531753 5.540670 38 H 3.962584 2.851111 4.918154 5.012435 4.165157 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656698 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335824 4.693589 7.095695 3.997769 5.204824 43 H 7.568034 8.282259 2.213722 8.915177 9.545094 44 H 5.408744 4.672480 8.125412 5.877651 5.188094 45 H 9.249414 9.498264 2.735433 10.614259 10.840251 46 H 7.331038 6.551328 2.673530 8.582160 7.912589 47 H 11.258038 11.134454 4.655150 12.619846 12.511574 48 H 9.762359 8.771811 4.633909 10.984358 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756479 8.826323 0.000000 24 C 7.935206 2.536642 9.768462 0.000000 25 C 2.091578 7.702563 5.217704 8.163438 0.000000 26 C 9.018963 3.022461 11.072259 1.401382 9.328790 27 C 8.101182 3.766796 9.714270 1.400870 7.981370 28 C 10.095415 4.404269 12.175057 2.421977 10.203104 29 C 9.282077 4.948109 10.949107 2.422059 8.982924 30 C 10.213368 5.202952 12.118633 2.791746 10.045112 31 C 11.475775 6.616687 13.395648 4.229677 11.164152 32 H 4.769701 4.230428 4.838903 5.697232 5.924830 33 H 3.245653 3.817516 6.102002 4.693285 3.888715 34 H 2.642699 4.445465 5.187963 5.972860 4.134719 35 H 6.321391 4.870234 5.693599 4.863810 6.510943 36 H 5.984397 5.798428 4.302185 6.375503 6.461835 37 H 6.875088 4.677665 5.930526 5.330727 7.535809 38 H 3.770803 5.622400 5.056711 5.623467 3.250874 39 H 4.680241 7.217218 3.372224 7.354257 4.237604 40 H 4.581646 8.524828 2.163075 9.987072 5.829763 41 H 5.641566 9.388889 2.141564 9.781126 5.299652 42 H 1.081186 6.862538 4.882245 8.274482 3.152496 43 H 7.558053 1.079927 9.796978 2.941674 8.488644 44 H 3.135930 8.551833 5.751154 8.775409 1.080509 45 H 9.163370 2.726807 11.317341 2.162018 9.695095 46 H 7.455934 4.031229 8.803512 2.146726 7.219756 47 H 10.969781 5.068014 13.169675 3.406306 11.139790 48 H 9.611361 5.890365 11.100871 3.406729 9.087253 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152681 8.075679 7.531703 8.391815 33 H 5.793277 4.972757 6.892859 6.217113 7.073975 34 H 7.003627 6.440649 8.236093 7.761958 8.569119 35 H 6.184234 4.662837 7.124716 5.846216 6.978717 36 H 7.651229 6.349714 8.708952 7.585299 8.679098 37 H 6.461397 5.534581 7.555046 6.775339 7.690669 38 H 6.962317 5.267871 7.825231 6.357899 7.561305 39 H 8.745054 6.945649 9.631569 8.025272 9.311008 40 H 11.157985 10.231114 12.393779 11.563099 12.578302 41 H 11.162391 9.422326 12.094465 10.502110 11.793585 42 H 9.288484 8.601781 10.444537 9.837354 10.692777 43 H 2.915977 4.304287 4.246652 5.302440 5.276822 44 H 9.947482 8.449353 10.720990 9.341972 10.443076 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399638 3.328941 0.000000 34 H 9.947831 2.561954 1.782522 0.000000 35 H 8.227296 3.061646 4.270111 4.699879 0.000000 36 H 9.963689 2.502273 4.748162 4.521656 1.777465 37 H 9.003267 2.488042 4.909279 4.831445 1.774747 38 H 8.741824 4.038729 2.568321 3.507204 3.450933 39 H 10.468000 4.301452 4.513822 4.670690 3.444668 40 H 13.943342 4.520776 6.127508 4.696194 6.453133 41 H 12.943782 5.786144 6.577151 6.217227 5.484368 42 H 12.001872 4.678402 3.636345 2.534594 6.707236 43 H 6.618871 5.166486 4.632374 5.207302 5.932834 44 H 11.474019 6.864976 4.778354 5.186518 7.124870 45 H 4.587330 6.825715 5.997491 7.007487 6.639659 46 H 4.600625 5.592873 4.469395 5.940888 3.822449 47 H 2.674412 8.950989 7.787422 9.076070 8.139438 48 H 2.673186 8.068165 6.702900 8.301895 6.074571 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964134 4.801384 0.000000 39 H 3.096291 4.633123 2.389499 0.000000 40 H 4.974703 6.200470 5.988232 4.955803 0.000000 41 H 4.460776 6.230385 4.724364 2.501723 4.297704 42 H 6.205023 6.991425 4.582133 5.346069 4.212812 43 H 6.842651 5.654773 6.600739 8.272176 9.365798 44 H 7.148666 8.296916 3.767893 4.598408 6.605089 45 H 7.950922 6.661151 7.482244 9.248845 11.196944 46 H 5.533711 4.945307 4.346743 5.923819 9.469195 47 H 9.689201 8.460562 8.859432 10.691150 13.301590 48 H 7.840827 7.199061 6.450523 8.003919 11.903152 41 42 43 44 45 41 H 0.000000 42 H 6.127685 0.000000 43 H 10.431286 7.513836 0.000000 44 H 5.502429 4.168940 9.341225 0.000000 45 H 11.600559 9.311155 2.266870 10.393092 0.000000 46 H 8.400480 8.023858 4.774199 7.656114 4.295453 47 H 13.147584 11.272118 4.702546 11.668179 2.461195 48 H 10.446477 10.257115 6.322327 9.331821 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302315757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2631 2174. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000772 -0.000003187 -0.000002046 2 9 0.000000507 -0.000002413 -0.000000139 3 9 -0.000000335 0.000001270 0.000000656 4 8 -0.000000325 0.000001407 0.000000645 5 7 0.000000026 -0.000001138 0.000003168 6 7 0.000000063 -0.000000218 -0.000001518 7 7 -0.000000282 0.000000193 0.000003940 8 7 -0.000000089 -0.000001280 0.000005293 9 7 -0.000000556 0.000002737 -0.000001127 10 6 0.000000000 -0.000000015 0.000000283 11 6 0.000000171 -0.000000399 -0.000001544 12 6 0.000000216 -0.000001399 0.000001481 13 6 -0.000000140 0.000000330 0.000000338 14 6 -0.000000040 0.000000989 -0.000002742 15 6 0.000000397 -0.000001051 -0.000001672 16 6 0.000000182 -0.000000882 0.000000194 17 6 -0.000000405 0.000001919 0.000000715 18 6 0.000000271 -0.000001112 -0.000001722 19 6 0.000000120 -0.000000600 0.000000256 20 6 -0.000000551 0.000002246 0.000000759 21 6 0.000000229 -0.000001970 0.000003894 22 6 0.000000712 -0.000002773 -0.000001872 23 6 -0.000000215 0.000000997 0.000000594 24 6 0.000000230 -0.000000322 -0.000001595 25 6 -0.000000360 0.000000152 0.000005342 26 6 0.000000430 -0.000001093 -0.000002028 27 6 -0.000000197 0.000001338 -0.000001181 28 6 0.000000120 -0.000000361 -0.000001903 29 6 -0.000000338 0.000002093 -0.000000917 30 6 -0.000000198 0.000001285 -0.000001402 31 6 -0.000000325 0.000002101 -0.000001275 32 1 0.000000419 -0.000001429 -0.000001897 33 1 0.000000193 -0.000001433 0.000001599 34 1 0.000000469 -0.000002580 0.000001035 35 1 -0.000000271 0.000002006 -0.000002388 36 1 -0.000000145 0.000001478 -0.000002688 37 1 0.000000102 0.000000659 -0.000004025 38 1 -0.000000446 0.000001539 0.000001884 39 1 -0.000000650 0.000002909 0.000000846 40 1 0.000000329 -0.000001598 0.000000107 41 1 -0.000000790 0.000003481 0.000001013 42 1 0.000000433 -0.000003124 0.000003457 43 1 0.000000920 -0.000003737 -0.000002079 44 1 -0.000000606 0.000001031 0.000006231 45 1 0.000000644 -0.000002381 -0.000002429 46 1 -0.000000357 0.000001950 -0.000000767 47 1 0.000000344 -0.000000987 -0.000002216 48 1 -0.000000677 0.000003372 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000018 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -4.55D-13 DEPred=-3.34D-11 R= 1.36D-02 Trust test= 1.36D-02 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.04985723D-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: 0.91245 0.08755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 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Maximum Force 0.000000 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=-5.543705D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550196 2.613110 2 9 0 -3.555645 -0.925068 1.740153 3 9 0 -6.938560 -0.986905 -1.491890 4 8 0 -0.783424 0.307292 -1.221391 5 7 0 -2.204370 2.004698 0.784793 6 7 0 1.569347 -1.036720 0.238606 7 7 0 -1.995115 2.742743 -0.324927 8 7 0 -3.830441 3.466171 0.764859 9 7 0 8.697235 0.779534 -1.731518 10 6 0 -1.506738 -0.179286 -0.116397 11 6 0 -0.867490 -1.537575 0.291262 12 6 0 -1.388232 0.834172 1.047355 13 6 0 -2.976244 -0.397450 -0.489807 14 6 0 -0.783589 -2.491024 -0.903359 15 6 0 0.498885 -1.349164 0.899718 16 6 0 -3.934665 -0.764750 0.452942 17 6 0 -3.420148 -0.237128 -1.803064 18 6 0 2.669327 -0.932456 1.066500 19 6 0 -5.270032 -0.968951 0.152479 20 6 0 -4.751849 -0.432985 -2.158337 21 6 0 -3.307319 2.438463 1.413074 22 6 0 2.416521 -1.173423 2.389561 23 6 0 -5.651659 -0.795632 -1.169335 24 6 0 3.974137 -0.574150 0.479257 25 6 0 -2.994033 3.608055 -0.292388 26 6 0 5.158279 -0.666233 1.223031 27 6 0 4.034636 -0.132336 -0.848740 28 6 0 6.375589 -0.316926 0.660464 29 6 0 5.247486 0.217980 -1.422711 30 6 0 6.421315 0.127344 -0.666637 31 6 0 7.682005 0.488589 -1.256387 32 1 0 -1.519267 -1.969132 1.058044 33 1 0 -0.343984 1.144548 1.132560 34 1 0 -1.719507 0.407361 1.993883 35 1 0 -0.125529 -2.073258 -1.665984 36 1 0 -1.773740 -2.651102 -1.336019 37 1 0 -0.383465 -3.455166 -0.582690 38 1 0 -1.026873 1.242034 -1.341392 39 1 0 -2.694942 0.040115 -2.559028 40 1 0 -5.980308 -1.249810 0.919829 41 1 0 -5.093304 -0.309546 -3.178877 42 1 0 -3.675450 1.985357 2.323095 43 1 0 3.095858 -1.143117 3.228503 44 1 0 -3.115524 4.364845 -1.053972 45 1 0 5.135489 -1.024454 2.246405 46 1 0 3.117851 -0.065213 -1.422371 47 1 0 7.289727 -0.391388 1.238454 48 1 0 5.291197 0.562060 -2.449937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531021 4.239654 6.295540 0.000000 5 N 4.975602 3.364846 6.045290 2.987482 0.000000 6 N 2.561240 5.341596 8.682257 3.077904 4.877447 7 N 5.885738 4.489170 6.301566 2.864134 1.349064 8 N 7.045228 4.506627 5.880749 4.817470 2.186414 9 N 9.345177 12.848783 15.737084 9.506111 11.255125 10 C 3.802548 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569847 2.876209 6.369477 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826785 14 C 3.953189 4.138196 6.363365 2.816331 5.007993 15 C 1.744521 4.162379 7.820908 2.981152 4.309198 16 C 5.225501 1.351396 3.585403 3.725988 3.282360 17 C 6.219728 3.611926 3.610847 2.754460 3.633305 18 C 2.534987 6.261320 9.942827 4.323530 5.697294 19 C 6.536946 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144186 4.592816 21 C 5.820448 3.388508 5.775627 4.225203 1.341412 22 C 1.715252 6.012501 10.130054 5.046894 5.833384 23 C 7.480779 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642684 11.096970 5.128697 6.702071 25 C 7.009169 4.999584 6.173472 4.079813 2.086778 26 C 4.698377 8.733091 12.401901 6.498214 7.844395 27 C 4.972929 8.058732 11.025197 4.852406 6.794155 28 C 6.073655 10.008245 13.503632 7.428492 8.889381 29 C 6.290337 9.423660 12.245663 6.034930 7.974684 30 C 6.755901 10.316973 13.431636 7.228305 8.946147 31 C 8.189584 11.715906 14.696717 8.467443 10.208106 32 H 2.789340 2.387923 6.069240 3.304451 4.041703 33 H 3.266252 3.868752 7.410753 2.536768 2.078902 34 H 3.217812 2.282793 6.429082 3.350262 2.061184 35 H 4.400585 4.968482 6.901295 2.509484 5.192072 36 H 4.818520 3.951862 5.428556 3.121852 5.134175 37 H 3.891704 4.675439 7.063161 3.837187 5.915727 38 H 5.159552 4.537283 6.319721 0.973349 2.547316 39 H 6.419036 4.489471 4.494647 2.348309 3.909141 40 H 6.954452 2.580191 2.608400 5.832409 4.986759 41 H 8.326222 5.190388 2.590311 4.773605 5.423315 42 H 5.678129 2.970648 5.834067 4.872689 2.128573 43 H 2.451377 6.819474 11.090359 6.078987 6.631205 44 H 7.964964 5.998669 6.591556 4.682996 3.127547 45 H 4.424012 8.706433 12.639578 6.988039 8.073761 46 H 4.904938 7.434814 10.098800 3.924169 6.122266 47 H 6.774502 10.870079 14.500124 8.468457 9.802292 48 H 7.116494 9.901263 12.364632 6.202842 8.290248 6 7 8 9 10 6 N 0.000000 7 N 5.225639 0.000000 8 N 7.050580 2.253753 0.000000 9 N 7.614917 10.961708 13.053451 0.000000 10 C 3.213023 2.969890 4.411979 10.375404 0.000000 11 C 2.488333 4.469043 5.834453 10.047119 1.555562 12 C 3.591878 2.427778 3.601611 10.461442 1.547727 13 C 4.647758 3.294027 4.151073 11.798189 1.531823 14 C 2.992556 5.403211 6.895972 10.063221 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534487 16 C 5.514894 4.082823 4.243683 12.912071 2.561590 17 C 5.450030 3.618735 4.525152 12.160169 2.551339 18 C 1.380664 6.099194 7.854036 6.862616 4.405227 19 C 6.840258 4.972893 4.702950 14.201803 3.854640 20 C 6.787294 4.587616 4.959585 13.510375 3.842477 21 C 6.102306 2.198889 1.322884 12.519977 3.526185 22 C 2.315815 6.493637 7.949215 7.761746 4.760262 23 C 7.360934 5.157852 5.022042 14.446036 4.320756 24 C 2.460670 6.876078 8.793019 5.387731 5.527270 25 C 6.533019 1.321992 1.355537 12.114346 4.072711 26 C 3.739891 8.073929 9.903725 4.831544 6.815690 27 C 2.842162 6.700624 8.798431 4.832249 5.589755 28 C 4.878117 8.966675 10.885117 3.509109 7.921713 29 C 4.226458 7.748214 9.886605 3.508771 6.890850 30 C 5.071104 8.820055 10.876370 2.595985 7.953037 31 C 6.475042 9.979754 12.061835 1.158054 9.283245 32 H 3.328725 4.933640 5.913544 10.941377 2.140798 33 H 3.036103 2.721162 4.204820 9.491039 2.159728 34 H 3.997866 3.302551 3.914442 11.069131 2.200615 35 H 2.752177 5.337382 7.093704 9.272749 2.809998 36 H 4.032605 5.492256 6.787100 11.025743 2.769231 37 H 3.215102 6.409207 7.848722 10.085217 3.494362 38 H 3.798614 2.054951 4.152478 9.742914 1.936758 39 H 5.212532 3.575635 4.906674 11.446100 2.725144 40 H 7.583322 5.776821 5.185211 15.052513 4.715148 41 H 7.523224 5.201949 5.603920 13.908987 4.717967 42 H 6.402026 3.226326 2.155210 13.075826 3.916645 43 H 3.358726 7.324259 8.676905 7.724884 5.770721 44 H 7.266064 2.101914 2.151016 12.363446 4.910842 45 H 4.092527 8.464575 10.136498 5.635981 7.100445 46 H 2.469926 5.935606 8.095270 5.651433 4.806808 47 H 5.842850 9.923469 11.779779 3.488965 8.902719 48 H 4.861741 7.896923 10.098171 3.487766 7.225436 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059708 0.000000 15 C 1.507547 2.889630 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840423 4.494164 17 C 3.548722 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425508 5.880544 4.269907 2.216366 19 C 4.441281 4.372692 2.449614 4.853831 5.829523 20 C 4.723230 4.816230 2.436807 4.643014 6.145021 21 C 4.797927 2.527923 3.431176 6.002909 5.394149 22 C 3.914102 4.506451 6.162371 4.777039 2.434717 23 C 5.056886 5.074129 2.788933 5.161705 6.512800 24 C 4.940130 5.573249 7.019837 5.312438 3.585361 25 C 5.598245 3.473894 4.010407 6.515989 6.180261 26 C 6.159328 6.718547 8.317243 6.569414 4.720263 27 C 5.225432 5.825531 7.025067 5.364857 4.127871 28 C 7.354487 7.858220 9.422653 7.643695 5.971466 29 C 6.588824 7.107297 8.299325 6.631915 5.513513 30 C 7.537652 8.026605 9.413862 7.669584 6.301485 31 C 8.921571 9.364607 10.722453 8.981593 7.721616 32 H 1.094993 2.806386 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642583 34 H 2.721696 1.089874 2.897555 4.203640 3.033783 35 H 2.160619 4.172503 3.509744 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685732 3.766534 3.750309 39 H 3.735349 3.917144 2.133605 3.577872 4.908517 40 H 5.159343 5.044444 3.426075 5.645398 6.479986 41 H 5.604233 5.735564 3.423560 5.339520 6.999165 42 H 4.942068 2.860788 3.752209 6.229835 5.529024 43 H 4.948849 5.364153 7.159070 5.825740 3.494276 44 H 6.457699 4.456991 4.797618 7.243173 7.037809 45 H 6.334164 6.888479 8.583718 6.863478 4.839122 46 H 4.581193 5.216629 6.173982 4.623329 3.728218 47 H 8.291629 8.766156 10.410432 8.612449 6.866413 48 H 7.060599 7.544526 8.550635 6.972536 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634552 6.767539 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402350 4.185100 6.870480 4.129384 4.804878 22 C 6.652448 7.247169 1.368381 8.008086 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911142 7.745840 1.475048 9.258365 9.116998 25 C 4.534505 4.153210 7.384881 5.130990 4.785570 26 C 9.126027 9.106635 2.508039 10.487488 10.473714 27 C 8.099635 7.516351 2.484433 9.395702 8.888631 28 C 10.322061 10.101079 3.778905 11.674917 11.479503 29 C 9.423148 8.687904 3.763852 10.700851 10.047467 30 C 10.454453 9.913561 4.266656 11.771168 11.286218 31 C 11.808458 11.139270 5.704570 13.109714 12.500542 32 H 2.766013 3.846963 4.314984 3.986057 4.811906 33 H 4.123140 4.470985 3.660376 5.449164 5.722576 34 H 2.941983 4.210030 4.681561 4.229803 5.209818 35 H 4.550995 3.774213 4.071746 5.567066 4.933127 36 H 3.380576 2.959064 5.335418 4.155637 3.803338 37 H 4.574046 4.589829 4.289922 5.531753 5.540670 38 H 3.962584 2.851110 4.918154 5.012435 4.165157 39 H 3.355098 1.083637 6.547192 3.873186 2.148312 40 H 2.153584 3.872220 8.656698 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335828 4.693592 7.095693 3.997774 5.204828 43 H 7.568035 8.282260 2.213722 8.915177 9.545095 44 H 5.408746 4.672483 8.125411 5.877653 5.188097 45 H 9.249413 9.498264 2.735434 10.614259 10.840251 46 H 7.331038 6.551329 2.673530 8.582160 7.912590 47 H 11.258037 11.134454 4.655151 12.619845 12.511574 48 H 9.762359 8.771812 4.633909 10.984358 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838244 0.000000 23 C 4.756483 8.826324 0.000000 24 C 7.935203 2.536642 9.768462 0.000000 25 C 2.091578 7.702564 5.217707 8.163435 0.000000 26 C 9.018958 3.022461 11.072259 1.401382 9.328785 27 C 8.101180 3.766796 9.714271 1.400870 7.981369 28 C 10.095410 4.404269 12.175057 2.421977 10.203099 29 C 9.282074 4.948109 10.949107 2.422059 8.982921 30 C 10.213363 5.202952 12.118633 2.791746 10.045108 31 C 11.475770 6.616687 13.395648 4.229677 11.164147 32 H 4.769703 4.230428 4.838903 5.697232 5.924831 33 H 3.245652 3.817516 6.102002 4.693282 3.888715 34 H 2.642699 4.445466 5.187962 5.972859 4.134719 35 H 6.321393 4.870233 5.693602 4.863810 6.510945 36 H 5.984400 5.798428 4.302186 6.375503 6.461836 37 H 6.875090 4.677665 5.930526 5.330730 7.535811 38 H 3.770804 5.622402 5.056711 5.623467 3.250875 39 H 4.680243 7.217219 3.372224 7.354258 4.237607 40 H 4.581650 8.524828 2.163075 9.987072 5.829765 41 H 5.641570 9.388890 2.141564 9.781127 5.299656 42 H 1.081186 6.862537 4.882250 8.274478 3.152496 43 H 7.558053 1.079927 9.796978 2.941675 8.488645 44 H 3.135929 8.551833 5.751158 8.775407 1.080509 45 H 9.163364 2.726807 11.317341 2.162018 9.695089 46 H 7.455934 4.031230 8.803513 2.146726 7.219757 47 H 10.969774 5.068014 13.169675 3.406306 11.139783 48 H 9.611359 5.890365 11.100872 3.406729 9.087252 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152681 8.075680 7.531703 8.391816 33 H 5.793273 4.972756 6.892855 6.217112 7.073972 34 H 7.003625 6.440648 8.236090 7.761957 8.569117 35 H 6.184234 4.662836 7.124717 5.846216 6.978717 36 H 7.651230 6.349713 8.708954 7.585299 8.679098 37 H 6.461401 5.534582 7.555050 6.775341 7.690673 38 H 6.962316 5.267872 7.825230 6.357898 7.561304 39 H 8.745054 6.945649 9.631569 8.025273 9.311008 40 H 11.157985 10.231114 12.393778 11.563099 12.578302 41 H 11.162391 9.422327 12.094466 10.502111 11.793586 42 H 9.288479 8.601778 10.444532 9.837351 10.692772 43 H 2.915976 4.304288 4.246652 5.302441 5.276822 44 H 9.947478 8.449352 10.720984 9.341969 10.443071 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399635 3.328941 0.000000 34 H 9.947829 2.561954 1.782522 0.000000 35 H 8.227297 3.061646 4.270111 4.699879 0.000000 36 H 9.963690 2.502273 4.748162 4.521656 1.777465 37 H 9.003270 2.488042 4.909279 4.831445 1.774747 38 H 8.741823 4.038729 2.568322 3.507204 3.450933 39 H 10.468000 4.301452 4.513822 4.670689 3.444670 40 H 13.943341 4.520776 6.127508 4.696193 6.453134 41 H 12.943783 5.786144 6.577151 6.217226 5.484370 42 H 12.001867 4.678404 3.636344 2.534594 6.707238 43 H 6.618871 5.166486 4.632376 5.207304 5.932832 44 H 11.474013 6.864978 4.778354 5.186518 7.124872 45 H 4.587330 6.825716 5.997487 7.007485 6.639660 46 H 4.600625 5.592873 4.469395 5.940888 3.822447 47 H 2.674412 8.950989 7.787418 9.076067 8.139439 48 H 2.673186 8.068165 6.702898 8.301894 6.074570 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964132 4.801384 0.000000 39 H 3.096289 4.633122 2.389498 0.000000 40 H 4.974704 6.200470 5.988232 4.955803 0.000000 41 H 4.460775 6.230385 4.724364 2.501723 4.297704 42 H 6.205027 6.991427 4.582134 5.346072 4.212817 43 H 6.842650 5.654773 6.600742 8.272177 9.365797 44 H 7.148668 8.296917 3.767894 4.598411 6.605091 45 H 7.950924 6.661155 7.482243 9.248845 11.196944 46 H 5.533709 4.945307 4.346744 5.923820 9.469196 47 H 9.689203 8.460566 8.859431 10.691150 13.301589 48 H 7.840826 7.199063 6.450523 8.003920 11.903152 41 42 43 44 45 41 H 0.000000 42 H 6.127689 0.000000 43 H 10.431287 7.513836 0.000000 44 H 5.502433 4.168940 9.341226 0.000000 45 H 11.600560 9.311149 2.266869 10.393087 0.000000 46 H 8.400481 8.023857 4.774200 7.656115 4.295454 47 H 13.147585 11.272111 4.702545 11.668172 2.461195 48 H 10.446479 10.257113 6.322328 9.331819 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300623219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2356 2249. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000786 -0.000003118 -0.000001974 2 9 0.000000525 -0.000002424 -0.000000133 3 9 -0.000000320 0.000001273 0.000000655 4 8 -0.000000301 0.000001429 0.000000683 5 7 0.000000055 -0.000001151 0.000003171 6 7 0.000000017 -0.000000190 -0.000001542 7 7 -0.000000255 0.000000283 0.000003993 8 7 -0.000000083 -0.000001308 0.000005327 9 7 -0.000000554 0.000002726 -0.000001131 10 6 -0.000000068 0.000000013 0.000000242 11 6 0.000000194 -0.000000423 -0.000001544 12 6 0.000000218 -0.000001437 0.000001485 13 6 -0.000000103 0.000000341 0.000000410 14 6 -0.000000042 0.000001032 -0.000002723 15 6 0.000000454 -0.000001102 -0.000001730 16 6 0.000000181 -0.000000858 0.000000157 17 6 -0.000000415 0.000001916 0.000000698 18 6 0.000000292 -0.000001155 -0.000001716 19 6 0.000000116 -0.000000609 0.000000260 20 6 -0.000000528 0.000002259 0.000000756 21 6 0.000000148 -0.000001980 0.000003886 22 6 0.000000663 -0.000002777 -0.000001895 23 6 -0.000000237 0.000000978 0.000000611 24 6 0.000000222 -0.000000304 -0.000001588 25 6 -0.000000348 0.000000097 0.000005236 26 6 0.000000420 -0.000001127 -0.000002010 27 6 -0.000000193 0.000001359 -0.000001166 28 6 0.000000160 -0.000000364 -0.000001940 29 6 -0.000000357 0.000002120 -0.000000949 30 6 -0.000000226 0.000001265 -0.000001354 31 6 -0.000000296 0.000002112 -0.000001282 32 1 0.000000399 -0.000001425 -0.000001896 33 1 0.000000201 -0.000001434 0.000001585 34 1 0.000000477 -0.000002584 0.000001049 35 1 -0.000000274 0.000002001 -0.000002398 36 1 -0.000000148 0.000001473 -0.000002686 37 1 0.000000108 0.000000661 -0.000004023 38 1 -0.000000444 0.000001527 0.000001885 39 1 -0.000000668 0.000002908 0.000000833 40 1 0.000000325 -0.000001598 0.000000099 41 1 -0.000000787 0.000003481 0.000001016 42 1 0.000000443 -0.000003141 0.000003458 43 1 0.000000910 -0.000003733 -0.000002072 44 1 -0.000000605 0.000001034 0.000006235 45 1 0.000000644 -0.000002393 -0.000002446 46 1 -0.000000371 0.000001964 -0.000000760 47 1 0.000000342 -0.000001006 -0.000002224 48 1 -0.000000677 0.000003383 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000031 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 Trust test= 0.00D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.84902508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A4 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 -0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 -0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A21 1.92743 -0.00000 0.00000 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2.10960 A59 2.25230 0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A62 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A63 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 -0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 0.00000 0.00000 -0.00000 -0.00000 2.15756 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A77 2.09389 0.00000 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0.00000 0.00000 0.00000 3.13407 D84 -0.00699 0.00000 0.00000 0.00000 0.00000 -0.00699 D85 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12667 -0.00000 0.00000 0.00000 0.00000 -3.12667 D87 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95730 0.00000 0.00000 0.00003 0.00003 -2.95727 D90 0.18436 0.00000 0.00000 0.00003 0.00003 0.18439 D91 0.19242 0.00000 0.00000 0.00003 0.00003 0.19245 D92 -2.94911 0.00000 0.00000 0.00003 0.00003 -2.94908 D93 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D101 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D102 0.02102 -0.00000 0.00000 0.00000 0.00000 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.732084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758166 -1.550181 2.613119 2 9 0 -3.555648 -0.925066 1.740153 3 9 0 -6.938553 -0.986913 -1.491901 4 8 0 -0.783420 0.307297 -1.221383 5 7 0 -2.204378 2.004702 0.784794 6 7 0 1.569349 -1.036716 0.238611 7 7 0 -1.995118 2.742747 -0.324924 8 7 0 -3.830463 3.466158 0.764842 9 7 0 8.697238 0.779518 -1.731530 10 6 0 -1.506737 -0.179281 -0.116390 11 6 0 -0.867488 -1.537569 0.291272 12 6 0 -1.388237 0.834179 1.047361 13 6 0 -2.976241 -0.397449 -0.489806 14 6 0 -0.783589 -2.491022 -0.903345 15 6 0 0.498887 -1.349156 0.899726 16 6 0 -3.934664 -0.764750 0.452941 17 6 0 -3.420141 -0.237129 -1.803065 18 6 0 2.669330 -0.932451 1.066503 19 6 0 -5.270031 -0.968954 0.152473 20 6 0 -4.751840 -0.432989 -2.158341 21 6 0 -3.307338 2.438455 1.413063 22 6 0 2.416526 -1.173410 2.389565 23 6 0 -5.651653 -0.795637 -1.169343 24 6 0 3.974140 -0.574149 0.479257 25 6 0 -2.994045 3.608051 -0.292396 26 6 0 5.158287 -0.666266 1.223018 27 6 0 4.034634 -0.132305 -0.848731 28 6 0 6.375597 -0.316963 0.660448 29 6 0 5.247483 0.218007 -1.422705 30 6 0 6.421317 0.127337 -0.666643 31 6 0 7.682008 0.488577 -1.256396 32 1 0 -1.519264 -1.969123 1.058057 33 1 0 -0.343991 1.144558 1.132567 34 1 0 -1.719514 0.407368 1.993889 35 1 0 -0.125531 -2.073257 -1.665974 36 1 0 -1.773741 -2.651103 -1.336001 37 1 0 -0.383461 -3.455162 -0.582674 38 1 0 -1.026870 1.242038 -1.341385 39 1 0 -2.694933 0.040115 -2.559026 40 1 0 -5.980309 -1.249813 0.919821 41 1 0 -5.093292 -0.309551 -3.178883 42 1 0 -3.675475 1.985346 2.323079 43 1 0 3.095865 -1.143100 3.228506 44 1 0 -3.115535 4.364840 -1.053981 45 1 0 5.135501 -1.024513 2.246383 46 1 0 3.117844 -0.065157 -1.422352 47 1 0 7.289740 -0.391452 1.238429 48 1 0 5.291190 0.562111 -2.449923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445428 0.000000 3 F 8.741163 4.679107 0.000000 4 O 4.531017 4.239654 6.295540 0.000000 5 N 4.975603 3.364845 6.045288 2.987482 0.000000 6 N 2.561240 5.341600 8.682255 3.077901 4.877453 7 N 5.885737 4.489170 6.301567 2.864135 1.349064 8 N 7.045232 4.506617 5.880727 4.817464 2.186414 9 N 9.345177 12.848790 15.737079 9.506109 11.255140 10 C 3.802548 2.863736 5.661177 1.407464 2.463456 11 C 2.834410 3.114582 6.351437 2.387200 3.818183 12 C 3.569848 2.876208 6.369477 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826784 14 C 3.953190 4.138190 6.363358 2.816334 5.007992 15 C 1.744521 4.162382 7.820909 2.981149 4.309201 16 C 5.225507 1.351396 3.585403 3.725988 3.282359 17 C 6.219729 3.611926 3.610847 2.754461 3.633304 18 C 2.534987 6.261327 9.942827 4.323526 5.697302 19 C 6.536953 2.337041 2.342702 4.862712 4.317486 20 C 7.373949 4.107466 2.352166 4.144186 4.592814 21 C 5.820453 3.388498 5.775611 4.225199 1.341412 22 C 1.715252 6.012510 10.130057 5.046889 5.833390 23 C 7.480784 3.588196 1.340426 4.991880 4.852242 24 C 3.981017 7.642690 11.096968 5.128694 6.702082 25 C 7.009170 4.999580 6.173464 4.079811 2.086778 26 C 4.698378 8.733102 12.401901 6.498215 7.844421 27 C 4.972929 8.058733 11.025192 4.852397 6.794150 28 C 6.073655 10.008256 13.503630 7.428493 8.889407 29 C 6.290336 9.423662 12.245656 6.034923 7.974682 30 C 6.755900 10.316979 13.431632 7.228302 8.946160 31 C 8.189583 11.715913 14.696712 8.467441 10.208120 32 H 2.789340 2.387922 6.069243 3.304452 4.041700 33 H 3.266251 3.868753 7.410753 2.536766 2.078902 34 H 3.217816 2.282795 6.429084 3.350262 2.061184 35 H 4.400587 4.968475 6.901283 2.509486 5.192072 36 H 4.818519 3.951851 5.428547 3.121859 5.134174 37 H 3.891704 4.675434 7.063156 3.837189 5.915727 38 H 5.159549 4.537283 6.319721 0.973349 2.547316 39 H 6.419035 4.489471 4.494647 2.348310 3.909140 40 H 6.954460 2.580191 2.608400 5.832409 4.986758 41 H 8.326224 5.190388 2.590311 4.773606 5.423313 42 H 5.678137 2.970633 5.834045 4.872683 2.128573 43 H 2.451378 6.819483 11.090364 6.078981 6.631211 44 H 7.964964 5.998665 6.591548 4.682994 3.127547 45 H 4.424013 8.706448 12.639579 6.988043 8.073798 46 H 4.904937 7.434809 10.098792 3.924152 6.122243 47 H 6.774502 10.870092 14.500124 8.468461 9.802327 48 H 7.116493 9.901261 12.364623 6.202832 8.290235 6 7 8 9 10 6 N 0.000000 7 N 5.225643 0.000000 8 N 7.050586 2.253753 0.000000 9 N 7.614917 10.961719 13.053474 0.000000 10 C 3.213024 2.969891 4.411972 10.375407 0.000000 11 C 2.488333 4.469044 5.834447 10.047119 1.555562 12 C 3.591885 2.427778 3.601611 10.461454 1.547728 13 C 4.647757 3.294028 4.151059 11.798188 1.531822 14 C 2.992555 5.403214 6.895961 10.063220 2.546838 15 C 1.296372 4.946059 6.476783 8.869482 2.534487 16 C 5.514895 4.082824 4.243668 12.912072 2.561590 17 C 5.450027 3.618737 4.525134 12.160163 2.551339 18 C 1.380665 6.099199 7.854048 6.862616 4.405228 19 C 6.840258 4.972895 4.702931 14.201803 3.854640 20 C 6.787290 4.587618 4.959564 13.510368 3.842477 21 C 6.102314 2.198889 1.322884 12.519999 3.526179 22 C 2.315815 6.493639 7.949226 7.761745 4.760262 23 C 7.360932 5.157853 5.022021 14.446031 4.320756 24 C 2.460670 6.876086 8.793035 5.387731 5.527271 25 C 6.533023 1.321992 1.355538 12.114363 4.072708 26 C 3.739889 8.073952 9.903761 4.831544 6.815696 27 C 2.842165 6.700613 8.798426 4.832249 5.589751 28 C 4.878115 8.966698 10.885154 3.509109 7.921718 29 C 4.226460 7.748207 9.886605 3.508771 6.890847 30 C 5.071104 8.820064 10.876391 2.595985 7.953039 31 C 6.475042 9.979765 12.061857 1.158054 9.283247 32 H 3.328725 4.933639 5.913535 10.941377 2.140798 33 H 3.036113 2.721160 4.204823 9.491054 2.159728 34 H 3.997874 3.302551 3.914442 11.069144 2.200615 35 H 2.752177 5.337384 7.093695 9.272749 2.809997 36 H 4.032604 5.492259 6.787086 11.025742 2.769232 37 H 3.215099 6.409209 7.848713 10.085211 3.494362 38 H 3.798613 2.054952 4.152474 9.742916 1.936758 39 H 5.212527 3.575637 4.906659 11.446092 2.725145 40 H 7.583323 5.776822 5.185194 15.052515 4.715148 41 H 7.523219 5.201951 5.603899 13.908976 4.717967 42 H 6.402034 3.226326 2.155210 13.075852 3.916638 43 H 3.358726 7.324260 8.676919 7.724881 5.770721 44 H 7.266067 2.101914 2.151016 12.363462 4.910839 45 H 4.092522 8.464609 10.136548 5.635981 7.100454 46 H 2.469932 5.935576 8.095244 5.651433 4.806798 47 H 5.842848 9.923501 11.779828 3.488965 8.902727 48 H 4.861745 7.896904 10.098156 3.487766 7.225431 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059704 0.000000 15 C 1.507547 2.889634 3.861743 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840417 4.494166 17 C 3.548722 3.660774 1.395492 3.583425 4.888810 18 C 3.670999 4.425516 5.880544 4.269906 2.216366 19 C 4.441280 4.372692 2.449614 4.853823 5.829524 20 C 4.723230 4.816230 2.436807 4.643009 6.145020 21 C 4.797922 2.527923 3.431164 6.002900 5.394151 22 C 3.914102 4.506456 6.162372 4.777038 2.434717 23 C 5.056885 5.074129 2.788933 5.161698 6.512800 24 C 4.940129 5.573259 7.019837 5.312436 3.585361 25 C 5.598242 3.473894 4.010401 6.515985 6.180261 26 C 6.159325 6.718569 8.317246 6.569402 4.720261 27 C 5.225435 5.825528 7.025062 5.364867 4.127872 28 C 7.354485 7.858240 9.422656 7.643685 5.971465 29 C 6.588826 7.107297 8.299321 6.631923 5.513514 30 C 7.537652 8.026616 9.413861 7.669583 6.301485 31 C 8.921571 9.364618 10.722452 8.981591 7.721615 32 H 1.094993 2.806383 2.643638 2.158864 2.117160 33 H 2.859306 1.092724 3.455231 4.189944 2.642587 34 H 2.721696 1.089874 2.897556 4.203639 3.033788 35 H 2.160619 4.172505 3.509737 1.090490 2.738071 36 H 2.170086 4.239837 2.690913 1.092345 3.443600 37 H 2.162228 4.697343 4.010080 1.092016 2.722372 38 H 3.227567 2.450111 2.685731 3.766537 3.750306 39 H 3.735350 3.917144 2.133605 3.577872 4.908515 40 H 5.159342 5.044444 3.426075 5.645390 6.479989 41 H 5.604233 5.735564 3.423561 5.339516 6.999164 42 H 4.942060 2.860787 3.752194 6.229823 5.529027 43 H 4.948850 5.364158 7.159072 5.825740 3.494277 44 H 6.457697 4.456991 4.797613 7.243169 7.037809 45 H 6.334159 6.888508 8.583723 6.863459 4.839119 46 H 4.581198 5.216613 6.173973 4.623350 3.728221 47 H 8.291626 8.766182 10.410437 8.612434 6.866410 48 H 7.060604 7.544518 8.550628 6.972550 6.151362 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634555 6.767537 0.000000 19 C 1.383902 2.789585 7.991885 0.000000 20 C 2.756200 1.392122 8.106963 2.428094 0.000000 21 C 3.402337 4.185087 6.870493 4.129369 4.804863 22 C 6.652453 7.247169 1.368380 8.008092 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911144 7.745836 1.475048 9.258366 9.116994 25 C 4.534499 4.153202 7.384889 5.130984 4.785561 26 C 9.126033 9.106633 2.508039 10.487492 10.473712 27 C 8.099632 7.516343 2.484433 9.395699 8.888623 28 C 10.322067 10.101077 3.778905 11.674921 11.479499 29 C 9.423146 8.687896 3.763852 10.700848 10.047458 30 C 10.454455 9.913556 4.266656 11.771169 11.286212 31 C 11.808460 11.139265 5.704570 13.109714 12.500535 32 H 2.766014 3.846967 4.314984 3.986059 4.811909 33 H 4.123140 4.470984 3.660387 5.449164 5.722576 34 H 2.941985 4.210031 4.681571 4.229804 5.209819 35 H 4.550987 3.774204 4.071746 5.567055 4.933117 36 H 3.380567 2.959063 5.335416 4.155626 3.803335 37 H 4.574042 4.589827 4.289918 5.531748 5.540668 38 H 3.962584 2.851110 4.918152 5.012435 4.165157 39 H 3.355098 1.083637 6.547187 3.873186 2.148312 40 H 2.153584 3.872220 8.656702 1.082682 3.413417 41 H 3.839240 2.167384 8.869589 3.400585 1.083204 42 H 3.335810 4.693576 7.095708 3.997753 5.204809 43 H 7.568041 8.282259 2.213721 8.915184 9.545096 44 H 5.408741 4.672475 8.125417 5.877647 5.188089 45 H 9.249422 9.498264 2.735433 10.614266 10.840250 46 H 7.331032 6.551318 2.673530 8.582154 7.912580 47 H 11.258045 11.134453 4.655150 12.619851 12.511572 48 H 9.762354 8.771802 4.633909 10.984353 10.096420 21 22 23 24 25 21 C 0.000000 22 C 6.838257 0.000000 23 C 4.756467 8.826327 0.000000 24 C 7.935219 2.536642 9.768460 0.000000 25 C 2.091578 7.702569 5.217699 8.163446 0.000000 26 C 9.018993 3.022463 11.072259 1.401382 9.328815 27 C 8.101178 3.766794 9.714265 1.400870 7.981360 28 C 10.095445 4.404270 12.175056 2.421977 10.203129 29 C 9.282076 4.948107 10.949101 2.422059 8.982916 30 C 10.213382 5.202951 12.118629 2.791746 10.045122 31 C 11.475791 6.616686 13.395644 4.229676 11.164162 32 H 4.769695 4.230428 4.838906 5.697232 5.924827 33 H 3.245655 3.817522 6.102002 4.693295 3.888716 34 H 2.642700 4.445474 5.187964 5.972870 4.134719 35 H 6.321386 4.870234 5.693590 4.863810 6.510941 36 H 5.984387 5.798427 4.302178 6.375502 6.461832 37 H 6.875082 4.677663 5.930522 5.330724 7.535807 38 H 3.770801 5.622398 5.056711 5.623467 3.250873 39 H 4.680232 7.217216 3.372224 7.354252 4.237599 40 H 4.581636 8.524835 2.163075 9.987075 5.829759 41 H 5.641555 9.388889 2.141564 9.781121 5.299646 42 H 1.081186 6.862553 4.882229 8.274497 3.152496 43 H 7.558067 1.079927 9.796982 2.941674 8.488650 44 H 3.135929 8.551838 5.751149 8.775416 1.080509 45 H 9.163412 2.726811 11.317343 2.162018 9.695131 46 H 7.455912 4.031226 8.803504 2.146726 7.219726 47 H 10.969819 5.068016 13.169676 3.406306 11.139824 48 H 9.611349 5.890363 11.100863 3.406729 9.087233 26 27 28 29 30 26 C 0.000000 27 C 2.416580 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805464 6.152684 8.075677 7.531705 8.391815 33 H 5.793300 4.972753 6.892880 6.217112 7.073986 34 H 7.003647 6.440648 8.236112 7.761959 8.569129 35 H 6.184225 4.662848 7.124709 5.846226 6.978718 36 H 7.651220 6.349723 8.708945 7.585307 8.679098 37 H 6.461381 5.534594 7.555032 6.775349 7.690667 38 H 6.962324 5.267860 7.825238 6.357889 7.561305 39 H 8.745050 6.945639 9.631564 8.025263 9.311001 40 H 11.157991 10.231113 12.393784 11.563097 12.578304 41 H 11.162386 9.422317 12.094459 10.502100 11.793577 42 H 9.288516 8.601779 10.444569 9.837355 10.692794 43 H 2.915980 4.304284 4.246654 5.302437 5.276820 44 H 9.947506 8.449341 10.721014 9.341962 10.443084 45 H 1.084498 3.404068 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875187 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399649 3.328938 0.000000 34 H 9.947842 2.561951 1.782522 0.000000 35 H 8.227297 3.061646 4.270116 4.699880 0.000000 36 H 9.963689 2.502272 4.748164 4.521654 1.777465 37 H 9.003265 2.488043 4.909281 4.831444 1.774747 38 H 8.741824 4.038729 2.568320 3.507204 3.450935 39 H 10.467992 4.301456 4.513822 4.670690 3.444664 40 H 13.943343 4.520778 6.127508 4.696195 6.453124 41 H 12.943773 5.786148 6.577150 6.217228 5.484360 42 H 12.001891 4.678393 3.636349 2.534594 6.707228 43 H 6.618869 5.166486 4.632380 5.207312 5.932834 44 H 11.474028 6.864974 4.778354 5.186518 7.124868 45 H 4.587330 6.825710 5.997523 7.007515 6.639643 46 H 4.600625 5.592879 4.469376 5.940876 3.822473 47 H 2.674411 8.950985 7.787450 9.076094 8.139427 48 H 2.673186 8.068169 6.702891 8.301890 6.074587 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964138 4.801386 0.000000 39 H 3.096295 4.633123 2.389498 0.000000 40 H 4.974692 6.200464 5.988232 4.955803 0.000000 41 H 4.460774 6.230383 4.724364 2.501723 4.297704 42 H 6.205008 6.991415 4.582130 5.346059 4.212796 43 H 6.842650 5.654771 6.600737 8.272174 9.365807 44 H 7.148664 8.296914 3.767892 4.598403 6.605085 45 H 7.950905 6.661124 7.482256 9.248842 11.196953 46 H 5.533731 4.945335 4.346720 5.923807 9.469190 47 H 9.689189 8.460541 8.859443 10.691146 13.301597 48 H 7.840842 7.199081 6.450507 8.003908 11.903148 41 42 43 44 45 41 H 0.000000 42 H 6.127671 0.000000 43 H 10.431286 7.513855 0.000000 44 H 5.502423 4.168940 9.341230 0.000000 45 H 11.600556 9.311199 2.266880 10.393129 0.000000 46 H 8.400470 8.023840 4.774194 7.656081 4.295454 47 H 13.147579 11.272159 4.702549 11.668213 2.461195 48 H 10.446466 10.257107 6.322322 9.331797 4.959527 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302680739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.chk" B after Tr= 0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2614. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2376 2126. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000003138 -0.000002028 2 9 0.000000511 -0.000002418 -0.000000052 3 9 -0.000000255 0.000001294 0.000000704 4 8 -0.000000398 0.000001385 0.000000641 5 7 0.000000013 -0.000001167 0.000002929 6 7 0.000000453 -0.000000146 -0.000001471 7 7 -0.000000176 0.000000323 0.000003922 8 7 0.000000188 -0.000000938 0.000005450 9 7 -0.000000364 0.000002827 -0.000001204 10 6 0.000000178 -0.000000026 0.000000311 11 6 0.000000170 -0.000000404 -0.000001550 12 6 0.000000210 -0.000001389 0.000001464 13 6 -0.000000050 0.000000402 0.000000301 14 6 -0.000000045 0.000000954 -0.000002769 15 6 0.000000080 -0.000001162 -0.000001544 16 6 0.000000097 -0.000000921 0.000000304 17 6 -0.000000590 0.000001939 0.000000535 18 6 0.000000511 -0.000000968 -0.000001733 19 6 0.000000019 -0.000000598 0.000000190 20 6 -0.000000521 0.000002240 0.000000884 21 6 0.000000049 -0.000002045 0.000003964 22 6 0.000000811 -0.000002826 -0.000002158 23 6 -0.000000191 0.000001001 0.000000453 24 6 -0.000000001 -0.000000331 -0.000001634 25 6 -0.000000570 -0.000000210 0.000005245 26 6 0.000000182 -0.000001107 -0.000002096 27 6 -0.000000232 0.000001208 -0.000000896 28 6 0.000000215 -0.000000292 -0.000001856 29 6 -0.000000375 0.000002054 -0.000000935 30 6 0.000000004 0.000001362 -0.000001487 31 6 -0.000000646 0.000001958 -0.000001143 32 1 0.000000415 -0.000001433 -0.000001917 33 1 0.000000204 -0.000001430 0.000001606 34 1 0.000000444 -0.000002623 0.000001048 35 1 -0.000000254 0.000002026 -0.000002400 36 1 -0.000000142 0.000001474 -0.000002685 37 1 0.000000112 0.000000670 -0.000004017 38 1 -0.000000435 0.000001570 0.000001898 39 1 -0.000000622 0.000002892 0.000000872 40 1 0.000000342 -0.000001594 0.000000119 41 1 -0.000000771 0.000003475 0.000001065 42 1 0.000000414 -0.000003143 0.000003517 43 1 0.000000910 -0.000003745 -0.000002083 44 1 -0.000000574 0.000001021 0.000006250 45 1 0.000000660 -0.000002334 -0.000002436 46 1 -0.000000316 0.000001913 -0.000000786 47 1 0.000000344 -0.000000938 -0.000002215 48 1 -0.000000661 0.000003337 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000090 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 5.82D-11 DEPred=-7.73D-12 R=-7.53D+00 Trust test=-7.53D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.63609515D-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: 0.22303 0.77697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 0.00000 -0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 -0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 0.00000 2.49989 R14 2.56159 -0.00000 -0.00000 0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 -0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89272 0.00000 0.00000 -0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 -0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 -0.00000 -0.00000 0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 0.00000 2.64823 R41 2.64726 -0.00000 -0.00000 0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71730 -0.00000 -0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 -0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 -0.00000 0.00000 1.91337 A5 2.26350 -0.00000 0.00000 -0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 -0.00000 -0.00000 1.94884 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 -0.00000 0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A23 1.87771 -0.00000 -0.00000 0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 0.00000 1.89419 A25 1.95337 -0.00000 -0.00000 0.00000 -0.00000 1.95337 A26 1.91133 0.00000 -0.00000 0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 -0.00000 0.00000 2.13219 A28 2.11554 -0.00000 -0.00000 0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 0.00000 -0.00000 0.00000 2.03546 A30 1.91796 -0.00000 -0.00000 0.00000 -0.00000 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91861 0.00000 -0.00000 0.00000 0.00000 1.91861 A33 1.90302 0.00000 0.00000 -0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 -0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 -0.00000 0.00000 1.89553 A36 1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 -0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A41 2.15989 -0.00000 -0.00000 0.00000 -0.00000 2.15989 A42 2.12738 0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06351 -0.00000 -0.00000 0.00000 -0.00000 2.06351 A44 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A46 2.07644 0.00000 -0.00000 -0.00000 -0.00000 2.07644 A47 2.20326 -0.00000 0.00000 0.00000 0.00000 2.20326 A48 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 A49 2.11464 -0.00000 -0.00000 0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 0.00000 -0.00000 0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 0.00000 -0.00000 0.00000 2.12463 A53 2.09171 -0.00000 -0.00000 0.00000 0.00000 2.09171 A54 1.92501 -0.00000 -0.00000 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3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D121 0.00264 0.00000 0.00000 -0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.180393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758163 -1.550189 2.613113 2 9 0 -3.555646 -0.925070 1.740152 3 9 0 -6.938557 -0.986907 -1.491896 4 8 0 -0.783422 0.307297 -1.221386 5 7 0 -2.204374 2.004699 0.784796 6 7 0 1.569348 -1.036718 0.238608 7 7 0 -1.995117 2.742746 -0.324922 8 7 0 -3.830453 3.466162 0.764854 9 7 0 8.697237 0.779524 -1.731524 10 6 0 -1.506737 -0.179283 -0.116394 11 6 0 -0.867489 -1.537572 0.291265 12 6 0 -1.388234 0.834175 1.047359 13 6 0 -2.976243 -0.397449 -0.489807 14 6 0 -0.783589 -2.491021 -0.903355 15 6 0 0.498886 -1.349160 0.899720 16 6 0 -3.934664 -0.764751 0.452941 17 6 0 -3.420145 -0.237126 -1.803064 18 6 0 2.669328 -0.932453 1.066501 19 6 0 -5.270031 -0.968953 0.152475 20 6 0 -4.751845 -0.432983 -2.158339 21 6 0 -3.307330 2.438457 1.413071 22 6 0 2.416523 -1.173417 2.389562 23 6 0 -5.651656 -0.795633 -1.169339 24 6 0 3.974139 -0.574150 0.479257 25 6 0 -2.994040 3.608053 -0.292389 26 6 0 5.158282 -0.666238 1.223028 27 6 0 4.034637 -0.132332 -0.848740 28 6 0 6.375592 -0.316935 0.660459 29 6 0 5.247486 0.217981 -1.422712 30 6 0 6.421316 0.127339 -0.666641 31 6 0 7.682007 0.488581 -1.256392 32 1 0 -1.519266 -1.969128 1.058048 33 1 0 -0.343988 1.144552 1.132565 34 1 0 -1.719510 0.407362 1.993886 35 1 0 -0.125530 -2.073255 -1.665981 36 1 0 -1.773740 -2.651101 -1.336013 37 1 0 -0.383462 -3.455163 -0.582686 38 1 0 -1.026871 1.242038 -1.341387 39 1 0 -2.694938 0.040119 -2.559027 40 1 0 -5.980308 -1.249813 0.919823 41 1 0 -5.093299 -0.309543 -3.178880 42 1 0 -3.675464 1.985348 2.323089 43 1 0 3.095861 -1.143110 3.228504 44 1 0 -3.115531 4.364843 -1.053972 45 1 0 5.135493 -1.024462 2.246401 46 1 0 3.117851 -0.065205 -1.422368 47 1 0 7.289731 -0.391401 1.238448 48 1 0 5.291197 0.562064 -2.449937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445422 0.000000 3 F 8.741160 4.679107 0.000000 4 O 4.531018 4.239654 6.295540 0.000000 5 N 4.975601 3.364846 6.045289 2.987482 0.000000 6 N 2.561240 5.341598 8.682256 3.077903 4.877450 7 N 5.885736 4.489171 6.301566 2.864134 1.349064 8 N 7.045228 4.506622 5.880736 4.817467 2.186414 9 N 9.345177 12.848787 15.737082 9.506110 11.255135 10 C 3.802547 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114582 6.351438 2.387200 3.818183 12 C 3.569845 2.876209 6.369477 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826784 14 C 3.953190 4.138192 6.363362 2.816333 5.007993 15 C 1.744521 4.162380 7.820909 2.981150 4.309199 16 C 5.225503 1.351396 3.585403 3.725988 3.282360 17 C 6.219728 3.611926 3.610847 2.754461 3.633304 18 C 2.534987 6.261323 9.942827 4.323528 5.697298 19 C 6.536949 2.337041 2.342702 4.862712 4.317486 20 C 7.373947 4.107466 2.352166 4.144186 4.592814 21 C 5.820449 3.388503 5.775618 4.225201 1.341412 22 C 1.715252 6.012505 10.130055 5.046892 5.833386 23 C 7.480780 3.588196 1.340426 4.991880 4.852242 24 C 3.981017 7.642686 11.096969 5.128695 6.702077 25 C 7.009167 4.999582 6.173466 4.079811 2.086778 26 C 4.698378 8.733095 12.401901 6.498213 7.844403 27 C 4.972929 8.058734 11.025195 4.852405 6.794160 28 C 6.073655 10.008249 13.503631 7.428491 8.889390 29 C 6.290337 9.423662 12.245660 6.034929 7.974690 30 C 6.755901 10.316976 13.431634 7.228304 8.946155 31 C 8.189584 11.715910 14.696715 8.467442 10.208115 32 H 2.789340 2.387922 6.069241 3.304451 4.041701 33 H 3.266250 3.868752 7.410753 2.536767 2.078902 34 H 3.217812 2.282794 6.429083 3.350262 2.061184 35 H 4.400587 4.968478 6.901289 2.509485 5.192072 36 H 4.818520 3.951856 5.428552 3.121856 5.134175 37 H 3.891705 4.675436 7.063159 3.837188 5.915727 38 H 5.159549 4.537283 6.319721 0.973349 2.547316 39 H 6.419035 4.489471 4.494647 2.348310 3.909140 40 H 6.954455 2.580191 2.608400 5.832409 4.986758 41 H 8.326223 5.190388 2.590311 4.773606 5.423313 42 H 5.678132 2.970640 5.834054 4.872686 2.128573 43 H 2.451377 6.819477 11.090361 6.078984 6.631207 44 H 7.964962 5.998667 6.591550 4.682995 3.127547 45 H 4.424012 8.706438 12.639578 6.988039 8.073770 46 H 4.904938 7.434814 10.098797 3.924166 6.122268 47 H 6.774502 10.870083 14.500123 8.468457 9.802303 48 H 7.116494 9.901265 12.364628 6.202841 8.290253 6 7 8 9 10 6 N 0.000000 7 N 5.225641 0.000000 8 N 7.050583 2.253753 0.000000 9 N 7.614917 10.961715 13.053465 0.000000 10 C 3.213024 2.969891 4.411975 10.375406 0.000000 11 C 2.488333 4.469044 5.834450 10.047119 1.555562 12 C 3.591881 2.427778 3.601611 10.461449 1.547727 13 C 4.647758 3.294028 4.151065 11.798189 1.531822 14 C 2.992556 5.403213 6.895966 10.063220 2.546838 15 C 1.296372 4.946058 6.476782 8.869482 2.534487 16 C 5.514894 4.082824 4.243675 12.912072 2.561590 17 C 5.450029 3.618735 4.525141 12.160166 2.551340 18 C 1.380665 6.099196 7.854042 6.862616 4.405228 19 C 6.840258 4.972894 4.702939 14.201803 3.854640 20 C 6.787292 4.587616 4.959572 13.510372 3.842477 21 C 6.102310 2.198889 1.322884 12.519991 3.526182 22 C 2.315815 6.493637 7.949220 7.761746 4.760262 23 C 7.360933 5.157852 5.022030 14.446034 4.320756 24 C 2.460670 6.876082 8.793028 5.387731 5.527271 25 C 6.533021 1.321992 1.355537 12.114358 4.072709 26 C 3.739891 8.073935 9.903737 4.831544 6.815692 27 C 2.842162 6.700626 8.798437 4.832249 5.589755 28 C 4.878117 8.966682 10.885131 3.509109 7.921714 29 C 4.226459 7.748218 9.886613 3.508771 6.890851 30 C 5.071104 8.820061 10.876383 2.595985 7.953039 31 C 6.475041 9.979761 12.061848 1.158054 9.283247 32 H 3.328725 4.933640 5.913539 10.941377 2.140798 33 H 3.036108 2.721161 4.204822 9.491048 2.159728 34 H 3.997870 3.302551 3.914442 11.069138 2.200615 35 H 2.752178 5.337383 7.093699 9.272748 2.809997 36 H 4.032605 5.492258 6.787092 11.025741 2.769232 37 H 3.215100 6.409208 7.848717 10.085212 3.494362 38 H 3.798614 2.054951 4.152476 9.742916 1.936758 39 H 5.212530 3.575635 4.906664 11.446097 2.725145 40 H 7.583322 5.776822 5.185202 15.052514 4.715148 41 H 7.523222 5.201949 5.603907 13.908982 4.717967 42 H 6.402031 3.226326 2.155210 13.075841 3.916641 43 H 3.358726 7.324259 8.676911 7.724883 5.770720 44 H 7.266066 2.101914 2.151016 12.363458 4.910840 45 H 4.092526 8.464582 10.136512 5.635981 7.100447 46 H 2.469927 5.935606 8.095272 5.651433 4.806807 47 H 5.842850 9.923477 11.779796 3.488965 8.902721 48 H 4.861742 7.896926 10.098177 3.487767 7.225436 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059706 0.000000 15 C 1.507547 2.889632 3.861743 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840420 4.494164 17 C 3.548723 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425512 5.880544 4.269907 2.216366 19 C 4.441280 4.372692 2.449614 4.853827 5.829523 20 C 4.723230 4.816230 2.436807 4.643013 6.145021 21 C 4.797924 2.527923 3.431169 6.002904 5.394150 22 C 3.914102 4.506452 6.162371 4.777039 2.434717 23 C 5.056886 5.074129 2.788933 5.161702 6.512800 24 C 4.940129 5.573254 7.019837 5.312436 3.585361 25 C 5.598243 3.473894 4.010403 6.515987 6.180261 26 C 6.159327 6.718554 8.317244 6.569411 4.720263 27 C 5.225433 5.825535 7.025066 5.364858 4.127871 28 C 7.354487 7.858227 9.422654 7.643692 5.971466 29 C 6.588824 7.107302 8.299325 6.631915 5.513513 30 C 7.537652 8.026612 9.413862 7.669583 6.301485 31 C 8.921571 9.364614 10.722453 8.981591 7.721615 32 H 1.094993 2.806384 2.643636 2.158864 2.117159 33 H 2.859306 1.092724 3.455231 4.189942 2.642585 34 H 2.721696 1.089874 2.897556 4.203639 3.033785 35 H 2.160619 4.172504 3.509740 1.090490 2.738071 36 H 2.170086 4.239837 2.690915 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766536 3.750307 39 H 3.735350 3.917144 2.133605 3.577873 4.908517 40 H 5.159342 5.044444 3.426075 5.645394 6.479987 41 H 5.604233 5.735563 3.423560 5.339519 6.999165 42 H 4.942064 2.860787 3.752201 6.229828 5.529025 43 H 4.948849 5.364155 7.159070 5.825740 3.494276 44 H 6.457698 4.456991 4.797615 7.243170 7.037809 45 H 6.334163 6.888487 8.583719 6.863474 4.839122 46 H 4.581194 5.216631 6.173980 4.623331 3.728218 47 H 8.291628 8.766164 10.410433 8.612445 6.866412 48 H 7.060600 7.544530 8.550634 6.972537 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634553 6.767538 0.000000 19 C 1.383902 2.789585 7.991884 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402343 4.185092 6.870487 4.129375 4.804869 22 C 6.652450 7.247169 1.368381 8.008089 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911143 7.745838 1.475048 9.258366 9.116997 25 C 4.534501 4.153204 7.384885 5.130986 4.785564 26 C 9.126029 9.106634 2.508039 10.487489 10.473713 27 C 8.099635 7.516348 2.484433 9.395702 8.888628 28 C 10.322063 10.101078 3.778905 11.674918 11.479501 29 C 9.423148 8.687901 3.763852 10.700851 10.047464 30 C 10.454454 9.913559 4.266656 11.771169 11.286215 31 C 11.808460 11.139268 5.704570 13.109715 12.500539 32 H 2.766013 3.846965 4.314984 3.986058 4.811908 33 H 4.123140 4.470984 3.660381 5.449164 5.722576 34 H 2.941984 4.210031 4.681565 4.229803 5.209819 35 H 4.550991 3.774209 4.071747 5.567060 4.933123 36 H 3.380571 2.959065 5.335417 4.155631 3.803338 37 H 4.574044 4.589829 4.289920 5.531750 5.540670 38 H 3.962584 2.851110 4.918153 5.012435 4.165157 39 H 3.355098 1.083637 6.547190 3.873186 2.148312 40 H 2.153584 3.872220 8.656699 1.082682 3.413417 41 H 3.839240 2.167384 8.869591 3.400585 1.083204 42 H 3.335818 4.693583 7.095700 3.997762 5.204817 43 H 7.568037 8.282260 2.213722 8.915180 9.545095 44 H 5.408743 4.672477 8.125414 5.877649 5.188091 45 H 9.249416 9.498263 2.735433 10.614261 10.840250 46 H 7.331038 6.551326 2.673530 8.582159 7.912586 47 H 11.258040 11.134453 4.655150 12.619847 12.511573 48 H 9.762359 8.771809 4.633909 10.984357 10.096427 21 22 23 24 25 21 C 0.000000 22 C 6.838250 0.000000 23 C 4.756474 8.826325 0.000000 24 C 7.935212 2.536642 9.768461 0.000000 25 C 2.091578 7.702566 5.217701 8.163441 0.000000 26 C 9.018970 3.022461 11.072259 1.401382 9.328795 27 C 8.101186 3.766796 9.714269 1.400870 7.981373 28 C 10.095423 4.404269 12.175056 2.421977 10.203110 29 C 9.282083 4.948109 10.949105 2.422059 8.982927 30 C 10.213375 5.202952 12.118632 2.791746 10.045117 31 C 11.475782 6.616687 13.395647 4.229677 11.164157 32 H 4.769698 4.230428 4.838904 5.697232 5.924828 33 H 3.245654 3.817518 6.102001 4.693289 3.888715 34 H 2.642699 4.445469 5.187963 5.972864 4.134719 35 H 6.321389 4.870234 5.693596 4.863810 6.510942 36 H 5.984393 5.798427 4.302182 6.375503 6.461833 37 H 6.875085 4.677664 5.930525 5.330727 7.535808 38 H 3.770802 5.622399 5.056711 5.623467 3.250873 39 H 4.680236 7.217218 3.372224 7.354255 4.237601 40 H 4.581642 8.524831 2.163075 9.987073 5.829761 41 H 5.641560 9.388890 2.141564 9.781125 5.299649 42 H 1.081186 6.862545 4.882237 8.274489 3.152496 43 H 7.558060 1.079927 9.796980 2.941675 8.488647 44 H 3.135929 8.551835 5.751152 8.775412 1.080509 45 H 9.163378 2.726807 11.317341 2.162018 9.695100 46 H 7.455936 4.031229 8.803510 2.146726 7.219757 47 H 10.969790 5.068014 13.169675 3.406306 11.139796 48 H 9.611366 5.890365 11.100869 3.406729 9.087256 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152682 8.075679 7.531703 8.391815 33 H 5.793282 4.972762 6.892864 6.217118 7.073981 34 H 7.003632 6.440653 8.236098 7.761962 8.569123 35 H 6.184233 4.662838 7.124715 5.846216 6.978717 36 H 7.651228 6.349714 8.708952 7.585299 8.679098 37 H 6.461395 5.534581 7.555045 6.775339 7.690668 38 H 6.962317 5.267871 7.825231 6.357898 7.561305 39 H 8.745052 6.945646 9.631567 8.025269 9.311005 40 H 11.157987 10.231115 12.393781 11.563099 12.578303 41 H 11.162389 9.422323 12.094463 10.502107 11.793582 42 H 9.288493 8.601786 10.444547 9.837360 10.692785 43 H 2.915977 4.304288 4.246653 5.302441 5.276822 44 H 9.947486 8.449356 10.720995 9.341975 10.443080 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399644 3.328940 0.000000 34 H 9.947836 2.561952 1.782522 0.000000 35 H 8.227296 3.061646 4.270113 4.699879 0.000000 36 H 9.963689 2.502273 4.748163 4.521655 1.777465 37 H 9.003266 2.488043 4.909280 4.831444 1.774747 38 H 8.741824 4.038729 2.568321 3.507204 3.450934 39 H 10.467997 4.301454 4.513822 4.670690 3.444668 40 H 13.943342 4.520777 6.127508 4.696194 6.453129 41 H 12.943779 5.786147 6.577150 6.217227 5.484366 42 H 12.001881 4.678397 3.636347 2.534594 6.707232 43 H 6.618871 5.166486 4.632377 5.207307 5.932834 44 H 11.474024 6.864975 4.778354 5.186518 7.124870 45 H 4.587330 6.825715 5.997496 7.007493 6.639658 46 H 4.600625 5.592874 4.469399 5.940890 3.822451 47 H 2.674411 8.950988 7.787427 9.076075 8.139437 48 H 2.673186 8.068165 6.702904 8.301899 6.074572 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964136 4.801385 0.000000 39 H 3.096293 4.633124 2.389498 0.000000 40 H 4.974698 6.200467 5.988233 4.955803 0.000000 41 H 4.460776 6.230386 4.724364 2.501723 4.297704 42 H 6.205017 6.991420 4.582132 5.346064 4.212805 43 H 6.842650 5.654772 6.600739 8.272176 9.365801 44 H 7.148665 8.296915 3.767893 4.598405 6.605087 45 H 7.950920 6.661149 7.482244 9.248844 11.196947 46 H 5.533712 4.945308 4.346742 5.923816 9.469195 47 H 9.689200 8.460559 8.859433 10.691147 13.301591 48 H 7.840828 7.199062 6.450522 8.003916 11.903151 41 42 43 44 45 41 H 0.000000 42 H 6.127678 0.000000 43 H 10.431286 7.513845 0.000000 44 H 5.502425 4.168940 9.341228 0.000000 45 H 11.600558 9.311165 2.266871 10.393097 0.000000 46 H 8.400477 8.023861 4.774199 7.656115 4.295454 47 H 13.147582 11.272129 4.702546 11.668184 2.461195 48 H 10.446473 10.257121 6.322327 9.331823 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617341 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302201274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1623 869. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000785 -0.000003196 -0.000002000 2 9 0.000000488 -0.000002410 -0.000000128 3 9 -0.000000320 0.000001278 0.000000663 4 8 -0.000000360 0.000001406 0.000000673 5 7 0.000000009 -0.000001150 0.000003111 6 7 0.000000178 -0.000000224 -0.000001564 7 7 -0.000000290 0.000000150 0.000003961 8 7 -0.000000089 -0.000001244 0.000005265 9 7 -0.000000470 0.000002760 -0.000001174 10 6 -0.000000002 -0.000000021 0.000000297 11 6 0.000000155 -0.000000433 -0.000001545 12 6 0.000000196 -0.000001352 0.000001472 13 6 -0.000000144 0.000000347 0.000000351 14 6 -0.000000047 0.000001003 -0.000002747 15 6 0.000000303 -0.000001048 -0.000001654 16 6 0.000000200 -0.000000869 0.000000151 17 6 -0.000000414 0.000001928 0.000000735 18 6 0.000000295 -0.000001118 -0.000001691 19 6 0.000000129 -0.000000600 0.000000279 20 6 -0.000000511 0.000002257 0.000000777 21 6 0.000000262 -0.000002011 0.000003942 22 6 0.000000719 -0.000002751 -0.000001936 23 6 -0.000000248 0.000000974 0.000000579 24 6 0.000000135 -0.000000314 -0.000001627 25 6 -0.000000370 0.000000177 0.000005341 26 6 0.000000422 -0.000001130 -0.000002010 27 6 -0.000000203 0.000001337 -0.000001122 28 6 0.000000207 -0.000000333 -0.000001952 29 6 -0.000000344 0.000002109 -0.000000918 30 6 -0.000000156 0.000001279 -0.000001377 31 6 -0.000000448 0.000002068 -0.000001205 32 1 0.000000438 -0.000001429 -0.000001930 33 1 0.000000195 -0.000001433 0.000001601 34 1 0.000000474 -0.000002586 0.000001021 35 1 -0.000000264 0.000002009 -0.000002394 36 1 -0.000000135 0.000001478 -0.000002682 37 1 0.000000112 0.000000659 -0.000004019 38 1 -0.000000431 0.000001548 0.000001879 39 1 -0.000000651 0.000002898 0.000000843 40 1 0.000000325 -0.000001596 0.000000100 41 1 -0.000000795 0.000003476 0.000001017 42 1 0.000000430 -0.000003132 0.000003466 43 1 0.000000910 -0.000003731 -0.000002088 44 1 -0.000000593 0.000001027 0.000006226 45 1 0.000000636 -0.000002395 -0.000002447 46 1 -0.000000364 0.000001957 -0.000000756 47 1 0.000000325 -0.000000996 -0.000002240 48 1 -0.000000676 0.000003378 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000018 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -8.69D-11 DEPred=-3.18D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-7.18693046D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 -0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71729 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 A8 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 -0.00000 -0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A19 1.91095 0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 -0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 0.00000 0.00000 0.00000 2.11380 A38 2.18060 0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 -0.00000 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0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 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=-3.653127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758163 -1.550194 2.613114 2 9 0 -3.555646 -0.925062 1.740156 3 9 0 -6.938560 -0.986911 -1.491889 4 8 0 -0.783424 0.307289 -1.221392 5 7 0 -2.204370 2.004701 0.784786 6 7 0 1.569347 -1.036719 0.238609 7 7 0 -1.995115 2.742742 -0.324935 8 7 0 -3.830442 3.466172 0.764847 9 7 0 8.697233 0.779537 -1.731519 10 6 0 -1.506738 -0.179286 -0.116396 11 6 0 -0.867490 -1.537574 0.291267 12 6 0 -1.388232 0.834176 1.047353 13 6 0 -2.976244 -0.397452 -0.489806 14 6 0 -0.783590 -2.491027 -0.903351 15 6 0 0.498885 -1.349162 0.899722 16 6 0 -3.934665 -0.764749 0.452944 17 6 0 -3.420147 -0.237135 -1.803064 18 6 0 2.669327 -0.932455 1.066502 19 6 0 -5.270032 -0.968950 0.152480 20 6 0 -4.751848 -0.432993 -2.158337 21 6 0 -3.307320 2.438467 1.413066 22 6 0 2.416523 -1.173420 2.389563 23 6 0 -5.651658 -0.795636 -1.169335 24 6 0 3.974137 -0.574149 0.479258 25 6 0 -2.994033 3.608055 -0.292400 26 6 0 5.158283 -0.666264 1.223021 27 6 0 4.034631 -0.132303 -0.848729 28 6 0 6.375593 -0.316956 0.660454 29 6 0 5.247480 0.218014 -1.422700 30 6 0 6.421314 0.127346 -0.666637 31 6 0 7.682004 0.488591 -1.256387 32 1 0 -1.519267 -1.969129 1.058050 33 1 0 -0.343985 1.144552 1.132557 34 1 0 -1.719508 0.407367 1.993882 35 1 0 -0.125529 -2.073264 -1.665977 36 1 0 -1.773741 -2.651106 -1.336010 37 1 0 -0.383465 -3.455169 -0.582679 38 1 0 -1.026873 1.242030 -1.341395 39 1 0 -2.694940 0.040105 -2.559028 40 1 0 -5.980309 -1.249806 0.919831 41 1 0 -5.093302 -0.309558 -3.178878 42 1 0 -3.675451 1.985364 2.323087 43 1 0 3.095861 -1.143111 3.228505 44 1 0 -3.115523 4.364842 -1.053986 45 1 0 5.135497 -1.024512 2.246386 46 1 0 3.117842 -0.065157 -1.422351 47 1 0 7.289735 -0.391443 1.238435 48 1 0 5.291188 0.562119 -2.449918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445424 0.000000 3 F 8.741160 4.679107 0.000000 4 O 4.531023 4.239654 6.295540 0.000000 5 N 4.975606 3.364845 6.045290 2.987482 0.000000 6 N 2.561240 5.341597 8.682257 3.077903 4.877447 7 N 5.885742 4.489169 6.301566 2.864133 1.349064 8 N 7.045233 4.506626 5.880749 4.817469 2.186414 9 N 9.345177 12.848783 15.737083 9.506109 11.255123 10 C 3.802550 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114584 6.351438 2.387200 3.818183 12 C 3.569851 2.876208 6.369477 2.406368 1.450914 13 C 4.990263 2.363643 4.129355 2.416679 2.826785 14 C 3.953188 4.138196 6.363364 2.816331 5.007993 15 C 1.744521 4.162380 7.820908 2.981152 4.309199 16 C 5.225504 1.351396 3.585403 3.725988 3.282360 17 C 6.219729 3.611926 3.610847 2.754460 3.633306 18 C 2.534987 6.261322 9.942827 4.323530 5.697295 19 C 6.536949 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144185 4.592816 21 C 5.820453 3.388507 5.775628 4.225203 1.341412 22 C 1.715252 6.012504 10.130055 5.046895 5.833388 23 C 7.480780 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642685 11.096970 5.128696 6.702072 25 C 7.009173 4.999584 6.173474 4.079813 2.086778 26 C 4.698378 8.733096 12.401902 6.498219 7.844410 27 C 4.972928 8.058728 11.025195 4.852399 6.794137 28 C 6.073655 10.008249 13.503632 7.428495 8.889394 29 C 6.290336 9.423657 12.245660 6.034923 7.974668 30 C 6.755900 10.316973 13.431635 7.228304 8.946145 31 C 8.189583 11.715906 14.696716 8.467441 10.208104 32 H 2.789340 2.387924 6.069240 3.304451 4.041703 33 H 3.266256 3.868752 7.410753 2.536768 2.078902 34 H 3.217817 2.282793 6.429083 3.350262 2.061184 35 H 4.400584 4.968482 6.901293 2.509484 5.192072 36 H 4.818519 3.951861 5.428554 3.121853 5.134175 37 H 3.891701 4.675439 7.063159 3.837187 5.915727 38 H 5.159555 4.537283 6.319720 0.973349 2.547316 39 H 6.419036 4.489471 4.494647 2.348309 3.909142 40 H 6.954455 2.580191 2.608400 5.832409 4.986759 41 H 8.326223 5.190388 2.590311 4.773605 5.423315 42 H 5.678135 2.970646 5.834067 4.872688 2.128573 43 H 2.451378 6.819477 11.090361 6.078987 6.631209 44 H 7.964968 5.998668 6.591557 4.682996 3.127547 45 H 4.424012 8.706441 12.639579 6.988047 8.073788 46 H 4.904937 7.434806 10.098796 3.924153 6.122231 47 H 6.774502 10.870086 14.500125 8.468463 9.802313 48 H 7.116493 9.901257 12.364628 6.202832 8.290220 6 7 8 9 10 6 N 0.000000 7 N 5.225638 0.000000 8 N 7.050580 2.253753 0.000000 9 N 7.614917 10.961704 13.053448 0.000000 10 C 3.213023 2.969890 4.411979 10.375403 0.000000 11 C 2.488333 4.469043 5.834453 10.047119 1.555562 12 C 3.591878 2.427778 3.601611 10.461440 1.547727 13 C 4.647757 3.294027 4.151073 11.798187 1.531823 14 C 2.992557 5.403211 6.895971 10.063223 2.546839 15 C 1.296372 4.946059 6.476782 8.869482 2.534488 16 C 5.514894 4.082822 4.243682 12.912070 2.561590 17 C 5.450029 3.618736 4.525152 12.160167 2.551339 18 C 1.380664 6.099196 7.854038 6.862616 4.405227 19 C 6.840258 4.972893 4.702949 14.201802 3.854640 20 C 6.787292 4.587617 4.959585 13.510373 3.842477 21 C 6.102307 2.198889 1.322884 12.519974 3.526185 22 C 2.315815 6.493641 7.949219 7.761745 4.760263 23 C 7.360933 5.157852 5.022042 14.446034 4.320756 24 C 2.460670 6.876079 8.793020 5.387731 5.527269 25 C 6.533019 1.321992 1.355537 12.114342 4.072711 26 C 3.739889 8.073945 9.903743 4.831544 6.815695 27 C 2.842164 6.700603 8.798411 4.832249 5.589749 28 C 4.878116 8.966688 10.885132 3.509109 7.921716 29 C 4.226460 7.748195 9.886585 3.508771 6.890844 30 C 5.071104 8.820052 10.876368 2.595985 7.953036 31 C 6.475042 9.979751 12.061832 1.158054 9.283244 32 H 3.328725 4.933640 5.913544 10.941377 2.140798 33 H 3.036104 2.721162 4.204820 9.491038 2.159728 34 H 3.997867 3.302551 3.914442 11.069129 2.200615 35 H 2.752177 5.337382 7.093704 9.272751 2.809998 36 H 4.032605 5.492255 6.787099 11.025744 2.769231 37 H 3.215103 6.409207 7.848722 10.085220 3.494362 38 H 3.798614 2.054950 4.152477 9.742912 1.936758 39 H 5.212530 3.575636 4.906674 11.446097 2.725144 40 H 7.583322 5.776820 5.185210 15.052513 4.715148 41 H 7.523222 5.201950 5.603920 13.908984 4.717967 42 H 6.402027 3.226326 2.155210 13.075824 3.916645 43 H 3.358726 7.324262 8.676910 7.724881 5.770722 44 H 7.266064 2.101914 2.151016 12.363442 4.910842 45 H 4.092523 8.464604 10.136531 5.635981 7.100452 46 H 2.469931 5.935566 8.095231 5.651433 4.806796 47 H 5.842848 9.923491 11.779805 3.488965 8.902725 48 H 4.861744 7.896890 10.098137 3.487766 7.225427 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507547 2.889631 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840423 4.494164 17 C 3.548722 3.660774 1.395492 3.583427 4.888811 18 C 3.670999 4.425510 5.880544 4.269907 2.216366 19 C 4.441281 4.372692 2.449614 4.853830 5.829523 20 C 4.723229 4.816230 2.436807 4.643013 6.145021 21 C 4.797927 2.527923 3.431176 6.002909 5.394150 22 C 3.914102 4.506454 6.162372 4.777038 2.434717 23 C 5.056886 5.074130 2.788933 5.161704 6.512800 24 C 4.940130 5.573250 7.019836 5.312438 3.585361 25 C 5.598246 3.473894 4.010408 6.515990 6.180261 26 C 6.159326 6.718560 8.317246 6.569405 4.720261 27 C 5.225435 5.825518 7.025063 5.364869 4.127872 28 C 7.354486 7.858230 9.422655 7.643688 5.971465 29 C 6.588826 7.107285 8.299321 6.631925 5.513514 30 C 7.537652 8.026604 9.413861 7.669586 6.301485 31 C 8.921571 9.364605 10.722452 8.981595 7.721615 32 H 1.094993 2.806386 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642584 34 H 2.721696 1.089874 2.897555 4.203640 3.033785 35 H 2.160619 4.172503 3.509743 1.090490 2.738070 36 H 2.170086 4.239837 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722373 38 H 3.227567 2.450111 2.685731 3.766535 3.750309 39 H 3.735349 3.917144 2.133604 3.577871 4.908516 40 H 5.159343 5.044444 3.426075 5.645397 6.479987 41 H 5.604232 5.735564 3.423561 5.339518 6.999165 42 H 4.942068 2.860788 3.752209 6.229835 5.529025 43 H 4.948850 5.364157 7.159071 5.825740 3.494277 44 H 6.457700 4.456991 4.797619 7.243173 7.037810 45 H 6.334159 6.888501 8.583722 6.863461 4.839119 46 H 4.581198 5.216603 6.173974 4.623352 3.728221 47 H 8.291626 8.766172 10.410436 8.612437 6.866411 48 H 7.060603 7.544506 8.550628 6.972553 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634553 6.767539 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402350 4.185101 6.870482 4.129384 4.804879 22 C 6.652450 7.247170 1.368380 8.008088 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911142 7.745839 1.475048 9.258365 9.116997 25 C 4.534505 4.153212 7.384883 5.130991 4.785572 26 C 9.126030 9.106636 2.508039 10.487490 10.473715 27 C 8.099631 7.516347 2.484433 9.395699 8.888628 28 C 10.322064 10.101080 3.778905 11.674919 11.479503 29 C 9.423145 8.687900 3.763852 10.700848 10.047464 30 C 10.454453 9.913560 4.266656 11.771168 11.286217 31 C 11.808458 11.139268 5.704570 13.109713 12.500540 32 H 2.766014 3.846963 4.314984 3.986058 4.811906 33 H 4.123140 4.470985 3.660378 5.449164 5.722577 34 H 2.941983 4.210030 4.681563 4.229803 5.209818 35 H 4.550995 3.774211 4.071745 5.567065 4.933126 36 H 3.380576 2.959063 5.335417 4.155635 3.803337 37 H 4.574045 4.589828 4.289921 5.531752 5.540669 38 H 3.962583 2.851110 4.918155 5.012435 4.165157 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656699 1.082682 3.413417 41 H 3.839240 2.167384 8.869592 3.400585 1.083204 42 H 3.335828 4.693592 7.095695 3.997774 5.204828 43 H 7.568037 8.282261 2.213721 8.915180 9.545096 44 H 5.408746 4.672484 8.125412 5.877654 5.188099 45 H 9.249419 9.498266 2.735433 10.614263 10.840252 46 H 7.331031 6.551323 2.673530 8.582155 7.912585 47 H 11.258042 11.134456 4.655150 12.619848 12.511575 48 H 9.762353 8.771806 4.633909 10.984354 10.096427 21 22 23 24 25 21 C 0.000000 22 C 6.838249 0.000000 23 C 4.756484 8.826325 0.000000 24 C 7.935204 2.536642 9.768462 0.000000 25 C 2.091578 7.702567 5.217709 8.163435 0.000000 26 C 9.018975 3.022462 11.072260 1.401382 9.328803 27 C 8.101162 3.766794 9.714268 1.400870 7.981347 28 C 10.095424 4.404269 12.175057 2.421977 10.203114 29 C 9.282057 4.948107 10.949105 2.422059 8.982900 30 C 10.213361 5.202951 12.118632 2.791746 10.045105 31 C 11.475767 6.616686 13.395647 4.229676 11.164143 32 H 4.769703 4.230428 4.838903 5.697232 5.924832 33 H 3.245652 3.817520 6.102002 4.693283 3.888715 34 H 2.642699 4.445470 5.187963 5.972860 4.134719 35 H 6.321393 4.870232 5.693600 4.863810 6.510945 36 H 5.984399 5.798427 4.302184 6.375504 6.461837 37 H 6.875090 4.677663 5.930525 5.330730 7.535811 38 H 3.770803 5.622403 5.056711 5.623467 3.250875 39 H 4.680244 7.217219 3.372224 7.354256 4.237609 40 H 4.581649 8.524830 2.163075 9.987072 5.829765 41 H 5.641571 9.388890 2.141564 9.781126 5.299658 42 H 1.081186 6.862542 4.882250 8.274480 3.152496 43 H 7.558058 1.079927 9.796980 2.941673 8.488648 44 H 3.135930 8.551837 5.751159 8.775406 1.080509 45 H 9.163394 2.726810 11.317342 2.162018 9.695121 46 H 7.455899 4.031227 8.803508 2.146726 7.219715 47 H 10.969797 5.068016 13.169677 3.406306 11.139808 48 H 9.611330 5.890363 11.100868 3.406729 9.087216 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805465 6.152684 8.075678 7.531705 8.391816 33 H 5.793289 4.972739 6.892867 6.217097 7.073971 34 H 7.003637 6.440637 8.236100 7.761947 8.569116 35 H 6.184225 4.662849 7.124710 5.846227 6.978719 36 H 7.651222 6.349724 8.708947 7.585309 8.679100 37 H 6.461387 5.534600 7.555040 6.775356 7.690675 38 H 6.962325 5.267859 7.825237 6.357887 7.561303 39 H 8.745054 6.945645 9.631569 8.025269 9.311006 40 H 11.157988 10.231112 12.393781 11.563096 12.578302 41 H 11.162391 9.422324 12.094465 10.502108 11.793584 42 H 9.288495 8.601762 10.444545 9.837335 10.692771 43 H 2.915979 4.304283 4.246653 5.302436 5.276820 44 H 9.947495 8.449329 10.720999 9.341947 10.443068 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148382 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399633 3.328941 0.000000 34 H 9.947828 2.561954 1.782522 0.000000 35 H 8.227299 3.061646 4.270112 4.699879 0.000000 36 H 9.963692 2.502274 4.748162 4.521656 1.777465 37 H 9.003273 2.488042 4.909279 4.831445 1.774747 38 H 8.741821 4.038729 2.568322 3.507204 3.450933 39 H 10.467998 4.301452 4.513823 4.670689 3.444668 40 H 13.943341 4.520777 6.127508 4.696193 6.453134 41 H 12.943781 5.786144 6.577151 6.217227 5.484368 42 H 12.001865 4.678404 3.636344 2.534593 6.707238 43 H 6.618868 5.166486 4.632379 5.207308 5.932832 44 H 11.474009 6.864978 4.778354 5.186518 7.124872 45 H 4.587330 6.825710 5.997514 7.007505 6.639643 46 H 4.600625 5.592878 4.469362 5.940866 3.822474 47 H 2.674411 8.950986 7.787437 9.076082 8.139427 48 H 2.673186 8.068169 6.702874 8.301877 6.074589 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964132 4.801385 0.000000 39 H 3.096288 4.633121 2.389498 0.000000 40 H 4.974703 6.200469 5.988232 4.955803 0.000000 41 H 4.460774 6.230384 4.724364 2.501723 4.297704 42 H 6.205026 6.991426 4.582134 5.346072 4.212816 43 H 6.842650 5.654771 6.600743 8.272177 9.365800 44 H 7.148668 8.296918 3.767894 4.598412 6.605091 45 H 7.950907 6.661129 7.482258 9.248846 11.196948 46 H 5.533731 4.945340 4.346717 5.923813 9.469191 47 H 9.689192 8.460548 8.859443 10.691151 13.301593 48 H 7.840843 7.199088 6.450503 8.003914 11.903148 41 42 43 44 45 41 H 0.000000 42 H 6.127690 0.000000 43 H 10.431287 7.513841 0.000000 44 H 5.502435 4.168940 9.341230 0.000000 45 H 11.600559 9.311179 2.266879 10.393119 0.000000 46 H 8.400477 8.023826 4.774194 7.656072 4.295454 47 H 13.147584 11.272134 4.702549 11.668198 2.461195 48 H 10.446475 10.257087 6.322322 9.331780 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6300129946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2773. 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 3.55D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2631 2174. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000722 -0.000003038 -0.000001963 2 9 0.000000565 -0.000002433 -0.000000079 3 9 -0.000000283 0.000001278 0.000000673 4 8 -0.000000287 0.000001419 0.000000672 5 7 0.000000092 -0.000001148 0.000003078 6 7 0.000000177 -0.000000068 -0.000001501 7 7 -0.000000155 0.000000495 0.000004069 8 7 0.000000078 -0.000001114 0.000005493 9 7 -0.000000562 0.000002747 -0.000001110 10 6 -0.000000020 0.000000022 0.000000238 11 6 0.000000233 -0.000000398 -0.000001563 12 6 0.000000227 -0.000001508 0.000001493 13 6 -0.000000021 0.000000365 0.000000404 14 6 -0.000000043 0.000001030 -0.000002723 15 6 0.000000298 -0.000001230 -0.000001665 16 6 0.000000123 -0.000000882 0.000000214 17 6 -0.000000515 0.000001916 0.000000583 18 6 0.000000502 -0.000001067 -0.000001734 19 6 0.000000046 -0.000000617 0.000000214 20 6 -0.000000535 0.000002255 0.000000811 21 6 -0.000000033 -0.000002035 0.000003857 22 6 0.000000690 -0.000002847 -0.000002077 23 6 -0.000000206 0.000000999 0.000000550 24 6 0.000000137 -0.000000303 -0.000001591 25 6 -0.000000464 -0.000000214 0.000005056 26 6 0.000000167 -0.000001094 -0.000002085 27 6 -0.000000215 0.000001227 -0.000000939 28 6 0.000000134 -0.000000398 -0.000001671 29 6 -0.000000588 0.000002081 -0.000001103 30 6 -0.000000267 0.000001273 -0.000001336 31 6 -0.000000026 0.000002154 -0.000001438 32 1 0.000000368 -0.000001427 -0.000001873 33 1 0.000000206 -0.000001436 0.000001575 34 1 0.000000468 -0.000002605 0.000001078 35 1 -0.000000271 0.000002002 -0.000002406 36 1 -0.000000154 0.000001471 -0.000002689 37 1 0.000000109 0.000000661 -0.000004023 38 1 -0.000000444 0.000001536 0.000001894 39 1 -0.000000667 0.000002913 0.000000843 40 1 0.000000335 -0.000001602 0.000000108 41 1 -0.000000771 0.000003486 0.000001044 42 1 0.000000436 -0.000003157 0.000003475 43 1 0.000000894 -0.000003756 -0.000002060 44 1 -0.000000602 0.000001044 0.000006257 45 1 0.000000678 -0.000002323 -0.000002450 46 1 -0.000000315 0.000001924 -0.000000796 47 1 0.000000394 -0.000000944 -0.000002197 48 1 -0.000000634 0.000003346 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000069 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 4.14D-11 DEPred=-3.65D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.16291265D-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: 0.17095 0.82905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R10 2.44979 0.00000 -0.00000 0.00000 -0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 0.00000 2.60908 R12 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 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0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 -0.00000 0.00000 3.14004 D98 -0.00068 0.00000 0.00000 -0.00000 0.00000 -0.00068 D99 -0.00208 0.00000 0.00000 -0.00000 0.00000 -0.00208 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D101 -3.13350 0.00000 -0.00000 0.00000 -0.00000 -3.13350 D102 0.02103 -0.00000 -0.00000 0.00000 -0.00000 0.02102 D103 0.00803 0.00000 -0.00000 0.00000 -0.00000 0.00803 D104 -3.12063 -0.00000 -0.00000 -0.00000 -0.00000 -3.12063 D105 3.13521 0.00000 0.00000 -0.00000 0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 -0.00000 0.00000 -0.00350 D107 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D108 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D109 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D110 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12441 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00096 0.00000 -0.00000 0.00000 0.00000 -0.00096 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D120 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D121 0.00264 0.00000 -0.00000 0.00000 -0.00000 0.00264 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D124 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.348872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550194 2.613112 2 9 0 -3.555645 -0.925068 1.740154 3 9 0 -6.938559 -0.986907 -1.491891 4 8 0 -0.783423 0.307293 -1.221389 5 7 0 -2.204372 2.004699 0.784792 6 7 0 1.569348 -1.036719 0.238608 7 7 0 -1.995114 2.742744 -0.324926 8 7 0 -3.830446 3.466167 0.764853 9 7 0 8.697235 0.779531 -1.731521 10 6 0 -1.506738 -0.179285 -0.116395 11 6 0 -0.867489 -1.537574 0.291265 12 6 0 -1.388233 0.834174 1.047356 13 6 0 -2.976244 -0.397450 -0.489807 14 6 0 -0.783589 -2.491024 -0.903355 15 6 0 0.498885 -1.349162 0.899720 16 6 0 -3.934664 -0.764750 0.452942 17 6 0 -3.420147 -0.237128 -1.803064 18 6 0 2.669328 -0.932455 1.066501 19 6 0 -5.270032 -0.968951 0.152478 20 6 0 -4.751847 -0.432985 -2.158337 21 6 0 -3.307324 2.438461 1.413070 22 6 0 2.416523 -1.173421 2.389562 23 6 0 -5.651657 -0.795633 -1.169336 24 6 0 3.974138 -0.574150 0.479258 25 6 0 -2.994035 3.608054 -0.292392 26 6 0 5.158281 -0.666242 1.223028 27 6 0 4.034635 -0.132327 -0.848737 28 6 0 6.375591 -0.316936 0.660459 29 6 0 5.247484 0.217989 -1.422709 30 6 0 6.421315 0.127343 -0.666638 31 6 0 7.682006 0.488586 -1.256390 32 1 0 -1.519266 -1.969130 1.058047 33 1 0 -0.343986 1.144551 1.132562 34 1 0 -1.719509 0.407363 1.993884 35 1 0 -0.125529 -2.073258 -1.665981 36 1 0 -1.773740 -2.651102 -1.336014 37 1 0 -0.383464 -3.455166 -0.582686 38 1 0 -1.026872 1.242034 -1.341390 39 1 0 -2.694940 0.040115 -2.559027 40 1 0 -5.980308 -1.249810 0.919827 41 1 0 -5.093302 -0.309547 -3.178878 42 1 0 -3.675458 1.985354 2.323088 43 1 0 3.095860 -1.143115 3.228504 44 1 0 -3.115525 4.364844 -1.053976 45 1 0 5.135493 -1.024471 2.246399 46 1 0 3.117849 -0.065196 -1.422365 47 1 0 7.289731 -0.391406 1.238447 48 1 0 5.291195 0.562076 -2.449932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445422 0.000000 3 F 8.741159 4.679107 0.000000 4 O 4.531021 4.239654 6.295540 0.000000 5 N 4.975603 3.364846 6.045289 2.987482 0.000000 6 N 2.561240 5.341597 8.682257 3.077903 4.877448 7 N 5.885739 4.489171 6.301567 2.864134 1.349064 8 N 7.045231 4.506625 5.880742 4.817467 2.186414 9 N 9.345177 12.848784 15.737083 9.506110 11.255128 10 C 3.802549 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569848 2.876209 6.369477 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826784 14 C 3.953189 4.138194 6.363364 2.816332 5.007993 15 C 1.744521 4.162380 7.820909 2.981152 4.309199 16 C 5.225503 1.351396 3.585403 3.725988 3.282360 17 C 6.219729 3.611926 3.610847 2.754460 3.633304 18 C 2.534987 6.261322 9.942828 4.323529 5.697296 19 C 6.536948 2.337041 2.342702 4.862712 4.317487 20 C 7.373947 4.107466 2.352166 4.144186 4.592815 21 C 5.820451 3.388506 5.775622 4.225201 1.341412 22 C 1.715252 6.012504 10.130055 5.046894 5.833387 23 C 7.480780 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642685 11.096970 5.128696 6.702074 25 C 7.009170 4.999584 6.173470 4.079812 2.086778 26 C 4.698378 8.733094 12.401901 6.498215 7.844402 27 C 4.972929 8.058732 11.025196 4.852404 6.794152 28 C 6.073655 10.008247 13.503631 7.428493 8.889388 29 C 6.290337 9.423660 12.245661 6.034928 7.974682 30 C 6.755901 10.316974 13.431635 7.228304 8.946149 31 C 8.189583 11.715907 14.696716 8.467442 10.208108 32 H 2.789340 2.387923 6.069241 3.304451 4.041702 33 H 3.266253 3.868752 7.410753 2.536768 2.078902 34 H 3.217814 2.282794 6.429082 3.350262 2.061184 35 H 4.400585 4.968480 6.901293 2.509484 5.192072 36 H 4.818519 3.951859 5.428554 3.121854 5.134175 37 H 3.891703 4.675437 7.063160 3.837187 5.915727 38 H 5.159552 4.537284 6.319721 0.973349 2.547316 39 H 6.419036 4.489471 4.494647 2.348309 3.909140 40 H 6.954454 2.580191 2.608400 5.832409 4.986759 41 H 8.326223 5.190388 2.590311 4.773605 5.423314 42 H 5.678134 2.970643 5.834058 4.872687 2.128573 43 H 2.451377 6.819476 11.090361 6.078986 6.631208 44 H 7.964965 5.998669 6.591555 4.682995 3.127547 45 H 4.424012 8.706437 12.639579 6.988041 8.073771 46 H 4.904938 7.434812 10.098798 3.924164 6.122258 47 H 6.774502 10.870082 14.500124 8.468459 9.802301 48 H 7.116494 9.901262 12.364629 6.202839 8.290242 6 7 8 9 10 6 N 0.000000 7 N 5.225639 0.000000 8 N 7.050581 2.253753 0.000000 9 N 7.614916 10.961708 13.053455 0.000000 10 C 3.213023 2.969891 4.411977 10.375404 0.000000 11 C 2.488333 4.469044 5.834451 10.047119 1.555562 12 C 3.591879 2.427778 3.601611 10.461444 1.547727 13 C 4.647758 3.294028 4.151069 11.798188 1.531822 14 C 2.992556 5.403212 6.895968 10.063221 2.546839 15 C 1.296372 4.946058 6.476782 8.869482 2.534487 16 C 5.514894 4.082824 4.243679 12.912071 2.561590 17 C 5.450030 3.618736 4.525145 12.160167 2.551339 18 C 1.380664 6.099195 7.854039 6.862616 4.405227 19 C 6.840257 4.972895 4.702944 14.201802 3.854640 20 C 6.787293 4.587617 4.959578 13.510373 3.842477 21 C 6.102308 2.198889 1.322884 12.519982 3.526183 22 C 2.315815 6.493638 7.949219 7.761746 4.760262 23 C 7.360933 5.157853 5.022035 14.446034 4.320756 24 C 2.460670 6.876079 8.793023 5.387731 5.527270 25 C 6.533019 1.321992 1.355537 12.114349 4.072710 26 C 3.739890 8.073934 9.903734 4.831544 6.815692 27 C 2.842162 6.700619 8.798428 4.832249 5.589753 28 C 4.878117 8.966679 10.885126 3.509109 7.921714 29 C 4.226459 7.748210 9.886603 3.508771 6.890849 30 C 5.071104 8.820055 10.876375 2.595985 7.953037 31 C 6.475041 9.979755 12.061839 1.158054 9.283245 32 H 3.328725 4.933640 5.913541 10.941377 2.140798 33 H 3.036105 2.721161 4.204821 9.491042 2.159728 34 H 3.997868 3.302551 3.914442 11.069133 2.200615 35 H 2.752177 5.337383 7.093701 9.272749 2.809998 36 H 4.032605 5.492257 6.787096 11.025742 2.769231 37 H 3.215102 6.409208 7.848719 10.085216 3.494362 38 H 3.798613 2.054951 4.152476 9.742914 1.936758 39 H 5.212531 3.575636 4.906668 11.446098 2.725144 40 H 7.583322 5.776823 5.185207 15.052513 4.715148 41 H 7.523223 5.201950 5.603912 13.908984 4.717967 42 H 6.402028 3.226326 2.155210 13.075833 3.916643 43 H 3.358726 7.324260 8.676911 7.724883 5.770721 44 H 7.266064 2.101914 2.151016 12.363448 4.910841 45 H 4.092526 8.464584 10.136512 5.635981 7.100448 46 H 2.469927 5.935595 8.095261 5.651433 4.806805 47 H 5.842850 9.923476 11.779792 3.488965 8.902721 48 H 4.861742 7.896915 10.098164 3.487766 7.225434 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059707 0.000000 15 C 1.507547 2.889631 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840422 4.494164 17 C 3.548722 3.660773 1.395492 3.583428 4.888811 18 C 3.670999 4.425510 5.880544 4.269907 2.216366 19 C 4.441281 4.372692 2.449614 4.853829 5.829523 20 C 4.723230 4.816230 2.436807 4.643014 6.145021 21 C 4.797925 2.527923 3.431172 6.002906 5.394149 22 C 3.914102 4.506453 6.162371 4.777038 2.434717 23 C 5.056886 5.074129 2.788933 5.161704 6.512800 24 C 4.940130 5.573251 7.019837 5.312437 3.585361 25 C 5.598244 3.473894 4.010406 6.515988 6.180261 26 C 6.159327 6.718553 8.317244 6.569411 4.720262 27 C 5.225433 5.825529 7.025065 5.364860 4.127871 28 C 7.354487 7.858225 9.422654 7.643692 5.971466 29 C 6.588825 7.107296 8.299324 6.631917 5.513513 30 C 7.537652 8.026607 9.413861 7.669584 6.301485 31 C 8.921571 9.364609 10.722453 8.981593 7.721615 32 H 1.094993 2.806385 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642584 34 H 2.721696 1.089874 2.897555 4.203640 3.033785 35 H 2.160619 4.172503 3.509742 1.090490 2.738070 36 H 2.170086 4.239837 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722373 38 H 3.227567 2.450111 2.685732 3.766535 3.750308 39 H 3.735350 3.917144 2.133605 3.577873 4.908517 40 H 5.159343 5.044444 3.426075 5.645396 6.479987 41 H 5.604233 5.735563 3.423560 5.339520 6.999165 42 H 4.942066 2.860788 3.752204 6.229831 5.529025 43 H 4.948850 5.364156 7.159071 5.825740 3.494277 44 H 6.457699 4.456991 4.797617 7.243172 7.037809 45 H 6.334163 6.888487 8.583719 6.863473 4.839121 46 H 4.581194 5.216623 6.173979 4.623335 3.728219 47 H 8.291628 8.766163 10.410434 8.612445 6.866412 48 H 7.060600 7.544522 8.550633 6.972540 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634553 6.767539 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106965 2.428094 0.000000 21 C 3.402346 4.185095 6.870484 4.129379 4.804872 22 C 6.652449 7.247170 1.368381 8.008088 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911142 7.745839 1.475048 9.258365 9.116998 25 C 4.534504 4.153207 7.384883 5.130989 4.785568 26 C 9.126028 9.106635 2.508039 10.487489 10.473714 27 C 8.099634 7.516349 2.484433 9.395701 8.888629 28 C 10.322062 10.101079 3.778905 11.674918 11.479502 29 C 9.423147 8.687902 3.763852 10.700850 10.047465 30 C 10.454454 9.913560 4.266656 11.771168 11.286217 31 C 11.808458 11.139269 5.704570 13.109714 12.500540 32 H 2.766013 3.846964 4.314984 3.986058 4.811907 33 H 4.123140 4.470984 3.660379 5.449164 5.722576 34 H 2.941983 4.210030 4.681564 4.229803 5.209818 35 H 4.550993 3.774211 4.071746 5.567063 4.933126 36 H 3.380574 2.959064 5.335417 4.155634 3.803338 37 H 4.574045 4.589829 4.289921 5.531751 5.540670 38 H 3.962584 2.851111 4.918154 5.012435 4.165158 39 H 3.355098 1.083637 6.547191 3.873186 2.148312 40 H 2.153584 3.872220 8.656699 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335822 4.693586 7.095697 3.997766 5.204820 43 H 7.568037 8.282260 2.213722 8.915179 9.545096 44 H 5.408746 4.672481 8.125412 5.877653 5.188095 45 H 9.249416 9.498264 2.735433 10.614261 10.840251 46 H 7.331036 6.551326 2.673530 8.582158 7.912587 47 H 11.258039 11.134454 4.655150 12.619847 12.511574 48 H 9.762357 8.771809 4.633909 10.984356 10.096428 21 22 23 24 25 21 C 0.000000 22 C 6.838249 0.000000 23 C 4.756478 8.826325 0.000000 24 C 7.935207 2.536642 9.768462 0.000000 25 C 2.091578 7.702566 5.217705 8.163437 0.000000 26 C 9.018967 3.022461 11.072259 1.401382 9.328793 27 C 8.101178 3.766796 9.714269 1.400870 7.981364 28 C 10.095419 4.404269 12.175057 2.421977 10.203106 29 C 9.282073 4.948108 10.949106 2.422059 8.982918 30 C 10.213367 5.202952 12.118632 2.791746 10.045110 31 C 11.475774 6.616687 13.395647 4.229677 11.164149 32 H 4.769701 4.230428 4.838904 5.697232 5.924830 33 H 3.245653 3.817519 6.102002 4.693285 3.888715 34 H 2.642699 4.445469 5.187962 5.972861 4.134719 35 H 6.321391 4.870232 5.693599 4.863810 6.510943 36 H 5.984396 5.798427 4.302184 6.375503 6.461835 37 H 6.875087 4.677664 5.930526 5.330729 7.535810 38 H 3.770802 5.622401 5.056712 5.623467 3.250874 39 H 4.680238 7.217219 3.372224 7.354256 4.237604 40 H 4.581645 8.524830 2.163075 9.987072 5.829764 41 H 5.641564 9.388890 2.141564 9.781126 5.299653 42 H 1.081186 6.862543 4.882242 8.274484 3.152496 43 H 7.558059 1.079927 9.796979 2.941674 8.488648 44 H 3.135929 8.551835 5.751156 8.775408 1.080509 45 H 9.163378 2.726808 11.317341 2.162018 9.695100 46 H 7.455926 4.031229 8.803510 2.146726 7.219746 47 H 10.969786 5.068015 13.169675 3.406306 11.139793 48 H 9.611354 5.890365 11.100870 3.406729 9.087244 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805467 6.152682 8.075679 7.531703 8.391816 33 H 5.793280 4.972754 6.892861 6.217111 7.073975 34 H 7.003631 6.440647 8.236096 7.761956 8.569119 35 H 6.184231 4.662840 7.124714 5.846218 6.978718 36 H 7.651228 6.349716 8.708951 7.585301 8.679098 37 H 6.461396 5.534586 7.555046 6.775344 7.690672 38 H 6.962318 5.267868 7.825231 6.357895 7.561304 39 H 8.745053 6.945647 9.631568 8.025270 9.311007 40 H 11.157986 10.231114 12.393780 11.563098 12.578302 41 H 11.162390 9.422325 12.094464 10.502109 11.793584 42 H 9.288490 8.601778 10.444542 9.837351 10.692778 43 H 2.915977 4.304287 4.246653 5.302440 5.276822 44 H 9.947484 8.449347 10.720991 9.341965 10.443073 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399638 3.328940 0.000000 34 H 9.947832 2.561954 1.782522 0.000000 35 H 8.227297 3.061646 4.270112 4.699879 0.000000 36 H 9.963690 2.502273 4.748162 4.521656 1.777465 37 H 9.003269 2.488042 4.909279 4.831444 1.774747 38 H 8.741822 4.038729 2.568321 3.507204 3.450934 39 H 10.467998 4.301453 4.513822 4.670689 3.444669 40 H 13.943341 4.520777 6.127508 4.696193 6.453132 41 H 12.943781 5.786145 6.577151 6.217226 5.484369 42 H 12.001873 4.678401 3.636346 2.534594 6.707235 43 H 6.618871 5.166486 4.632378 5.207307 5.932832 44 H 11.474015 6.864977 4.778354 5.186518 7.124871 45 H 4.587330 6.825714 5.997497 7.007493 6.639655 46 H 4.600625 5.592874 4.469389 5.940884 3.822455 47 H 2.674411 8.950988 7.787426 9.076074 8.139436 48 H 2.673186 8.068166 6.702895 8.301892 6.074575 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964134 4.801385 0.000000 39 H 3.096291 4.633123 2.389498 0.000000 40 H 4.974702 6.200468 5.988233 4.955803 0.000000 41 H 4.460776 6.230386 4.724364 2.501723 4.297704 42 H 6.205021 6.991423 4.582132 5.346066 4.212810 43 H 6.842650 5.654771 6.600742 8.272177 9.365800 44 H 7.148667 8.296916 3.767893 4.598408 6.605091 45 H 7.950919 6.661147 7.482247 9.248845 11.196946 46 H 5.533715 4.945315 4.346736 5.923817 9.469194 47 H 9.689199 8.460559 8.859434 10.691149 13.301591 48 H 7.840831 7.199069 6.450517 8.003917 11.903150 41 42 43 44 45 41 H 0.000000 42 H 6.127682 0.000000 43 H 10.431287 7.513843 0.000000 44 H 5.502430 4.168940 9.341229 0.000000 45 H 11.600559 9.311164 2.266872 10.393098 0.000000 46 H 8.400478 8.023851 4.774198 7.656103 4.295454 47 H 13.147584 11.272125 4.702546 11.668182 2.461195 48 H 10.446476 10.257110 6.322326 9.331810 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301242063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 820 243. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000770 -0.000003149 -0.000001978 2 9 0.000000523 -0.000002418 -0.000000110 3 9 -0.000000305 0.000001277 0.000000666 4 8 -0.000000321 0.000001422 0.000000676 5 7 0.000000067 -0.000001146 0.000003093 6 7 0.000000154 -0.000000154 -0.000001546 7 7 -0.000000318 0.000000205 0.000003971 8 7 -0.000000062 -0.000001221 0.000005322 9 7 -0.000000513 0.000002752 -0.000001147 10 6 -0.000000032 0.000000012 0.000000267 11 6 0.000000197 -0.000000428 -0.000001559 12 6 0.000000197 -0.000001413 0.000001483 13 6 -0.000000091 0.000000348 0.000000386 14 6 -0.000000045 0.000001022 -0.000002734 15 6 0.000000324 -0.000001117 -0.000001664 16 6 0.000000171 -0.000000869 0.000000163 17 6 -0.000000446 0.000001916 0.000000679 18 6 0.000000362 -0.000001135 -0.000001705 19 6 0.000000103 -0.000000605 0.000000262 20 6 -0.000000518 0.000002257 0.000000780 21 6 0.000000181 -0.000002002 0.000003925 22 6 0.000000692 -0.000002764 -0.000001982 23 6 -0.000000241 0.000000986 0.000000569 24 6 0.000000133 -0.000000314 -0.000001607 25 6 -0.000000336 0.000000099 0.000005271 26 6 0.000000355 -0.000001124 -0.000002034 27 6 -0.000000194 0.000001320 -0.000001080 28 6 0.000000189 -0.000000358 -0.000001903 29 6 -0.000000401 0.000002116 -0.000000968 30 6 -0.000000202 0.000001272 -0.000001355 31 6 -0.000000323 0.000002097 -0.000001274 32 1 0.000000406 -0.000001428 -0.000001902 33 1 0.000000199 -0.000001435 0.000001587 34 1 0.000000476 -0.000002594 0.000001051 35 1 -0.000000269 0.000002004 -0.000002399 36 1 -0.000000146 0.000001477 -0.000002684 37 1 0.000000109 0.000000660 -0.000004020 38 1 -0.000000441 0.000001534 0.000001887 39 1 -0.000000660 0.000002902 0.000000838 40 1 0.000000326 -0.000001596 0.000000103 41 1 -0.000000785 0.000003478 0.000001026 42 1 0.000000438 -0.000003138 0.000003478 43 1 0.000000903 -0.000003737 -0.000002073 44 1 -0.000000604 0.000001032 0.000006236 45 1 0.000000651 -0.000002387 -0.000002446 46 1 -0.000000354 0.000001957 -0.000000769 47 1 0.000000344 -0.000000991 -0.000002224 48 1 -0.000000667 0.000003378 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000011 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 1.77D-11 DEPred=-2.35D-11 R=-7.55D-01 Trust test=-7.55D-01 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.71952959D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 0.00000 0.00000 0.00000 2.53304 R5 2.65972 0.00000 0.00000 0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 0.00000 -0.00000 -0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 0.00000 -0.00000 -0.00000 2.60908 R12 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 0.00000 0.00000 0.00000 2.18841 R16 2.93959 -0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 -0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 0.00000 0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 -0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A5 2.26350 0.00000 0.00000 0.00000 0.00000 2.26350 A6 1.95010 -0.00000 0.00000 -0.00000 -0.00000 1.95010 A7 1.79327 0.00000 0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94108 -0.00000 0.00000 0.00000 0.00000 1.94108 A16 1.94884 0.00000 0.00000 0.00000 0.00000 1.94884 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 -0.00000 -0.00000 1.91095 A20 1.88191 -0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A24 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A25 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A30 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 -0.00000 1.91861 A33 1.90302 -0.00000 0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A41 2.15989 0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06351 0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A45 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A46 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 0.00000 -0.00000 -0.00000 2.20326 A48 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A54 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A55 2.13965 0.00000 0.00000 0.00000 0.00000 2.13965 A56 2.21850 -0.00000 0.00000 -0.00000 -0.00000 2.21850 A57 1.92124 0.00000 0.00000 -0.00000 -0.00000 1.92124 A58 2.10960 -0.00000 0.00000 0.00000 0.00000 2.10960 A59 2.25230 0.00000 0.00000 -0.00000 -0.00000 2.25230 A60 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 A61 2.08189 -0.00000 0.00000 0.00000 0.00000 2.08189 A62 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A63 2.11788 -0.00000 0.00000 -0.00000 -0.00000 2.11788 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A66 2.00085 0.00000 0.00000 -0.00000 -0.00000 2.00085 A67 2.12476 0.00000 0.00000 -0.00000 -0.00000 2.12476 A68 2.15756 -0.00000 0.00000 0.00000 0.00000 2.15756 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A71 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A72 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A73 2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 A74 2.10043 -0.00000 0.00000 0.00000 0.00000 2.10043 A75 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A76 2.10246 -0.00000 0.00000 0.00000 0.00000 2.10246 A77 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A78 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A79 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A80 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A81 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A84 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13846 -0.00000 0.00000 0.00000 0.00000 -3.13846 D3 -0.00612 0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12663 0.00000 0.00000 -0.00000 -0.00000 3.12663 D5 -2.90048 -0.00000 0.00000 -0.00000 -0.00000 -2.90048 D6 -0.82161 -0.00000 0.00000 -0.00000 -0.00000 -0.82161 D7 1.30043 0.00000 0.00000 -0.00000 -0.00000 1.30043 D8 3.02896 0.00000 0.00000 0.00000 0.00000 3.02897 D9 0.01399 0.00000 0.00000 0.00000 0.00000 0.01399 D10 -1.01983 0.00000 0.00000 0.00000 0.00000 -1.01983 D11 1.05757 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0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 0.00000 0.00000 -0.00000 -0.00000 3.12441 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00264 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.108312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550198 2.613112 2 9 0 -3.555644 -0.925063 1.740156 3 9 0 -6.938561 -0.986907 -1.491885 4 8 0 -0.783424 0.307288 -1.221394 5 7 0 -2.204368 2.004699 0.784786 6 7 0 1.569347 -1.036720 0.238608 7 7 0 -1.995113 2.742740 -0.324935 8 7 0 -3.830437 3.466174 0.764851 9 7 0 8.697233 0.779541 -1.731516 10 6 0 -1.506738 -0.179287 -0.116398 11 6 0 -0.867490 -1.537576 0.291264 12 6 0 -1.388230 0.834174 1.047352 13 6 0 -2.976244 -0.397452 -0.489807 14 6 0 -0.783590 -2.491028 -0.903355 15 6 0 0.498884 -1.349165 0.899719 16 6 0 -3.934664 -0.764748 0.452944 17 6 0 -3.420149 -0.237134 -1.803064 18 6 0 2.669326 -0.932456 1.066501 19 6 0 -5.270033 -0.968949 0.152482 20 6 0 -4.751850 -0.432990 -2.158335 21 6 0 -3.307315 2.438467 1.413069 22 6 0 2.416521 -1.173424 2.389562 23 6 0 -5.651659 -0.795634 -1.169332 24 6 0 3.974136 -0.574149 0.479259 25 6 0 -2.994031 3.608055 -0.292398 26 6 0 5.158281 -0.666253 1.223025 27 6 0 4.034632 -0.132313 -0.848732 28 6 0 6.375591 -0.316945 0.660458 29 6 0 5.247481 0.218005 -1.422702 30 6 0 6.421313 0.127348 -0.666635 31 6 0 7.682004 0.488594 -1.256385 32 1 0 -1.519268 -1.969131 1.058047 33 1 0 -0.343983 1.144549 1.132555 34 1 0 -1.719506 0.407365 1.993880 35 1 0 -0.125529 -2.073264 -1.665981 36 1 0 -1.773741 -2.651106 -1.336014 37 1 0 -0.383466 -3.455170 -0.582684 38 1 0 -1.026873 1.242029 -1.341397 39 1 0 -2.694942 0.040106 -2.559029 40 1 0 -5.980308 -1.249805 0.919833 41 1 0 -5.093306 -0.309554 -3.178876 42 1 0 -3.675446 1.985364 2.323091 43 1 0 3.095859 -1.143117 3.228504 44 1 0 -3.115522 4.364842 -1.053984 45 1 0 5.135493 -1.024494 2.246392 46 1 0 3.117845 -0.065174 -1.422357 47 1 0 7.289732 -0.391424 1.238443 48 1 0 5.291190 0.562103 -2.449922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531023 4.239654 6.295540 0.000000 5 N 4.975605 3.364845 6.045290 2.987482 0.000000 6 N 2.561240 5.341596 8.682257 3.077904 4.877445 7 N 5.885742 4.489169 6.301565 2.864133 1.349064 8 N 7.045231 4.506627 5.880751 4.817470 2.186414 9 N 9.345177 12.848781 15.737085 9.506109 11.255119 10 C 3.802550 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569850 2.876208 6.369477 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953188 4.138197 6.363365 2.816331 5.007993 15 C 1.744521 4.162379 7.820908 2.981153 4.309198 16 C 5.225502 1.351396 3.585403 3.725988 3.282360 17 C 6.219729 3.611926 3.610847 2.754460 3.633306 18 C 2.534987 6.261319 9.942827 4.323531 5.697293 19 C 6.536947 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144185 4.592816 21 C 5.820451 3.388508 5.775629 4.225203 1.341412 22 C 1.715252 6.012501 10.130054 5.046896 5.833386 23 C 7.480779 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642682 11.096970 5.128697 6.702068 25 C 7.009172 4.999584 6.173473 4.079813 2.086778 26 C 4.698378 8.733092 12.401901 6.498217 7.844402 27 C 4.972929 8.058727 11.025197 4.852401 6.794139 28 C 6.073655 10.008245 13.503632 7.428494 8.889386 29 C 6.290336 9.423656 12.245662 6.034925 7.974669 30 C 6.755900 10.316971 13.431636 7.228304 8.946141 31 C 8.189583 11.715904 14.696717 8.467442 10.208100 32 H 2.789339 2.387924 6.069239 3.304451 4.041703 33 H 3.266256 3.868752 7.410753 2.536768 2.078902 34 H 3.217815 2.282793 6.429082 3.350262 2.061184 35 H 4.400584 4.968482 6.901296 2.509484 5.192072 36 H 4.818519 3.951863 5.428556 3.121852 5.134175 37 H 3.891701 4.675439 7.063161 3.837187 5.915727 38 H 5.159555 4.537283 6.319721 0.973349 2.547315 39 H 6.419036 4.489471 4.494647 2.348309 3.909142 40 H 6.954452 2.580191 2.608400 5.832409 4.986759 41 H 8.326222 5.190388 2.590311 4.773605 5.423315 42 H 5.678132 2.970649 5.834069 4.872689 2.128573 43 H 2.451378 6.819473 11.090359 6.078989 6.631207 44 H 7.964967 5.998668 6.591556 4.682996 3.127547 45 H 4.424012 8.706436 12.639578 6.988045 8.073777 46 H 4.904937 7.434806 10.098798 3.924158 6.122238 47 H 6.774502 10.870081 14.500125 8.468462 9.802303 48 H 7.116493 9.901257 12.364631 6.202834 8.290224 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050578 2.253753 0.000000 9 N 7.614917 10.961701 13.053442 0.000000 10 C 3.213022 2.969890 4.411980 10.375402 0.000000 11 C 2.488334 4.469043 5.834454 10.047119 1.555562 12 C 3.591876 2.427778 3.601611 10.461437 1.547727 13 C 4.647757 3.294026 4.151074 11.798187 1.531823 14 C 2.992558 5.403211 6.895972 10.063224 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534487 16 C 5.514893 4.082822 4.243684 12.912069 2.561590 17 C 5.450030 3.618735 4.525153 12.160168 2.551339 18 C 1.380664 6.099194 7.854035 6.862616 4.405227 19 C 6.840257 4.972892 4.702951 14.201802 3.854640 20 C 6.787293 4.587616 4.959587 13.510375 3.842477 21 C 6.102304 2.198889 1.322884 12.519969 3.526186 22 C 2.315815 6.493640 7.949216 7.761745 4.760263 23 C 7.360934 5.157851 5.022044 14.446035 4.320756 24 C 2.460670 6.876076 8.793016 5.387731 5.527269 25 C 6.533017 1.321992 1.355537 12.114338 4.072711 26 C 3.739890 8.073938 9.903733 4.831544 6.815692 27 C 2.842163 6.700606 8.798413 4.832249 5.589750 28 C 4.878116 8.966681 10.885122 3.509109 7.921714 29 C 4.226460 7.748197 9.886586 3.508771 6.890845 30 C 5.071104 8.820049 10.876364 2.595985 7.953035 31 C 6.475042 9.979748 12.061827 1.158054 9.283243 32 H 3.328725 4.933640 5.913544 10.941377 2.140798 33 H 3.036100 2.721163 4.204820 9.491033 2.159728 34 H 3.997864 3.302551 3.914442 11.069125 2.200615 35 H 2.752178 5.337382 7.093705 9.272752 2.809998 36 H 4.032606 5.492255 6.787101 11.025745 2.769231 37 H 3.215104 6.409206 7.848723 10.085221 3.494362 38 H 3.798614 2.054950 4.152478 9.742911 1.936758 39 H 5.212532 3.575635 4.906675 11.446100 2.725144 40 H 7.583321 5.776820 5.185212 15.052512 4.715148 41 H 7.523224 5.201949 5.603922 13.908987 4.717967 42 H 6.402024 3.226326 2.155210 13.075818 3.916646 43 H 3.358726 7.324262 8.676907 7.724882 5.770722 44 H 7.266062 2.101914 2.151016 12.363438 4.910842 45 H 4.092524 8.464593 10.136516 5.635981 7.100450 46 H 2.469929 5.935575 8.095240 5.651433 4.806798 47 H 5.842849 9.923481 11.779792 3.488965 8.902722 48 H 4.861743 7.896896 10.098142 3.487766 7.225429 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059708 0.000000 15 C 1.507547 2.889630 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840424 4.494164 17 C 3.548722 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425507 5.880544 4.269907 2.216366 19 C 4.441281 4.372692 2.449614 4.853831 5.829522 20 C 4.723229 4.816230 2.436807 4.643014 6.145021 21 C 4.797928 2.527923 3.431177 6.002910 5.394148 22 C 3.914102 4.506452 6.162371 4.777038 2.434717 23 C 5.056886 5.074129 2.788933 5.161705 6.512800 24 C 4.940130 5.573246 7.019836 5.312438 3.585361 25 C 5.598245 3.473894 4.010408 6.515990 6.180261 26 C 6.159326 6.718553 8.317244 6.569408 4.720262 27 C 5.225434 5.825518 7.025064 5.364866 4.127872 28 C 7.354486 7.858223 9.422654 7.643691 5.971465 29 C 6.588826 7.107285 8.299322 6.631923 5.513514 30 C 7.537652 8.026601 9.413861 7.669587 6.301485 31 C 8.921571 9.364602 10.722452 8.981595 7.721615 32 H 1.094993 2.806386 2.643635 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189940 2.642583 34 H 2.721696 1.089874 2.897555 4.203640 3.033783 35 H 2.160619 4.172503 3.509745 1.090490 2.738070 36 H 2.170086 4.239838 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750309 39 H 3.735349 3.917144 2.133605 3.577871 4.908517 40 H 5.159343 5.044444 3.426075 5.645399 6.479986 41 H 5.604232 5.735564 3.423560 5.339520 6.999165 42 H 4.942069 2.860788 3.752211 6.229837 5.529024 43 H 4.948850 5.364155 7.159070 5.825740 3.494277 44 H 6.457699 4.456991 4.797618 7.243173 7.037809 45 H 6.334161 6.888491 8.583720 6.863467 4.839120 46 H 4.581196 5.216608 6.173976 4.623346 3.728220 47 H 8.291627 8.766164 10.410434 8.612442 6.866411 48 H 7.060602 7.544508 8.550630 6.972549 6.151361 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634551 6.767539 0.000000 19 C 1.383902 2.789585 7.991882 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402351 4.185102 6.870479 4.129385 4.804880 22 C 6.652448 7.247170 1.368380 8.008086 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911141 7.745839 1.475048 9.258364 9.116998 25 C 4.534505 4.153211 7.384880 5.130991 4.785572 26 C 9.126028 9.106636 2.508039 10.487488 10.473715 27 C 8.099631 7.516349 2.484433 9.395700 8.888630 28 C 10.322061 10.101081 3.778905 11.674917 11.479503 29 C 9.423145 8.687902 3.763852 10.700849 10.047466 30 C 10.454452 9.913561 4.266656 11.771167 11.286218 31 C 11.808457 11.139270 5.704570 13.109713 12.500542 32 H 2.766013 3.846963 4.314984 3.986057 4.811905 33 H 4.123140 4.470985 3.660375 5.449164 5.722577 34 H 2.941983 4.210030 4.681559 4.229802 5.209818 35 H 4.550996 3.774213 4.071746 5.567067 4.933128 36 H 3.380578 2.959063 5.335418 4.155638 3.803338 37 H 4.574046 4.589829 4.289923 5.531753 5.540670 38 H 3.962584 2.851110 4.918155 5.012435 4.165157 39 H 3.355098 1.083637 6.547192 3.873186 2.148312 40 H 2.153584 3.872220 8.656697 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335830 4.693594 7.095691 3.997776 5.204831 43 H 7.568035 8.282261 2.213721 8.915177 9.545096 44 H 5.408746 4.672484 8.125411 5.877653 5.188098 45 H 9.249416 9.498266 2.735433 10.614260 10.840252 46 H 7.331033 6.551326 2.673530 8.582157 7.912588 47 H 11.258039 11.134456 4.655150 12.619846 12.511575 48 H 9.762354 8.771809 4.633909 10.984355 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756485 8.826324 0.000000 24 C 7.935200 2.536642 9.768462 0.000000 25 C 2.091578 7.702566 5.217708 8.163433 0.000000 26 C 9.018965 3.022462 11.072259 1.401382 9.328794 27 C 8.101163 3.766795 9.714269 1.400870 7.981351 28 C 10.095414 4.404269 12.175057 2.421977 10.203106 29 C 9.282057 4.948107 10.949106 2.422059 8.982903 30 C 10.213356 5.202952 12.118633 2.791746 10.045102 31 C 11.475762 6.616686 13.395648 4.229677 11.164140 32 H 4.769704 4.230428 4.838902 5.697232 5.924831 33 H 3.245651 3.817518 6.102002 4.693279 3.888715 34 H 2.642699 4.445467 5.187962 5.972856 4.134719 35 H 6.321394 4.870232 5.693603 4.863810 6.510945 36 H 5.984401 5.798427 4.302186 6.375504 6.461836 37 H 6.875091 4.677664 5.930526 5.330731 7.535811 38 H 3.770804 5.622404 5.056711 5.623467 3.250875 39 H 4.680245 7.217220 3.372224 7.354258 4.237608 40 H 4.581651 8.524828 2.163075 9.987071 5.829765 41 H 5.641572 9.388891 2.141564 9.781128 5.299657 42 H 1.081186 6.862538 4.882253 8.274475 3.152496 43 H 7.558054 1.079927 9.796978 2.941674 8.488647 44 H 3.135929 8.551836 5.751158 8.775404 1.080509 45 H 9.163381 2.726809 11.317341 2.162018 9.695108 46 H 7.455906 4.031228 8.803510 2.146726 7.219725 47 H 10.969785 5.068015 13.169676 3.406306 11.139796 48 H 9.611334 5.890364 11.100870 3.406729 9.087223 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455153 1.437931 32 H 6.805466 6.152683 8.075678 7.531704 8.391816 33 H 5.793280 4.972740 6.892859 6.217097 7.073967 34 H 7.003629 6.440637 8.236093 7.761946 8.569112 35 H 6.184229 4.662846 7.124713 5.846224 6.978720 36 H 7.651225 6.349722 8.708950 7.585307 8.679100 37 H 6.461393 5.534596 7.555045 6.775354 7.690676 38 H 6.962322 5.267862 7.825234 6.357889 7.561302 39 H 8.745056 6.945648 9.631571 8.025271 9.311009 40 H 11.157985 10.231112 12.393779 11.563097 12.578301 41 H 11.162392 9.422327 12.094467 10.502111 11.793586 42 H 9.288485 8.601762 10.444535 9.837334 10.692765 43 H 2.915978 4.304285 4.246653 5.302438 5.276820 44 H 9.947487 8.449333 10.720991 9.341950 10.443065 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399629 3.328941 0.000000 34 H 9.947824 2.561955 1.782522 0.000000 35 H 8.227299 3.061646 4.270110 4.699879 0.000000 36 H 9.963692 2.502274 4.748161 4.521657 1.777465 37 H 9.003275 2.488042 4.909278 4.831444 1.774747 38 H 8.741820 4.038729 2.568322 3.507204 3.450933 39 H 10.468000 4.301451 4.513823 4.670689 3.444670 40 H 13.943340 4.520776 6.127508 4.696193 6.453135 41 H 12.943784 5.786143 6.577151 6.217226 5.484371 42 H 12.001859 4.678405 3.636343 2.534593 6.707239 43 H 6.618869 5.166486 4.632378 5.207305 5.932832 44 H 11.474006 6.864978 4.778354 5.186518 7.124872 45 H 4.587330 6.825712 5.997503 7.007496 6.639649 46 H 4.600625 5.592876 4.469368 5.940869 3.822467 47 H 2.674411 8.950987 7.787427 9.076073 8.139432 48 H 2.673186 8.068168 6.702877 8.301878 6.074584 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964132 4.801384 0.000000 39 H 3.096288 4.633122 2.389498 0.000000 40 H 4.974706 6.200470 5.988232 4.955803 0.000000 41 H 4.460775 6.230385 4.724364 2.501723 4.297704 42 H 6.205029 6.991428 4.582134 5.346074 4.212819 43 H 6.842650 5.654772 6.600744 8.272178 9.365797 44 H 7.148667 8.296917 3.767894 4.598412 6.605091 45 H 7.950913 6.661139 7.482253 9.248847 11.196945 46 H 5.533725 4.945331 4.346725 5.923816 9.469192 47 H 9.689196 8.460556 8.859438 10.691152 13.301590 48 H 7.840839 7.199083 6.450508 8.003918 11.903149 41 42 43 44 45 41 H 0.000000 42 H 6.127692 0.000000 43 H 10.431287 7.513836 0.000000 44 H 5.502434 4.168940 9.341229 0.000000 45 H 11.600560 9.311164 2.266875 10.393107 0.000000 46 H 8.400480 8.023832 4.774196 7.656082 4.295454 47 H 13.147586 11.272120 4.702547 11.668187 2.461195 48 H 10.446479 10.257090 6.322324 9.331788 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6301236100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3360 2949. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 3 cycles NFock= 3 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000776 -0.000003126 -0.000002006 2 9 0.000000546 -0.000002422 -0.000000089 3 9 -0.000000284 0.000001279 0.000000673 4 8 -0.000000303 0.000001387 0.000000675 5 7 0.000000086 -0.000001153 0.000003183 6 7 0.000000070 -0.000000168 -0.000001557 7 7 -0.000000233 0.000000414 0.000003978 8 7 0.000000031 -0.000001219 0.000005435 9 7 -0.000000515 0.000002751 -0.000001142 10 6 -0.000000008 0.000000016 0.000000232 11 6 0.000000244 -0.000000428 -0.000001552 12 6 0.000000233 -0.000001502 0.000001498 13 6 -0.000000018 0.000000359 0.000000388 14 6 -0.000000040 0.000001044 -0.000002717 15 6 0.000000301 -0.000001122 -0.000001668 16 6 0.000000113 -0.000000885 0.000000200 17 6 -0.000000496 0.000001914 0.000000604 18 6 0.000000468 -0.000001088 -0.000001716 19 6 0.000000066 -0.000000610 0.000000226 20 6 -0.000000531 0.000002250 0.000000811 21 6 -0.000000011 -0.000001973 0.000003867 22 6 0.000000663 -0.000002796 -0.000001960 23 6 -0.000000220 0.000000993 0.000000564 24 6 0.000000204 -0.000000304 -0.000001589 25 6 -0.000000409 -0.000000050 0.000005146 26 6 0.000000255 -0.000001119 -0.000002057 27 6 -0.000000201 0.000001285 -0.000001022 28 6 0.000000156 -0.000000360 -0.000001865 29 6 -0.000000405 0.000002108 -0.000001001 30 6 -0.000000142 0.000001301 -0.000001405 31 6 -0.000000362 0.000002077 -0.000001261 32 1 0.000000390 -0.000001425 -0.000001893 33 1 0.000000208 -0.000001435 0.000001582 34 1 0.000000470 -0.000002579 0.000001059 35 1 -0.000000275 0.000001998 -0.000002401 36 1 -0.000000152 0.000001475 -0.000002689 37 1 0.000000106 0.000000659 -0.000004024 38 1 -0.000000452 0.000001539 0.000001888 39 1 -0.000000661 0.000002911 0.000000844 40 1 0.000000332 -0.000001598 0.000000102 41 1 -0.000000777 0.000003482 0.000001033 42 1 0.000000458 -0.000003146 0.000003456 43 1 0.000000904 -0.000003747 -0.000002064 44 1 -0.000000600 0.000001039 0.000006248 45 1 0.000000665 -0.000002359 -0.000002455 46 1 -0.000000350 0.000001946 -0.000000787 47 1 0.000000362 -0.000000978 -0.000002207 48 1 -0.000000664 0.000003362 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006248 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000026 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -2.05D-11 DEPred=-1.11D-12 R= 1.85D+01 Trust test= 1.85D+01 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.40652134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 0.00000 0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71730 -0.00000 0.00000 -0.00000 -0.00000 2.71730 A1 1.56117 0.00000 0.00000 -0.00000 -0.00000 1.56117 A2 1.87576 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.509782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550198 2.613109 2 9 0 -3.555643 -0.925073 1.740152 3 9 0 -6.938559 -0.986899 -1.491891 4 8 0 -0.783422 0.307297 -1.221388 5 7 0 -2.204371 2.004698 0.784799 6 7 0 1.569348 -1.036718 0.238606 7 7 0 -1.995111 2.742748 -0.324916 8 7 0 -3.830451 3.466160 0.764857 9 7 0 8.697236 0.779529 -1.731522 10 6 0 -1.506737 -0.179284 -0.116395 11 6 0 -0.867489 -1.537574 0.291261 12 6 0 -1.388232 0.834172 1.047360 13 6 0 -2.976243 -0.397447 -0.489807 14 6 0 -0.783589 -2.491021 -0.903361 15 6 0 0.498885 -1.349164 0.899717 16 6 0 -3.934663 -0.764751 0.452941 17 6 0 -3.420147 -0.237120 -1.803063 18 6 0 2.669328 -0.932456 1.066500 19 6 0 -5.270031 -0.968951 0.152477 20 6 0 -4.751848 -0.432976 -2.158336 21 6 0 -3.307329 2.438452 1.413072 22 6 0 2.416522 -1.173426 2.389560 23 6 0 -5.651657 -0.795627 -1.169336 24 6 0 3.974138 -0.574150 0.479257 25 6 0 -2.994037 3.608052 -0.292384 26 6 0 5.158278 -0.666214 1.223036 27 6 0 4.034640 -0.132356 -0.848747 28 6 0 6.375588 -0.316910 0.660468 29 6 0 5.247489 0.217958 -1.422719 30 6 0 6.421316 0.127341 -0.666640 31 6 0 7.682007 0.488584 -1.256391 32 1 0 -1.519266 -1.969132 1.058043 33 1 0 -0.343985 1.144548 1.132565 34 1 0 -1.719507 0.407358 1.993886 35 1 0 -0.125530 -2.073253 -1.665987 36 1 0 -1.773741 -2.651098 -1.336020 37 1 0 -0.383464 -3.455163 -0.582694 38 1 0 -1.026870 1.242039 -1.341386 39 1 0 -2.694941 0.040126 -2.559026 40 1 0 -5.980307 -1.249812 0.919826 41 1 0 -5.093303 -0.309533 -3.178876 42 1 0 -3.675464 1.985340 2.323088 43 1 0 3.095859 -1.143124 3.228502 44 1 0 -3.115526 4.364845 -1.053965 45 1 0 5.135487 -1.024419 2.246416 46 1 0 3.117856 -0.065247 -1.422382 47 1 0 7.289724 -0.391357 1.238463 48 1 0 5.291202 0.562023 -2.449950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531020 4.239654 6.295540 0.000000 5 N 4.975601 3.364847 6.045288 2.987482 0.000000 6 N 2.561240 5.341595 8.682257 3.077903 4.877447 7 N 5.885736 4.489174 6.301570 2.864135 1.349064 8 N 7.045229 4.506622 5.880730 4.817464 2.186414 9 N 9.345178 12.848784 15.737083 9.506110 11.255130 10 C 3.802547 2.863736 5.661177 1.407464 2.463457 11 C 2.834410 3.114581 6.351438 2.387200 3.818183 12 C 3.569846 2.876209 6.369476 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826784 14 C 3.953189 4.138192 6.363364 2.816332 5.007992 15 C 1.744521 4.162378 7.820908 2.981151 4.309198 16 C 5.225501 1.351396 3.585403 3.725988 3.282360 17 C 6.219728 3.611927 3.610847 2.754461 3.633303 18 C 2.534987 6.261320 9.942827 4.323529 5.697294 19 C 6.536946 2.337042 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592814 21 C 5.820449 3.388501 5.775610 4.225199 1.341412 22 C 1.715252 6.012501 10.130054 5.046893 5.833385 23 C 7.480779 3.588196 1.340426 4.991880 4.852241 24 C 3.981017 7.642683 11.096970 5.128696 6.702073 25 C 7.009168 4.999583 6.173464 4.079810 2.086778 26 C 4.698377 8.733088 12.401900 6.498210 7.844387 27 C 4.972930 8.058734 11.025197 4.852409 6.794168 28 C 6.073655 10.008243 13.503631 7.428488 8.889376 29 C 6.290338 9.423662 12.245662 6.034932 7.974697 30 C 6.755901 10.316973 13.431635 7.228304 8.946151 31 C 8.189584 11.715906 14.696716 8.467442 10.208110 32 H 2.789340 2.387920 6.069240 3.304451 4.041701 33 H 3.266251 3.868752 7.410752 2.536767 2.078902 34 H 3.217811 2.282794 6.429082 3.350262 2.061184 35 H 4.400586 4.968478 6.901293 2.509484 5.192072 36 H 4.818519 3.951857 5.428555 3.121854 5.134175 37 H 3.891704 4.675435 7.063161 3.837187 5.915727 38 H 5.159550 4.537284 6.319722 0.973349 2.547316 39 H 6.419037 4.489471 4.494647 2.348310 3.909139 40 H 6.954452 2.580191 2.608400 5.832409 4.986759 41 H 8.326223 5.190388 2.590311 4.773606 5.423312 42 H 5.678132 2.970636 5.834043 4.872683 2.128573 43 H 2.451377 6.819473 11.090359 6.078986 6.631207 44 H 7.964963 5.998669 6.591550 4.682994 3.127547 45 H 4.424012 8.706429 12.639578 6.988034 8.073746 46 H 4.904939 7.434818 10.098800 3.924176 6.122289 47 H 6.774502 10.870075 14.500123 8.468452 9.802282 48 H 7.116495 9.901267 12.364631 6.202847 8.290267 6 7 8 9 10 6 N 0.000000 7 N 5.225637 0.000000 8 N 7.050580 2.253753 0.000000 9 N 7.614916 10.961709 13.053461 0.000000 10 C 3.213023 2.969892 4.411973 10.375405 0.000000 11 C 2.488333 4.469044 5.834448 10.047118 1.555562 12 C 3.591878 2.427778 3.601611 10.461445 1.547728 13 C 4.647757 3.294030 4.151062 11.798188 1.531822 14 C 2.992557 5.403214 6.895964 10.063220 2.546838 15 C 1.296372 4.946058 6.476780 8.869482 2.534487 16 C 5.514893 4.082827 4.243673 12.912071 2.561590 17 C 5.450030 3.618738 4.525135 12.160168 2.551340 18 C 1.380665 6.099192 7.854039 6.862616 4.405227 19 C 6.840257 4.972898 4.702936 14.201802 3.854640 20 C 6.787293 4.587619 4.959566 13.510374 3.842477 21 C 6.102307 2.198889 1.322884 12.519987 3.526179 22 C 2.315814 6.493636 7.949219 7.761747 4.760262 23 C 7.360933 5.157856 5.022024 14.446034 4.320756 24 C 2.460670 6.876077 8.793024 5.387731 5.527269 25 C 6.533018 1.321992 1.355537 12.114352 4.072708 26 C 3.739892 8.073918 9.903721 4.831544 6.815688 27 C 2.842160 6.700635 8.798448 4.832249 5.589758 28 C 4.878118 8.966665 10.885115 3.509109 7.921710 29 C 4.226457 7.748225 9.886622 3.508771 6.890853 30 C 5.071104 8.820055 10.876379 2.595985 7.953037 31 C 6.475041 9.979755 12.061844 1.158054 9.283245 32 H 3.328725 4.933641 5.913537 10.941377 2.140798 33 H 3.036104 2.721160 4.204823 9.491044 2.159728 34 H 3.997866 3.302552 3.914443 11.069134 2.200615 35 H 2.752179 5.337384 7.093697 9.272748 2.809998 36 H 4.032606 5.492259 6.787090 11.025742 2.769231 37 H 3.215103 6.409209 7.848715 10.085214 3.494362 38 H 3.798612 2.054952 4.152474 9.742913 1.936758 39 H 5.212532 3.575637 4.906658 11.446099 2.725145 40 H 7.583321 5.776825 5.185199 15.052513 4.715148 41 H 7.523224 5.201952 5.603899 13.908985 4.717967 42 H 6.402027 3.226326 2.155210 13.075839 3.916638 43 H 3.358726 7.324258 8.676913 7.724886 5.770721 44 H 7.266062 2.101914 2.151016 12.363451 4.910839 45 H 4.092530 8.464556 10.136486 5.635980 7.100441 46 H 2.469922 5.935630 8.095296 5.651433 4.806815 47 H 5.842851 9.923454 11.779772 3.488965 8.902716 48 H 4.861739 7.896942 10.098195 3.487767 7.225440 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059707 0.000000 15 C 1.507546 2.889631 3.861743 2.489913 0.000000 16 C 3.167168 3.064996 1.393648 3.840421 4.494163 17 C 3.548723 3.660773 1.395492 3.583430 4.888812 18 C 3.670999 4.425509 5.880544 4.269908 2.216367 19 C 4.441280 4.372692 2.449614 4.853829 5.829522 20 C 4.723231 4.816229 2.436807 4.643015 6.145022 21 C 4.797922 2.527923 3.431165 6.002901 5.394148 22 C 3.914102 4.506451 6.162371 4.777039 2.434717 23 C 5.056886 5.074129 2.788933 5.161704 6.512800 24 C 4.940129 5.573250 7.019836 5.312437 3.585361 25 C 5.598242 3.473894 4.010402 6.515985 6.180259 26 C 6.159329 6.718542 8.317241 6.569419 4.720264 27 C 5.225430 5.825541 7.025069 5.364850 4.127869 28 C 7.354488 7.858216 9.422651 7.643699 5.971467 29 C 6.588822 7.107306 8.299326 6.631908 5.513512 30 C 7.537651 8.026608 9.413861 7.669583 6.301485 31 C 8.921570 9.364610 10.722452 8.981591 7.721615 32 H 1.094993 2.806384 2.643636 2.158864 2.117159 33 H 2.859305 1.092724 3.455231 4.189941 2.642584 34 H 2.721695 1.089874 2.897555 4.203639 3.033784 35 H 2.160619 4.172503 3.509742 1.090490 2.738071 36 H 2.170086 4.239837 2.690916 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722373 38 H 3.227567 2.450111 2.685733 3.766535 3.750307 39 H 3.735352 3.917144 2.133605 3.577875 4.908519 40 H 5.159342 5.044444 3.426075 5.645395 6.479986 41 H 5.604234 5.735563 3.423560 5.339521 6.999166 42 H 4.942061 2.860787 3.752194 6.229825 5.529023 43 H 4.948849 5.364155 7.159070 5.825740 3.494276 44 H 6.457697 4.456990 4.797614 7.243169 7.037808 45 H 6.334167 6.888468 8.583715 6.863489 4.839125 46 H 4.581189 5.216647 6.173986 4.623314 3.728216 47 H 8.291631 8.766149 10.410429 8.612456 6.866414 48 H 7.060597 7.544539 8.550637 6.972525 6.151358 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634552 6.767539 0.000000 19 C 1.383902 2.789585 7.991883 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402339 4.185086 6.870484 4.129370 4.804861 22 C 6.652448 7.247170 1.368381 8.008087 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911141 7.745839 1.475048 9.258364 9.116998 25 C 4.534501 4.153201 7.384882 5.130985 4.785560 26 C 9.126025 9.106634 2.508039 10.487486 10.473713 27 C 8.099636 7.516352 2.484433 9.395703 8.888631 28 C 10.322059 10.101078 3.778905 11.674915 11.479501 29 C 9.423149 8.687904 3.763852 10.700852 10.047467 30 C 10.454453 9.913560 4.266656 11.771168 11.286217 31 C 11.808458 11.139269 5.704570 13.109714 12.500541 32 H 2.766012 3.846965 4.314984 3.986057 4.811907 33 H 4.123140 4.470984 3.660377 5.449164 5.722576 34 H 2.941983 4.210030 4.681562 4.229803 5.209818 35 H 4.550992 3.774212 4.071748 5.567063 4.933126 36 H 3.380573 2.959066 5.335418 4.155634 3.803340 37 H 4.574044 4.589831 4.289922 5.531751 5.540672 38 H 3.962585 2.851111 4.918152 5.012436 4.165159 39 H 3.355098 1.083637 6.547192 3.873186 2.148312 40 H 2.153584 3.872220 8.656697 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335811 4.693575 7.095698 3.997753 5.204807 43 H 7.568035 8.282260 2.213722 8.915177 9.545096 44 H 5.408744 4.672475 8.125411 5.877650 5.188089 45 H 9.249411 9.498263 2.735434 10.614257 10.840251 46 H 7.331042 6.551332 2.673530 8.582162 7.912591 47 H 11.258035 11.134452 4.655150 12.619843 12.511572 48 H 9.762361 8.771813 4.633909 10.984360 10.096431 21 22 23 24 25 21 C 0.000000 22 C 6.838250 0.000000 23 C 4.756467 8.826324 0.000000 24 C 7.935209 2.536643 9.768462 0.000000 25 C 2.091578 7.702565 5.217699 8.163437 0.000000 26 C 9.018955 3.022460 11.072258 1.401382 9.328777 27 C 8.101196 3.766798 9.714271 1.400870 7.981384 28 C 10.095410 4.404269 12.175055 2.421977 10.203093 29 C 9.282091 4.948111 10.949107 2.422059 8.982936 30 C 10.213371 5.202953 12.118632 2.791746 10.045112 31 C 11.475779 6.616688 13.395647 4.229677 11.164152 32 H 4.769696 4.230427 4.838903 5.697232 5.924827 33 H 3.245655 3.817517 6.102001 4.693284 3.888715 34 H 2.642700 4.445467 5.187962 5.972860 4.134719 35 H 6.321386 4.870234 5.693599 4.863811 6.510941 36 H 5.984390 5.798427 4.302185 6.375504 6.461831 37 H 6.875083 4.677664 5.930526 5.330729 7.535807 38 H 3.770800 5.622400 5.056713 5.623465 3.250872 39 H 4.680230 7.217220 3.372224 7.354258 4.237597 40 H 4.581637 8.524828 2.163075 9.987071 5.829761 41 H 5.641552 9.388891 2.141564 9.781127 5.299644 42 H 1.081186 6.862545 4.882227 8.274486 3.152496 43 H 7.558061 1.079927 9.796978 2.941676 8.488648 44 H 3.135929 8.551834 5.751151 8.775407 1.080509 45 H 9.163354 2.726804 11.317340 2.162019 9.695073 46 H 7.455958 4.031232 8.803514 2.146726 7.219782 47 H 10.969769 5.068013 13.169673 3.406306 11.139771 48 H 9.611382 5.890368 11.100872 3.406729 9.087275 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791384 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399191 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805469 6.152679 8.075681 7.531701 8.391815 33 H 5.793266 4.972769 6.892850 6.217123 7.073976 34 H 7.003620 6.440657 8.236087 7.761965 8.569119 35 H 6.184241 4.662829 7.124722 5.846209 6.978717 36 H 7.651236 6.349707 8.708958 7.585293 8.679098 37 H 6.461408 5.534571 7.555056 6.775330 7.690670 38 H 6.962309 5.267877 7.825223 6.357903 7.561303 39 H 8.745053 6.945650 9.631568 8.025273 9.311008 40 H 11.157983 10.231115 12.393777 11.563100 12.578302 41 H 11.162390 9.422326 12.094464 10.502110 11.793584 42 H 9.288480 8.601795 10.444535 9.837368 10.692783 43 H 2.915975 4.304292 4.246652 5.302445 5.276824 44 H 9.947468 8.449367 10.720977 9.341984 10.443075 45 H 1.084498 3.404067 2.133928 3.875383 3.386118 46 H 3.394513 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801040 0.000000 33 H 8.399639 3.328940 0.000000 34 H 9.947832 2.561953 1.782522 0.000000 35 H 8.227296 3.061646 4.270112 4.699879 0.000000 36 H 9.963689 2.502273 4.748162 4.521656 1.777465 37 H 9.003267 2.488042 4.909279 4.831444 1.774747 38 H 8.741822 4.038729 2.568320 3.507204 3.450934 39 H 10.467999 4.301454 4.513822 4.670689 3.444671 40 H 13.943341 4.520775 6.127508 4.696193 6.453131 41 H 12.943781 5.786146 6.577150 6.217226 5.484370 42 H 12.001879 4.678395 3.636349 2.534595 6.707230 43 H 6.618873 5.166485 4.632378 5.207305 5.932833 44 H 11.474018 6.864975 4.778354 5.186518 7.124868 45 H 4.587330 6.825720 5.997473 7.007475 6.639672 46 H 4.600625 5.592869 4.469418 5.940903 3.822432 47 H 2.674412 8.950991 7.787408 9.076060 8.139447 48 H 2.673186 8.068162 6.702916 8.301907 6.074559 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964135 4.801385 0.000000 39 H 3.096295 4.633126 2.389499 0.000000 40 H 4.974700 6.200467 5.988234 4.955803 0.000000 41 H 4.460778 6.230388 4.724365 2.501723 4.297704 42 H 6.205013 6.991417 4.582130 5.346057 4.212797 43 H 6.842649 5.654771 6.600741 8.272178 9.365798 44 H 7.148664 8.296914 3.767892 4.598402 6.605089 45 H 7.950934 6.661171 7.482232 9.248844 11.196942 46 H 5.533697 4.945285 4.346759 5.923822 9.469198 47 H 9.689210 8.460576 8.859421 10.691148 13.301587 48 H 7.840817 7.199046 6.450532 8.003921 11.903153 41 42 43 44 45 41 H 0.000000 42 H 6.127668 0.000000 43 H 10.431287 7.513847 0.000000 44 H 5.502423 4.168940 9.341229 0.000000 45 H 11.600560 9.311143 2.266863 10.393069 0.000000 46 H 8.400481 8.023880 4.774205 7.656141 4.295454 47 H 13.147583 11.272110 4.702543 11.668158 2.461194 48 H 10.446477 10.257136 6.322332 9.331843 4.959526 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484511 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6304297891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3492. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3492. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3684 242. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000783 -0.000003315 -0.000001925 2 9 0.000000447 -0.000002403 -0.000000159 3 9 -0.000000343 0.000001274 0.000000655 4 8 -0.000000392 0.000001456 0.000000680 5 7 0.000000047 -0.000001052 0.000002938 6 7 0.000000356 -0.000000270 -0.000001538 7 7 -0.000000650 -0.000000306 0.000003980 8 7 -0.000000474 -0.000001316 0.000005027 9 7 -0.000000514 0.000002725 -0.000001168 10 6 -0.000000057 0.000000023 0.000000340 11 6 0.000000085 -0.000000481 -0.000001590 12 6 0.000000104 -0.000001170 0.000001479 13 6 -0.000000227 0.000000304 0.000000324 14 6 -0.000000051 0.000000971 -0.000002773 15 6 0.000000353 -0.000000961 -0.000001648 16 6 0.000000283 -0.000000847 0.000000084 17 6 -0.000000349 0.000001926 0.000000847 18 6 0.000000137 -0.000001203 -0.000001726 19 6 0.000000187 -0.000000596 0.000000348 20 6 -0.000000475 0.000002263 0.000000743 21 6 0.000000684 -0.000002085 0.000004091 22 6 0.000000761 -0.000002614 -0.000001991 23 6 -0.000000297 0.000000970 0.000000561 24 6 0.000000057 -0.000000343 -0.000001629 25 6 0.000000065 0.000000534 0.000005555 26 6 0.000000464 -0.000001153 -0.000002008 27 6 -0.000000215 0.000001383 -0.000001130 28 6 0.000000247 -0.000000409 -0.000001846 29 6 -0.000000491 0.000002147 -0.000000951 30 6 -0.000000322 0.000001207 -0.000001300 31 6 -0.000000138 0.000002205 -0.000001318 32 1 0.000000462 -0.000001437 -0.000001935 33 1 0.000000183 -0.000001448 0.000001610 34 1 0.000000494 -0.000002594 0.000001007 35 1 -0.000000258 0.000002020 -0.000002385 36 1 -0.000000131 0.000001487 -0.000002673 37 1 0.000000114 0.000000657 -0.000004009 38 1 -0.000000423 0.000001524 0.000001873 39 1 -0.000000647 0.000002888 0.000000843 40 1 0.000000312 -0.000001593 0.000000101 41 1 -0.000000809 0.000003469 0.000001004 42 1 0.000000400 -0.000003113 0.000003510 43 1 0.000000903 -0.000003711 -0.000002097 44 1 -0.000000634 0.000001040 0.000006193 45 1 0.000000638 -0.000002443 -0.000002447 46 1 -0.000000349 0.000001989 -0.000000732 47 1 0.000000337 -0.000001024 -0.000002272 48 1 -0.000000658 0.000003421 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000083 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 7.28D-12 DEPred=-8.51D-12 R=-8.55D-01 Trust test=-8.55D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.76225707D-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: 0.21690 0.78310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00000 0.00000 -0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R4 2.53304 0.00000 0.00000 -0.00000 0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 0.00000 2.65972 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54936 -0.00000 -0.00000 0.00000 -0.00000 2.54936 R8 2.74183 -0.00000 -0.00000 0.00000 -0.00000 2.74183 R9 2.53490 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R10 2.44979 0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 -0.00000 -0.00000 0.00000 -0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R13 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-0.00068 -0.00000 -0.00000 0.00000 -0.00000 -0.00068 D99 -0.00208 -0.00000 -0.00000 0.00000 -0.00000 -0.00208 D100 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D101 -3.13350 0.00000 0.00000 -0.00000 0.00000 -3.13350 D102 0.02102 0.00000 0.00000 -0.00000 0.00000 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12064 0.00000 0.00000 0.00000 0.00000 -3.12063 D105 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13521 D106 -0.00349 0.00000 -0.00000 0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 0.00000 -0.00000 -0.00000 -0.00000 3.12441 D112 -0.01065 -0.00000 -0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13971 -0.00000 -0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 -0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 0.00000 0.00264 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.296907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.550199 2.613111 2 9 0 -3.555644 -0.925064 1.740155 3 9 0 -6.938561 -0.986906 -1.491886 4 8 0 -0.783424 0.307290 -1.221393 5 7 0 -2.204368 2.004699 0.784789 6 7 0 1.569347 -1.036719 0.238607 7 7 0 -1.995112 2.742743 -0.324931 8 7 0 -3.830441 3.466170 0.764851 9 7 0 8.697234 0.779539 -1.731517 10 6 0 -1.506737 -0.179286 -0.116397 11 6 0 -0.867490 -1.537575 0.291264 12 6 0 -1.388230 0.834174 1.047353 13 6 0 -2.976244 -0.397451 -0.489807 14 6 0 -0.783590 -2.491026 -0.903356 15 6 0 0.498885 -1.349164 0.899719 16 6 0 -3.934664 -0.764749 0.452944 17 6 0 -3.420149 -0.237131 -1.803064 18 6 0 2.669327 -0.932456 1.066501 19 6 0 -5.270032 -0.968949 0.152481 20 6 0 -4.751850 -0.432987 -2.158335 21 6 0 -3.307319 2.438463 1.413068 22 6 0 2.416522 -1.173425 2.389561 23 6 0 -5.651659 -0.795632 -1.169333 24 6 0 3.974137 -0.574150 0.479258 25 6 0 -2.994032 3.608054 -0.292396 26 6 0 5.158280 -0.666246 1.223027 27 6 0 4.034634 -0.132321 -0.848734 28 6 0 6.375590 -0.316938 0.660460 29 6 0 5.247483 0.217996 -1.422705 30 6 0 6.421314 0.127347 -0.666636 31 6 0 7.682004 0.488592 -1.256386 32 1 0 -1.519267 -1.969131 1.058046 33 1 0 -0.343983 1.144549 1.132557 34 1 0 -1.719506 0.407364 1.993882 35 1 0 -0.125530 -2.073262 -1.665982 36 1 0 -1.773741 -2.651104 -1.336015 37 1 0 -0.383466 -3.455168 -0.582685 38 1 0 -1.026872 1.242031 -1.341395 39 1 0 -2.694942 0.040110 -2.559028 40 1 0 -5.980308 -1.249806 0.919832 41 1 0 -5.093305 -0.309550 -3.178876 42 1 0 -3.675451 1.985358 2.323089 43 1 0 3.095859 -1.143120 3.228503 44 1 0 -3.115523 4.364843 -1.053980 45 1 0 5.135492 -1.024480 2.246397 46 1 0 3.117847 -0.065188 -1.422362 47 1 0 7.289730 -0.391411 1.238447 48 1 0 5.291193 0.562088 -2.449928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445420 0.000000 3 F 8.741158 4.679107 0.000000 4 O 4.531023 4.239654 6.295540 0.000000 5 N 4.975605 3.364846 6.045290 2.987482 0.000000 6 N 2.561240 5.341595 8.682257 3.077904 4.877445 7 N 5.885742 4.489170 6.301567 2.864134 1.349064 8 N 7.045232 4.506625 5.880744 4.817468 2.186414 9 N 9.345177 12.848781 15.737084 9.506109 11.255121 10 C 3.802550 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569850 2.876208 6.369477 2.406368 1.450914 13 C 4.990262 2.363643 4.129355 2.416679 2.826785 14 C 3.953188 4.138196 6.363365 2.816331 5.007993 15 C 1.744521 4.162378 7.820908 2.981153 4.309198 16 C 5.225502 1.351396 3.585403 3.725988 3.282360 17 C 6.219729 3.611927 3.610847 2.754461 3.633305 18 C 2.534987 6.261319 9.942827 4.323530 5.697293 19 C 6.536947 2.337041 2.342702 4.862712 4.317487 20 C 7.373946 4.107466 2.352166 4.144186 4.592816 21 C 5.820451 3.388505 5.775624 4.225202 1.341412 22 C 1.715252 6.012501 10.130054 5.046896 5.833386 23 C 7.480779 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642682 11.096970 5.128697 6.702069 25 C 7.009172 4.999583 6.173471 4.079812 2.086778 26 C 4.698377 8.733091 12.401901 6.498216 7.844399 27 C 4.972929 8.058728 11.025197 4.852403 6.794145 28 C 6.073655 10.008245 13.503632 7.428493 8.889384 29 C 6.290336 9.423657 12.245662 6.034926 7.974674 30 C 6.755900 10.316971 13.431636 7.228304 8.946143 31 C 8.189583 11.715904 14.696717 8.467442 10.208102 32 H 2.789339 2.387923 6.069239 3.304451 4.041702 33 H 3.266256 3.868752 7.410753 2.536768 2.078902 34 H 3.217814 2.282793 6.429083 3.350262 2.061184 35 H 4.400584 4.968481 6.901295 2.509484 5.192072 36 H 4.818518 3.951862 5.428555 3.121852 5.134175 37 H 3.891701 4.675438 7.063160 3.837187 5.915727 38 H 5.159555 4.537283 6.319721 0.973349 2.547316 39 H 6.419037 4.489471 4.494647 2.348309 3.909141 40 H 6.954452 2.580191 2.608400 5.832409 4.986759 41 H 8.326222 5.190388 2.590311 4.773605 5.423315 42 H 5.678133 2.970644 5.834061 4.872687 2.128573 43 H 2.451377 6.819473 11.090359 6.078988 6.631208 44 H 7.964967 5.998668 6.591555 4.682995 3.127547 45 H 4.424012 8.706435 12.639578 6.988043 8.073771 46 H 4.904938 7.434808 10.098799 3.924161 6.122248 47 H 6.774502 10.870080 14.500124 8.468460 9.802299 48 H 7.116494 9.901259 12.364631 6.202837 8.290232 6 7 8 9 10 6 N 0.000000 7 N 5.225637 0.000000 8 N 7.050578 2.253753 0.000000 9 N 7.614917 10.961702 13.053447 0.000000 10 C 3.213022 2.969890 4.411978 10.375403 0.000000 11 C 2.488334 4.469043 5.834452 10.047119 1.555562 12 C 3.591876 2.427778 3.601611 10.461438 1.547727 13 C 4.647757 3.294027 4.151070 11.798188 1.531822 14 C 2.992558 5.403212 6.895970 10.063224 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534487 16 C 5.514893 4.082823 4.243680 12.912069 2.561590 17 C 5.450030 3.618736 4.525148 12.160168 2.551339 18 C 1.380664 6.099194 7.854036 6.862616 4.405227 19 C 6.840257 4.972894 4.702946 14.201802 3.854640 20 C 6.787293 4.587617 4.959581 13.510375 3.842477 21 C 6.102304 2.198889 1.322884 12.519973 3.526184 22 C 2.315815 6.493639 7.949218 7.761746 4.760263 23 C 7.360933 5.157853 5.022038 14.446035 4.320756 24 C 2.460670 6.876076 8.793018 5.387731 5.527269 25 C 6.533017 1.321992 1.355537 12.114341 4.072710 26 C 3.739890 8.073934 9.903731 4.831544 6.815691 27 C 2.842163 6.700612 8.798420 4.832249 5.589751 28 C 4.878116 8.966678 10.885122 3.509109 7.921713 29 C 4.226459 7.748202 9.886594 3.508771 6.890846 30 C 5.071104 8.820050 10.876367 2.595985 7.953036 31 C 6.475042 9.979749 12.061831 1.158054 9.283243 32 H 3.328725 4.933640 5.913542 10.941377 2.140798 33 H 3.036101 2.721162 4.204821 9.491035 2.159728 34 H 3.997864 3.302551 3.914442 11.069127 2.200615 35 H 2.752178 5.337383 7.093703 9.272751 2.809998 36 H 4.032606 5.492256 6.787097 11.025745 2.769231 37 H 3.215104 6.409207 7.848720 10.085220 3.494362 38 H 3.798613 2.054951 4.152477 9.742912 1.936758 39 H 5.212532 3.575636 4.906670 11.446100 2.725144 40 H 7.583321 5.776821 5.185207 15.052512 4.715148 41 H 7.523224 5.201950 5.603915 13.908987 4.717967 42 H 6.402024 3.226326 2.155210 13.075823 3.916644 43 H 3.358726 7.324262 8.676910 7.724883 5.770722 44 H 7.266062 2.101914 2.151016 12.363441 4.910841 45 H 4.092525 8.464586 10.136511 5.635981 7.100448 46 H 2.469928 5.935586 8.095251 5.651433 4.806801 47 H 5.842849 9.923476 11.779789 3.488965 8.902721 48 H 4.861743 7.896905 10.098153 3.487766 7.225431 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902283 3.059708 0.000000 15 C 1.507547 2.889630 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840423 4.494163 17 C 3.548722 3.660774 1.395492 3.583428 4.888811 18 C 3.670999 4.425507 5.880544 4.269908 2.216366 19 C 4.441281 4.372692 2.449614 4.853831 5.829522 20 C 4.723230 4.816230 2.436807 4.643014 6.145021 21 C 4.797926 2.527923 3.431173 6.002907 5.394148 22 C 3.914102 4.506452 6.162371 4.777038 2.434717 23 C 5.056885 5.074129 2.788933 5.161705 6.512800 24 C 4.940130 5.573247 7.019836 5.312438 3.585361 25 C 5.598244 3.473894 4.010406 6.515988 6.180260 26 C 6.159327 6.718551 8.317243 6.569411 4.720262 27 C 5.225433 5.825523 7.025064 5.364863 4.127871 28 C 7.354487 7.858222 9.422653 7.643693 5.971466 29 C 6.588825 7.107289 8.299323 6.631921 5.513514 30 C 7.537652 8.026602 9.413861 7.669586 6.301485 31 C 8.921571 9.364603 10.722452 8.981595 7.721616 32 H 1.094993 2.806386 2.643635 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189941 2.642583 34 H 2.721696 1.089874 2.897555 4.203640 3.033783 35 H 2.160619 4.172503 3.509744 1.090490 2.738070 36 H 2.170086 4.239837 2.690917 1.092345 3.443600 37 H 2.162228 4.697343 4.010082 1.092016 2.722374 38 H 3.227567 2.450111 2.685732 3.766534 3.750309 39 H 3.735349 3.917144 2.133605 3.577872 4.908518 40 H 5.159343 5.044444 3.426075 5.645398 6.479986 41 H 5.604233 5.735564 3.423560 5.339520 6.999165 42 H 4.942066 2.860788 3.752206 6.229833 5.529023 43 H 4.948849 5.364155 7.159070 5.825739 3.494276 44 H 6.457698 4.456991 4.797617 7.243172 7.037809 45 H 6.334162 6.888487 8.583719 6.863471 4.839121 46 H 4.581195 5.216615 6.173978 4.623340 3.728219 47 H 8.291628 8.766161 10.410433 8.612445 6.866412 48 H 7.060601 7.544514 8.550631 6.972545 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634551 6.767539 0.000000 19 C 1.383902 2.789585 7.991882 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402347 4.185098 6.870480 4.129380 4.804875 22 C 6.652448 7.247170 1.368380 8.008086 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911141 7.745839 1.475048 9.258364 9.116998 25 C 4.534503 4.153208 7.384881 5.130989 4.785569 26 C 9.126027 9.106636 2.508039 10.487488 10.473715 27 C 8.099632 7.516350 2.484433 9.395701 8.888630 28 C 10.322061 10.101080 3.778905 11.674917 11.479503 29 C 9.423145 8.687902 3.763852 10.700849 10.047466 30 C 10.454452 9.913561 4.266656 11.771167 11.286218 31 C 11.808457 11.139270 5.704570 13.109713 12.500542 32 H 2.766013 3.846963 4.314984 3.986057 4.811905 33 H 4.123140 4.470985 3.660376 5.449164 5.722576 34 H 2.941983 4.210030 4.681560 4.229803 5.209818 35 H 4.550995 3.774213 4.071747 5.567066 4.933128 36 H 3.380576 2.959064 5.335418 4.155637 3.803338 37 H 4.574045 4.589829 4.289923 5.531752 5.540670 38 H 3.962584 2.851111 4.918154 5.012435 4.165157 39 H 3.355098 1.083637 6.547192 3.873186 2.148312 40 H 2.153584 3.872220 8.656697 1.082682 3.413417 41 H 3.839240 2.167384 8.869593 3.400585 1.083204 42 H 3.335824 4.693589 7.095693 3.997769 5.204824 43 H 7.568035 8.282261 2.213722 8.915177 9.545096 44 H 5.408745 4.672482 8.125411 5.877652 5.188096 45 H 9.249415 9.498265 2.735433 10.614259 10.840252 46 H 7.331035 6.551327 2.673530 8.582158 7.912589 47 H 11.258038 11.134455 4.655150 12.619846 12.511575 48 H 9.762356 8.771810 4.633909 10.984356 10.096430 21 22 23 24 25 21 C 0.000000 22 C 6.838247 0.000000 23 C 4.756480 8.826324 0.000000 24 C 7.935202 2.536642 9.768462 0.000000 25 C 2.091578 7.702566 5.217706 8.163434 0.000000 26 C 9.018964 3.022461 11.072259 1.401382 9.328791 27 C 8.101170 3.766795 9.714269 1.400870 7.981357 28 C 10.095414 4.404269 12.175057 2.421977 10.203104 29 C 9.282064 4.948108 10.949106 2.422059 8.982909 30 C 10.213360 5.202952 12.118633 2.791746 10.045104 31 C 11.475766 6.616687 13.395648 4.229677 11.164142 32 H 4.769701 4.230427 4.838902 5.697232 5.924830 33 H 3.245653 3.817519 6.102002 4.693280 3.888715 34 H 2.642699 4.445467 5.187963 5.972856 4.134719 35 H 6.321392 4.870232 5.693602 4.863811 6.510944 36 H 5.984397 5.798427 4.302186 6.375504 6.461835 37 H 6.875088 4.677664 5.930526 5.330731 7.535810 38 H 3.770803 5.622404 5.056711 5.623467 3.250874 39 H 4.680241 7.217220 3.372224 7.354258 4.237605 40 H 4.581646 8.524828 2.163075 9.987071 5.829764 41 H 5.641567 9.388891 2.141564 9.781127 5.299654 42 H 1.081186 6.862540 4.882245 8.274477 3.152496 43 H 7.558057 1.079927 9.796978 2.941674 8.488649 44 H 3.135929 8.551836 5.751156 8.775405 1.080509 45 H 9.163376 2.726808 11.317341 2.162018 9.695102 46 H 7.455916 4.031229 8.803511 2.146726 7.219736 47 H 10.969783 5.068015 13.169675 3.406306 11.139792 48 H 9.611343 5.890364 11.100870 3.406729 9.087233 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721602 3.722234 2.455585 2.455154 1.437931 32 H 6.805466 6.152682 8.075679 7.531704 8.391816 33 H 5.793277 4.972745 6.892857 6.217102 7.073969 34 H 7.003627 6.440640 8.236091 7.761949 8.569113 35 H 6.184231 4.662843 7.124715 5.846222 6.978719 36 H 7.651227 6.349719 8.708952 7.585304 8.679100 37 H 6.461396 5.534592 7.555047 6.775349 7.690676 38 H 6.962319 5.267865 7.825232 6.357892 7.561302 39 H 8.745055 6.945648 9.631570 8.025272 9.311008 40 H 11.157985 10.231112 12.393778 11.563097 12.578301 41 H 11.162392 9.422326 12.094466 10.502111 11.793586 42 H 9.288485 8.601769 10.444536 9.837341 10.692769 43 H 2.915977 4.304286 4.246652 5.302439 5.276821 44 H 9.947484 8.449340 10.720989 9.341957 10.443067 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399631 3.328941 0.000000 34 H 9.947825 2.561954 1.782522 0.000000 35 H 8.227299 3.061646 4.270111 4.699879 0.000000 36 H 9.963692 2.502273 4.748161 4.521656 1.777465 37 H 9.003274 2.488042 4.909278 4.831444 1.774747 38 H 8.741820 4.038729 2.568322 3.507204 3.450933 39 H 10.468000 4.301452 4.513823 4.670689 3.444670 40 H 13.943340 4.520776 6.127508 4.696193 6.453134 41 H 12.943783 5.786144 6.577151 6.217227 5.484370 42 H 12.001864 4.678402 3.636345 2.534594 6.707236 43 H 6.618870 5.166485 4.632379 5.207305 5.932832 44 H 11.474009 6.864977 4.778354 5.186518 7.124871 45 H 4.587330 6.825714 5.997497 7.007491 6.639654 46 H 4.600625 5.592875 4.469378 5.940876 3.822460 47 H 2.674412 8.950988 7.787423 9.076070 8.139435 48 H 2.673186 8.068167 6.702884 8.301883 6.074580 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964132 4.801384 0.000000 39 H 3.096289 4.633122 2.389499 0.000000 40 H 4.974704 6.200469 5.988232 4.955803 0.000000 41 H 4.460775 6.230385 4.724364 2.501723 4.297704 42 H 6.205024 6.991424 4.582133 5.346069 4.212812 43 H 6.842649 5.654771 6.600744 8.272178 9.365797 44 H 7.148666 8.296916 3.767893 4.598409 6.605090 45 H 7.950917 6.661145 7.482249 9.248847 11.196944 46 H 5.533720 4.945323 4.346731 5.923818 9.469193 47 H 9.689199 8.460560 8.859435 10.691151 13.301589 48 H 7.840835 7.199076 6.450512 8.003919 11.903149 41 42 43 44 45 41 H 0.000000 42 H 6.127685 0.000000 43 H 10.431287 7.513840 0.000000 44 H 5.502431 4.168940 9.341230 0.000000 45 H 11.600560 9.311161 2.266873 10.393100 0.000000 46 H 8.400480 8.023841 4.774198 7.656094 4.295454 47 H 13.147585 11.272119 4.702547 11.668182 2.461195 48 H 10.446478 10.257099 6.322325 9.331799 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894087 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302101390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1310. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2631 2174. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 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 0.000000781 -0.000003147 -0.000002011 2 9 0.000000516 -0.000002417 -0.000000125 3 9 -0.000000306 0.000001279 0.000000666 4 8 -0.000000331 0.000001407 0.000000683 5 7 0.000000039 -0.000001187 0.000003185 6 7 0.000000050 -0.000000188 -0.000001559 7 7 -0.000000263 0.000000265 0.000003895 8 7 -0.000000030 -0.000001306 0.000005327 9 7 -0.000000524 0.000002745 -0.000001142 10 6 -0.000000002 -0.000000003 0.000000257 11 6 0.000000206 -0.000000429 -0.000001536 12 6 0.000000229 -0.000001455 0.000001475 13 6 -0.000000087 0.000000361 0.000000386 14 6 -0.000000042 0.000001024 -0.000002737 15 6 0.000000348 -0.000001096 -0.000001683 16 6 0.000000158 -0.000000876 0.000000192 17 6 -0.000000457 0.000001922 0.000000664 18 6 0.000000368 -0.000001114 -0.000001719 19 6 0.000000104 -0.000000604 0.000000250 20 6 -0.000000525 0.000002254 0.000000790 21 6 0.000000112 -0.000001922 0.000003913 22 6 0.000000687 -0.000002784 -0.000001900 23 6 -0.000000233 0.000000984 0.000000574 24 6 0.000000223 -0.000000305 -0.000001601 25 6 -0.000000383 0.000000126 0.000005301 26 6 0.000000334 -0.000001120 -0.000002033 27 6 -0.000000218 0.000001307 -0.000001076 28 6 0.000000152 -0.000000368 -0.000001845 29 6 -0.000000407 0.000002106 -0.000000986 30 6 -0.000000188 0.000001280 -0.000001383 31 6 -0.000000296 0.000002108 -0.000001282 32 1 0.000000412 -0.000001426 -0.000001911 33 1 0.000000202 -0.000001426 0.000001590 34 1 0.000000470 -0.000002582 0.000001041 35 1 -0.000000273 0.000002001 -0.000002394 36 1 -0.000000142 0.000001475 -0.000002686 37 1 0.000000107 0.000000662 -0.000004022 38 1 -0.000000442 0.000001544 0.000001884 39 1 -0.000000651 0.000002905 0.000000842 40 1 0.000000330 -0.000001597 0.000000102 41 1 -0.000000787 0.000003481 0.000001022 42 1 0.000000452 -0.000003138 0.000003451 43 1 0.000000910 -0.000003737 -0.000002078 44 1 -0.000000594 0.000001023 0.000006237 45 1 0.000000653 -0.000002366 -0.000002458 46 1 -0.000000355 0.000001944 -0.000000776 47 1 0.000000356 -0.000000975 -0.000002223 48 1 -0.000000662 0.000003365 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000016 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -2.68D-11 DEPred=-4.30D-11 R= 6.24D-01 Trust test= 6.24D-01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.66747237D-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: 0.85947 0.14053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 -0.00000 -0.00000 -0.00000 3.29667 R2 3.24136 -0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R4 2.53304 -0.00000 -0.00000 0.00000 0.00000 2.53304 R5 2.65972 -0.00000 -0.00000 0.00000 0.00000 2.65972 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54936 0.00000 0.00000 -0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 -0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R10 2.44979 -0.00000 -0.00000 -0.00000 -0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R13 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 -0.00000 -0.00000 2.56159 R15 2.18841 -0.00000 -0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 -0.00000 -0.00000 -0.00000 2.93959 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89272 0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63361 0.00000 0.00000 -0.00000 -0.00000 2.63361 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 0.00000 0.00000 2.63073 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 -0.00000 -0.00000 2.04077 R40 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 0.00000 0.00000 -0.00000 0.00000 2.64726 R42 2.04187 -0.00000 -0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 -0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 -0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 -0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A3 2.09782 0.00000 -0.00000 0.00000 0.00000 2.09782 A4 1.91337 -0.00000 -0.00000 0.00000 0.00000 1.91337 A5 2.26350 -0.00000 -0.00000 0.00000 0.00000 2.26350 A6 1.95010 0.00000 0.00000 -0.00000 0.00000 1.95010 A7 1.79327 -0.00000 -0.00000 -0.00000 -0.00000 1.79327 A8 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A14 1.92837 -0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94108 0.00000 -0.00000 0.00000 0.00000 1.94108 A16 1.94884 -0.00000 -0.00000 0.00000 -0.00000 1.94884 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92106 0.00000 0.00000 -0.00000 0.00000 1.92106 A19 1.91095 -0.00000 0.00000 0.00000 0.00000 1.91095 A20 1.88191 0.00000 0.00000 -0.00000 -0.00000 1.88191 A21 1.92743 0.00000 -0.00000 0.00000 0.00000 1.92743 A22 1.89917 -0.00000 -0.00000 0.00000 0.00000 1.89917 A23 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A24 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A25 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95337 A26 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A27 2.13219 -0.00000 -0.00000 0.00000 0.00000 2.13219 A28 2.11554 0.00000 0.00000 -0.00000 -0.00000 2.11554 A29 2.03546 -0.00000 -0.00000 0.00000 0.00000 2.03546 A30 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91796 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 0.00000 -0.00000 0.00000 1.91861 A33 1.90302 -0.00000 -0.00000 0.00000 0.00000 1.90302 A34 1.89915 -0.00000 -0.00000 0.00000 0.00000 1.89915 A35 1.89553 -0.00000 -0.00000 0.00000 0.00000 1.89553 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11380 -0.00000 -0.00000 -0.00000 -0.00000 2.11380 A38 2.18060 -0.00000 0.00000 0.00000 0.00000 2.18060 A39 2.07456 -0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A41 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A42 2.12738 -0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A44 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A45 2.00346 -0.00000 -0.00000 0.00000 -0.00000 2.00346 A46 2.07644 0.00000 -0.00000 0.00000 0.00000 2.07644 A47 2.20326 -0.00000 0.00000 -0.00000 0.00000 2.20326 A48 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 A49 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11464 A50 2.12642 0.00000 0.00000 0.00000 0.00000 2.12642 A51 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12463 -0.00000 -0.00000 0.00000 0.00000 2.12463 A53 2.09171 0.00000 0.00000 -0.00000 0.00000 2.09171 A54 1.92501 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.051023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550202 2.613110 2 9 0 -3.555643 -0.925064 1.740155 3 9 0 -6.938562 -0.986904 -1.491884 4 8 0 -0.783424 0.307289 -1.221394 5 7 0 -2.204367 2.004699 0.784789 6 7 0 1.569346 -1.036720 0.238607 7 7 0 -1.995112 2.742742 -0.324932 8 7 0 -3.830438 3.466171 0.764854 9 7 0 8.697233 0.779542 -1.731515 10 6 0 -1.506737 -0.179287 -0.116398 11 6 0 -0.867490 -1.537576 0.291262 12 6 0 -1.388229 0.834173 1.047352 13 6 0 -2.976244 -0.397451 -0.489807 14 6 0 -0.783591 -2.491027 -0.903358 15 6 0 0.498884 -1.349166 0.899718 16 6 0 -3.934664 -0.764748 0.452944 17 6 0 -3.420150 -0.237131 -1.803064 18 6 0 2.669326 -0.932458 1.066501 19 6 0 -5.270032 -0.968948 0.152482 20 6 0 -4.751851 -0.432986 -2.158335 21 6 0 -3.307316 2.438464 1.413071 22 6 0 2.416521 -1.173428 2.389561 23 6 0 -5.651660 -0.795631 -1.169332 24 6 0 3.974136 -0.574150 0.479258 25 6 0 -2.994031 3.608054 -0.292394 26 6 0 5.158279 -0.666240 1.223030 27 6 0 4.034634 -0.132327 -0.848736 28 6 0 6.375589 -0.316932 0.660463 29 6 0 5.247483 0.217991 -1.422707 30 6 0 6.421313 0.127348 -0.666635 31 6 0 7.682004 0.488594 -1.256385 32 1 0 -1.519268 -1.969132 1.058044 33 1 0 -0.343981 1.144548 1.132555 34 1 0 -1.719504 0.407363 1.993881 35 1 0 -0.125529 -2.073262 -1.665983 36 1 0 -1.773741 -2.651104 -1.336017 37 1 0 -0.383467 -3.455169 -0.582688 38 1 0 -1.026872 1.242030 -1.341396 39 1 0 -2.694943 0.040110 -2.559029 40 1 0 -5.980308 -1.249805 0.919833 41 1 0 -5.093307 -0.309549 -3.178875 42 1 0 -3.675446 1.985360 2.323092 43 1 0 3.095858 -1.143123 3.228503 44 1 0 -3.115522 4.364843 -1.053979 45 1 0 5.135490 -1.024469 2.246401 46 1 0 3.117848 -0.065198 -1.422365 47 1 0 7.289728 -0.391399 1.238452 48 1 0 5.291194 0.562079 -2.449930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531024 4.239654 6.295540 0.000000 5 N 4.975605 3.364845 6.045290 2.987482 0.000000 6 N 2.561240 5.341595 8.682257 3.077904 4.877444 7 N 5.885742 4.489169 6.301565 2.864134 1.349064 8 N 7.045231 4.506625 5.880747 4.817469 2.186414 9 N 9.345177 12.848780 15.737085 9.506109 11.255118 10 C 3.802550 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569850 2.876208 6.369477 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826785 14 C 3.953188 4.138197 6.363366 2.816331 5.007993 15 C 1.744521 4.162378 7.820908 2.981153 4.309198 16 C 5.225501 1.351396 3.585403 3.725988 3.282360 17 C 6.219728 3.611927 3.610847 2.754461 3.633306 18 C 2.534987 6.261318 9.942827 4.323531 5.697292 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592816 21 C 5.820451 3.388506 5.775626 4.225203 1.341412 22 C 1.715252 6.012500 10.130054 5.046897 5.833385 23 C 7.480778 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642681 11.096970 5.128697 6.702068 25 C 7.009172 4.999583 6.173471 4.079813 2.086778 26 C 4.698377 8.733089 12.401901 6.498216 7.844394 27 C 4.972929 8.058728 11.025198 4.852404 6.794146 28 C 6.073655 10.008243 13.503632 7.428493 8.889379 29 C 6.290337 9.423657 12.245663 6.034927 7.974675 30 C 6.755901 10.316970 13.431637 7.228304 8.946141 31 C 8.189584 11.715903 14.696718 8.467442 10.208099 32 H 2.789339 2.387923 6.069239 3.304451 4.041702 33 H 3.266257 3.868752 7.410753 2.536768 2.078902 34 H 3.217814 2.282793 6.429083 3.350262 2.061184 35 H 4.400584 4.968482 6.901297 2.509484 5.192072 36 H 4.818518 3.951863 5.428557 3.121851 5.134175 37 H 3.891701 4.675439 7.063161 3.837187 5.915727 38 H 5.159556 4.537283 6.319721 0.973349 2.547316 39 H 6.419037 4.489471 4.494647 2.348309 3.909142 40 H 6.954451 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423315 42 H 5.678131 2.970645 5.834065 4.872688 2.128573 43 H 2.451377 6.819472 11.090358 6.078989 6.631207 44 H 7.964968 5.998667 6.591554 4.682996 3.127547 45 H 4.424012 8.706432 12.639578 6.988042 8.073764 46 H 4.904938 7.434809 10.098800 3.924164 6.122253 47 H 6.774502 10.870077 14.500124 8.468459 9.802292 48 H 7.116494 9.901259 12.364632 6.202838 8.290235 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050577 2.253753 0.000000 9 N 7.614917 10.961701 13.053443 0.000000 10 C 3.213022 2.969890 4.411979 10.375402 0.000000 11 C 2.488334 4.469043 5.834452 10.047119 1.555562 12 C 3.591874 2.427778 3.601611 10.461436 1.547727 13 C 4.647757 3.294027 4.151072 11.798188 1.531823 14 C 2.992558 5.403211 6.895971 10.063224 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534487 16 C 5.514893 4.082822 4.243681 12.912069 2.561590 17 C 5.450030 3.618735 4.525150 12.160169 2.551339 18 C 1.380664 6.099193 7.854034 6.862616 4.405227 19 C 6.840257 4.972893 4.702947 14.201802 3.854640 20 C 6.787294 4.587616 4.959583 13.510376 3.842477 21 C 6.102303 2.198889 1.322884 12.519970 3.526185 22 C 2.315815 6.493640 7.949216 7.761746 4.760263 23 C 7.360934 5.157851 5.022040 14.446036 4.320756 24 C 2.460670 6.876076 8.793016 5.387731 5.527268 25 C 6.533016 1.321992 1.355537 12.114339 4.072711 26 C 3.739891 8.073930 9.903725 4.831544 6.815690 27 C 2.842162 6.700614 8.798421 4.832249 5.589752 28 C 4.878117 8.966674 10.885116 3.509109 7.921712 29 C 4.226459 7.748204 9.886594 3.508771 6.890847 30 C 5.071104 8.820049 10.876364 2.595985 7.953035 31 C 6.475042 9.979748 12.061828 1.158054 9.283243 32 H 3.328725 4.933640 5.913542 10.941378 2.140798 33 H 3.036099 2.721162 4.204820 9.491032 2.159728 34 H 3.997862 3.302551 3.914442 11.069124 2.200615 35 H 2.752178 5.337382 7.093704 9.272752 2.809998 36 H 4.032606 5.492255 6.787099 11.025745 2.769231 37 H 3.215105 6.409207 7.848721 10.085222 3.494362 38 H 3.798613 2.054951 4.152478 9.742911 1.936758 39 H 5.212532 3.575636 4.906673 11.446101 2.725144 40 H 7.583321 5.776820 5.185209 15.052512 4.715148 41 H 7.523224 5.201950 5.603918 13.908989 4.717967 42 H 6.402023 3.226326 2.155210 13.075819 3.916645 43 H 3.358726 7.324263 8.676908 7.724883 5.770722 44 H 7.266062 2.101914 2.151016 12.363439 4.910841 45 H 4.092526 8.464580 10.136503 5.635981 7.100446 46 H 2.469927 5.935592 8.095256 5.651433 4.806803 47 H 5.842850 9.923471 11.779781 3.488965 8.902719 48 H 4.861742 7.896909 10.098156 3.487767 7.225432 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507547 2.889630 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840424 4.494163 17 C 3.548722 3.660774 1.395492 3.583429 4.888811 18 C 3.670999 4.425506 5.880543 4.269908 2.216366 19 C 4.441281 4.372692 2.449614 4.853832 5.829522 20 C 4.723230 4.816230 2.436807 4.643015 6.145021 21 C 4.797926 2.527923 3.431175 6.002908 5.394148 22 C 3.914102 4.506451 6.162371 4.777038 2.434717 23 C 5.056886 5.074129 2.788933 5.161706 6.512799 24 C 4.940130 5.573245 7.019836 5.312439 3.585361 25 C 5.598245 3.473894 4.010406 6.515989 6.180260 26 C 6.159327 6.718547 8.317243 6.569413 4.720262 27 C 5.225433 5.825523 7.025065 5.364862 4.127871 28 C 7.354487 7.858218 9.422653 7.643695 5.971466 29 C 6.588825 7.107289 8.299323 6.631919 5.513513 30 C 7.537652 8.026600 9.413861 7.669587 6.301485 31 C 8.921571 9.364601 10.722452 8.981596 7.721616 32 H 1.094993 2.806386 2.643635 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189940 2.642583 34 H 2.721695 1.089874 2.897555 4.203640 3.033782 35 H 2.160619 4.172502 3.509745 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750310 39 H 3.735349 3.917144 2.133605 3.577872 4.908518 40 H 5.159343 5.044444 3.426075 5.645399 6.479985 41 H 5.604233 5.735564 3.423560 5.339520 6.999166 42 H 4.942067 2.860788 3.752208 6.229835 5.529023 43 H 4.948849 5.364155 7.159070 5.825739 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037809 45 H 6.334163 6.888481 8.583718 6.863475 4.839122 46 H 4.581194 5.216618 6.173979 4.623336 3.728219 47 H 8.291629 8.766156 10.410432 8.612448 6.866412 48 H 7.060600 7.544515 8.550633 6.972542 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634551 6.767540 0.000000 19 C 1.383902 2.789585 7.991882 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402349 4.185100 6.870478 4.129382 4.804877 22 C 6.652447 7.247170 1.368381 8.008086 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911140 7.745840 1.475048 9.258364 9.116999 25 C 4.534503 4.153209 7.384880 5.130989 4.785570 26 C 9.126026 9.106636 2.508039 10.487487 10.473715 27 C 8.099633 7.516351 2.484433 9.395701 8.888631 28 C 10.322060 10.101080 3.778905 11.674916 11.479503 29 C 9.423146 8.687904 3.763852 10.700850 10.047468 30 C 10.454452 9.913562 4.266656 11.771167 11.286219 31 C 11.808457 11.139271 5.704570 13.109713 12.500543 32 H 2.766013 3.846962 4.314984 3.986056 4.811905 33 H 4.123140 4.470985 3.660374 5.449164 5.722577 34 H 2.941983 4.210030 4.681558 4.229803 5.209818 35 H 4.550997 3.774214 4.071747 5.567067 4.933129 36 H 3.380578 2.959064 5.335418 4.155638 3.803339 37 H 4.574046 4.589829 4.289923 5.531753 5.540670 38 H 3.962584 2.851110 4.918155 5.012435 4.165157 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335826 4.693591 7.095690 3.997772 5.204827 43 H 7.568034 8.282261 2.213722 8.915176 9.545096 44 H 5.408744 4.672482 8.125410 5.877652 5.188096 45 H 9.249413 9.498265 2.735433 10.614258 10.840252 46 H 7.331036 6.551329 2.673530 8.582159 7.912590 47 H 11.258037 11.134455 4.655150 12.619845 12.511575 48 H 9.762357 8.771811 4.633909 10.984357 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756482 8.826323 0.000000 24 C 7.935199 2.536642 9.768462 0.000000 25 C 2.091578 7.702566 5.217706 8.163432 0.000000 26 C 9.018957 3.022461 11.072259 1.401382 9.328786 27 C 8.101170 3.766796 9.714270 1.400870 7.981360 28 C 10.095408 4.404269 12.175057 2.421977 10.203099 29 C 9.282064 4.948108 10.949107 2.422059 8.982911 30 C 10.213357 5.202952 12.118633 2.791746 10.045102 31 C 11.475763 6.616687 13.395649 4.229677 11.164140 32 H 4.769702 4.230427 4.838902 5.697232 5.924830 33 H 3.245652 3.817518 6.102002 4.693278 3.888715 34 H 2.642699 4.445465 5.187963 5.972854 4.134719 35 H 6.321393 4.870232 5.693603 4.863811 6.510945 36 H 5.984399 5.798427 4.302187 6.375505 6.461835 37 H 6.875089 4.677664 5.930527 5.330732 7.535810 38 H 3.770804 5.622404 5.056711 5.623467 3.250875 39 H 4.680243 7.217221 3.372224 7.354259 4.237607 40 H 4.581648 8.524827 2.163075 9.987070 5.829763 41 H 5.641569 9.388891 2.141564 9.781128 5.299655 42 H 1.081186 6.862537 4.882248 8.274474 3.152496 43 H 7.558055 1.079927 9.796978 2.941674 8.488648 44 H 3.135929 8.551836 5.751156 8.775404 1.080509 45 H 9.163368 2.726807 11.317341 2.162018 9.695095 46 H 7.455920 4.031229 8.803512 2.146726 7.219743 47 H 10.969774 5.068014 13.169675 3.406306 11.139785 48 H 9.611346 5.890365 11.100872 3.406729 9.087237 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152682 8.075679 7.531703 8.391816 33 H 5.793273 4.972746 6.892853 6.217101 7.073966 34 H 7.003623 6.440640 8.236087 7.761949 8.569111 35 H 6.184233 4.662841 7.124716 5.846220 6.978720 36 H 7.651230 6.349717 8.708954 7.585303 8.679101 37 H 6.461400 5.534590 7.555051 6.775348 7.690677 38 H 6.962318 5.267867 7.825230 6.357893 7.561302 39 H 8.745055 6.945650 9.631571 8.025273 9.311009 40 H 11.157984 10.231113 12.393777 11.563097 12.578300 41 H 11.162392 9.422328 12.094467 10.502113 11.793587 42 H 9.288478 8.601769 10.444529 9.837341 10.692765 43 H 2.915977 4.304287 4.246652 5.302440 5.276822 44 H 9.947479 8.449343 10.720985 9.341959 10.443066 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399628 3.328941 0.000000 34 H 9.947823 2.561954 1.782522 0.000000 35 H 8.227300 3.061646 4.270110 4.699879 0.000000 36 H 9.963692 2.502274 4.748161 4.521657 1.777465 37 H 9.003275 2.488042 4.909278 4.831444 1.774747 38 H 8.741820 4.038729 2.568322 3.507204 3.450933 39 H 10.468002 4.301451 4.513823 4.670689 3.444671 40 H 13.943340 4.520776 6.127508 4.696193 6.453136 41 H 12.943785 5.786143 6.577151 6.217227 5.484372 42 H 12.001860 4.678403 3.636344 2.534594 6.707238 43 H 6.618871 5.166485 4.632379 5.207304 5.932832 44 H 11.474007 6.864977 4.778354 5.186518 7.124872 45 H 4.587330 6.825715 5.997491 7.007485 6.639657 46 H 4.600625 5.592874 4.469381 5.940878 3.822456 47 H 2.674412 8.950989 7.787417 9.076065 8.139438 48 H 2.673186 8.068166 6.702886 8.301884 6.074577 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964131 4.801384 0.000000 39 H 3.096288 4.633122 2.389498 0.000000 40 H 4.974706 6.200470 5.988232 4.955803 0.000000 41 H 4.460775 6.230385 4.724364 2.501723 4.297704 42 H 6.205026 6.991426 4.582134 5.346071 4.212815 43 H 6.842649 5.654771 6.600745 8.272179 9.365796 44 H 7.148666 8.296917 3.767894 4.598410 6.605089 45 H 7.950921 6.661151 7.482247 9.248847 11.196943 46 H 5.533716 4.945318 4.346736 5.923820 9.469194 47 H 9.689202 8.460565 8.859433 10.691151 13.301588 48 H 7.840833 7.199073 6.450515 8.003920 11.903150 41 42 43 44 45 41 H 0.000000 42 H 6.127689 0.000000 43 H 10.431287 7.513837 0.000000 44 H 5.502432 4.168940 9.341230 0.000000 45 H 11.600561 9.311152 2.266870 10.393093 0.000000 46 H 8.400482 8.023845 4.774199 7.656101 4.295454 47 H 13.147586 11.272111 4.702546 11.668175 2.461195 48 H 10.446480 10.257100 6.322327 9.331804 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617342 0.0598185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6302039999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2792.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1447 732. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88255287 A.U. after 2 cycles NFock= 2 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 0.000000781 -0.000003160 -0.000002024 2 9 0.000000527 -0.000002422 -0.000000104 3 9 -0.000000278 0.000001276 0.000000668 4 8 -0.000000312 0.000001387 0.000000690 5 7 0.000000078 -0.000001225 0.000003274 6 7 0.000000020 -0.000000223 -0.000001557 7 7 -0.000000211 0.000000379 0.000003827 8 7 0.000000044 -0.000001369 0.000005314 9 7 -0.000000534 0.000002730 -0.000001144 10 6 0.000000015 0.000000005 0.000000223 11 6 0.000000249 -0.000000445 -0.000001520 12 6 0.000000262 -0.000001513 0.000001474 13 6 -0.000000028 0.000000380 0.000000410 14 6 -0.000000040 0.000001046 -0.000002720 15 6 0.000000327 -0.000001068 -0.000001681 16 6 0.000000110 -0.000000889 0.000000220 17 6 -0.000000496 0.000001925 0.000000597 18 6 0.000000437 -0.000001126 -0.000001728 19 6 0.000000084 -0.000000608 0.000000230 20 6 -0.000000533 0.000002251 0.000000806 21 6 -0.000000052 -0.000001842 0.000003878 22 6 0.000000661 -0.000002746 -0.000001915 23 6 -0.000000234 0.000000987 0.000000568 24 6 0.000000260 -0.000000300 -0.000001591 25 6 -0.000000450 0.000000110 0.000005325 26 6 0.000000273 -0.000001156 -0.000002063 27 6 -0.000000227 0.000001330 -0.000001014 28 6 0.000000149 -0.000000437 -0.000001789 29 6 -0.000000491 0.000002158 -0.000001029 30 6 -0.000000227 0.000001263 -0.000001354 31 6 -0.000000191 0.000002146 -0.000001326 32 1 0.000000403 -0.000001423 -0.000001914 33 1 0.000000204 -0.000001420 0.000001585 34 1 0.000000461 -0.000002579 0.000001059 35 1 -0.000000277 0.000001998 -0.000002399 36 1 -0.000000152 0.000001473 -0.000002689 37 1 0.000000106 0.000000664 -0.000004024 38 1 -0.000000457 0.000001548 0.000001892 39 1 -0.000000650 0.000002910 0.000000840 40 1 0.000000332 -0.000001597 0.000000099 41 1 -0.000000778 0.000003479 0.000001031 42 1 0.000000470 -0.000003154 0.000003449 43 1 0.000000912 -0.000003732 -0.000002070 44 1 -0.000000580 0.000001010 0.000006244 45 1 0.000000664 -0.000002398 -0.000002483 46 1 -0.000000355 0.000001984 -0.000000768 47 1 0.000000379 -0.000001013 -0.000002239 48 1 -0.000000654 0.000003405 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001716 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 0.000000053 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 3.05D-11 DEPred=-1.05D-12 R=-2.90D+01 Trust test=-2.90D+01 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00270 0.00316 0.00484 0.00602 Eigenvalues --- 0.00899 0.00939 0.01311 0.01494 0.01494 Eigenvalues --- 0.01579 0.01846 0.01983 0.02093 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02197 Eigenvalues --- 0.02203 0.02211 0.02216 0.02234 0.02241 Eigenvalues --- 0.02272 0.02279 0.02289 0.02310 0.02477 Eigenvalues --- 0.02502 0.02634 0.02793 0.02930 0.04073 Eigenvalues --- 0.04880 0.05139 0.05308 0.05630 0.05701 Eigenvalues --- 0.05730 0.05866 0.06541 0.06721 0.07166 Eigenvalues --- 0.07776 0.08430 0.08807 0.09270 0.12335 Eigenvalues --- 0.14385 0.15018 0.15339 0.15920 0.15979 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16049 0.16106 0.16282 0.17309 Eigenvalues --- 0.17622 0.20146 0.20511 0.21075 0.21980 Eigenvalues --- 0.22480 0.22755 0.23089 0.23720 0.24091 Eigenvalues --- 0.24260 0.24497 0.24912 0.24989 0.25185 Eigenvalues --- 0.25449 0.25954 0.26414 0.26870 0.27951 Eigenvalues --- 0.28587 0.28988 0.29830 0.31051 0.31524 Eigenvalues --- 0.32545 0.33645 0.34017 0.34373 0.34562 Eigenvalues --- 0.34577 0.34685 0.34928 0.35123 0.35239 Eigenvalues --- 0.35466 0.35485 0.35572 0.35615 0.35655 Eigenvalues --- 0.35706 0.35764 0.35945 0.36247 0.36593 Eigenvalues --- 0.37108 0.40114 0.41062 0.42150 0.42662 Eigenvalues --- 0.43153 0.43404 0.44305 0.45983 0.46229 Eigenvalues --- 0.46660 0.46890 0.47285 0.47534 0.47720 Eigenvalues --- 0.48338 0.49509 0.50187 0.50835 0.52289 Eigenvalues --- 0.52942 0.53266 0.55351 0.56529 0.60671 Eigenvalues --- 0.63670 0.66096 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-5.91402614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06676509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00000 0.00000 0.00000 0.00000 3.29667 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R4 2.53304 -0.00000 0.00000 -0.00000 -0.00000 2.53304 R5 2.65972 -0.00000 0.00000 -0.00000 -0.00000 2.65972 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R8 2.74183 0.00000 0.00000 0.00000 0.00000 2.74183 R9 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R10 2.44979 -0.00000 0.00000 0.00000 0.00000 2.44979 R11 2.60908 0.00000 0.00000 0.00000 0.00000 2.60908 R12 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R13 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R14 2.56159 -0.00000 0.00000 0.00000 0.00000 2.56159 R15 2.18841 -0.00000 0.00000 -0.00000 -0.00000 2.18841 R16 2.93959 -0.00000 0.00000 0.00000 0.00000 2.93959 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89473 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89272 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63361 0.00000 0.00000 0.00000 0.00000 2.63361 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63073 -0.00000 0.00000 -0.00000 -0.00000 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R40 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R41 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R42 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04187 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71730 0.00000 0.00000 0.00000 0.00000 2.71730 A1 1.56117 0.00000 0.00000 0.00000 0.00000 1.56117 A2 1.87576 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00001 0.00001 0.02103 D103 0.00803 -0.00000 0.00000 0.00000 0.00000 0.00803 D104 -3.12063 0.00000 0.00000 0.00001 0.00001 -3.12063 D105 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12441 -0.00000 0.00000 -0.00001 -0.00001 3.12440 D112 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D124 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.189826D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7445 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7153 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3514 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3404 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4075 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3491 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4509 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3414 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2964 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3807 -DE/DX = 0.0 ! ! R12 R(7,25) 1.322 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3229 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3555 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1581 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5556 -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) 1.5308 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5075 -DE/DX = 0.0 ! ! R21 R(11,32) 1.095 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0927 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3936 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3955 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0923 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3839 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3921 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0836 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3684 -DE/DX = 0.0 ! ! R33 R(18,24) 1.475 -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) 1.4014 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4009 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0805 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0845 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0835 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4002 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3992 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0842 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4379 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4486 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4729 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1963 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.6278 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.6889 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7324 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7467 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6792 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2432 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9412 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.54 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0749 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4965 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4875 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2154 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6604 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.442 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0686 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4896 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.8256 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4338 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8146 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5851 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5294 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9199 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.511 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.1654 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.2115 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.623 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.891 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5303 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9281 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0348 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8135 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6057 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9489 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1117 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.9391 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8632 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3824 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7526 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8901 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.2304 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8776 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7896 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9714 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2375 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0053 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1597 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.835 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4215 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7323 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8462 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.2948 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.593 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.1107 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.079 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8714 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0473 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4091 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2837 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3072 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.3457 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4867 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1676 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6404 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7397 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6191 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6798 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3165 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9996 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.6503 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0035 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.346 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.5657 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4622 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9711 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.584 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5017 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9142 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.3512 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8054 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.8432 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0092 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.002 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3562 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.8205 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3506 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1425 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -166.1853 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -47.0749 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 74.5089 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5468 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8019 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.4322 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.5942 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.157 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.6755 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.2981 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.7353 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1348 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2789 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9802 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.4334 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2521 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.9325 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.03 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6163 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2323 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4692 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9159 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5211 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.419 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8859 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.2423 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.1402 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.4323 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6203 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.2378 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.1896 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7318 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.8857 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.4583 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.9381 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.2614 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.2301 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.7337 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.0668 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.9019 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.6776 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8771 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.1542 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.3404 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.7279 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.7251 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.2066 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.6743 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.3941 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.3697 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -57.0182 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.8967 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.9179 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.6942 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.8157 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2781 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.334 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5445 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.679 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.518 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.2909 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5121 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.9116 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.8914 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4343 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9318 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6311 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1336 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9377 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4406 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0024 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4947 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6763 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.2312 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1719 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7356 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0798 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.8896 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5688 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4006 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2952 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1445 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8464 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.4066 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.4363 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.5674 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.0295 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.9668 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9686 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.081 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1246 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8259 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9108 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0392 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1192 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9308 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.5362 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.205 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4601 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7987 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6341 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2003 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3622 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8033 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2535 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8787 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.015 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6102 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0602 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8412 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8924 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.009 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0551 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.876 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5719 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2489 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1513 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9721 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9467 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1259 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758161 -1.550202 2.613110 2 9 0 -3.555643 -0.925064 1.740155 3 9 0 -6.938562 -0.986904 -1.491884 4 8 0 -0.783424 0.307289 -1.221394 5 7 0 -2.204367 2.004699 0.784789 6 7 0 1.569346 -1.036720 0.238607 7 7 0 -1.995112 2.742742 -0.324932 8 7 0 -3.830438 3.466171 0.764854 9 7 0 8.697233 0.779542 -1.731515 10 6 0 -1.506737 -0.179287 -0.116398 11 6 0 -0.867490 -1.537576 0.291262 12 6 0 -1.388229 0.834173 1.047352 13 6 0 -2.976244 -0.397451 -0.489807 14 6 0 -0.783591 -2.491027 -0.903358 15 6 0 0.498884 -1.349166 0.899718 16 6 0 -3.934664 -0.764748 0.452944 17 6 0 -3.420150 -0.237131 -1.803064 18 6 0 2.669326 -0.932458 1.066501 19 6 0 -5.270032 -0.968948 0.152482 20 6 0 -4.751851 -0.432986 -2.158335 21 6 0 -3.307316 2.438464 1.413071 22 6 0 2.416521 -1.173428 2.389561 23 6 0 -5.651660 -0.795631 -1.169332 24 6 0 3.974136 -0.574150 0.479258 25 6 0 -2.994031 3.608054 -0.292394 26 6 0 5.158279 -0.666240 1.223030 27 6 0 4.034634 -0.132327 -0.848736 28 6 0 6.375589 -0.316932 0.660463 29 6 0 5.247483 0.217991 -1.422707 30 6 0 6.421313 0.127348 -0.666635 31 6 0 7.682004 0.488594 -1.256385 32 1 0 -1.519268 -1.969132 1.058044 33 1 0 -0.343981 1.144548 1.132555 34 1 0 -1.719504 0.407363 1.993881 35 1 0 -0.125529 -2.073262 -1.665983 36 1 0 -1.773741 -2.651104 -1.336017 37 1 0 -0.383467 -3.455169 -0.582688 38 1 0 -1.026872 1.242030 -1.341396 39 1 0 -2.694943 0.040110 -2.559029 40 1 0 -5.980308 -1.249805 0.919833 41 1 0 -5.093307 -0.309549 -3.178875 42 1 0 -3.675446 1.985360 2.323092 43 1 0 3.095858 -1.143123 3.228503 44 1 0 -3.115522 4.364843 -1.053979 45 1 0 5.135490 -1.024469 2.246401 46 1 0 3.117848 -0.065198 -1.422365 47 1 0 7.289728 -0.391399 1.238452 48 1 0 5.291194 0.562079 -2.449930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445419 0.000000 3 F 8.741157 4.679107 0.000000 4 O 4.531024 4.239654 6.295540 0.000000 5 N 4.975605 3.364845 6.045290 2.987482 0.000000 6 N 2.561240 5.341595 8.682257 3.077904 4.877444 7 N 5.885742 4.489169 6.301565 2.864134 1.349064 8 N 7.045231 4.506625 5.880747 4.817469 2.186414 9 N 9.345177 12.848780 15.737085 9.506109 11.255118 10 C 3.802550 2.863737 5.661177 1.407464 2.463457 11 C 2.834410 3.114583 6.351438 2.387200 3.818183 12 C 3.569850 2.876208 6.369477 2.406368 1.450914 13 C 4.990261 2.363643 4.129355 2.416679 2.826785 14 C 3.953188 4.138197 6.363366 2.816331 5.007993 15 C 1.744521 4.162378 7.820908 2.981153 4.309198 16 C 5.225501 1.351396 3.585403 3.725988 3.282360 17 C 6.219728 3.611927 3.610847 2.754461 3.633306 18 C 2.534987 6.261318 9.942827 4.323531 5.697292 19 C 6.536946 2.337041 2.342702 4.862712 4.317486 20 C 7.373946 4.107466 2.352166 4.144186 4.592816 21 C 5.820451 3.388506 5.775626 4.225203 1.341412 22 C 1.715252 6.012500 10.130054 5.046897 5.833385 23 C 7.480778 3.588196 1.340426 4.991879 4.852243 24 C 3.981017 7.642681 11.096970 5.128697 6.702068 25 C 7.009172 4.999583 6.173471 4.079813 2.086778 26 C 4.698377 8.733089 12.401901 6.498216 7.844394 27 C 4.972929 8.058728 11.025198 4.852404 6.794146 28 C 6.073655 10.008243 13.503632 7.428493 8.889379 29 C 6.290337 9.423657 12.245663 6.034927 7.974675 30 C 6.755901 10.316970 13.431637 7.228304 8.946141 31 C 8.189584 11.715903 14.696718 8.467442 10.208099 32 H 2.789339 2.387923 6.069239 3.304451 4.041702 33 H 3.266257 3.868752 7.410753 2.536768 2.078902 34 H 3.217814 2.282793 6.429083 3.350262 2.061184 35 H 4.400584 4.968482 6.901297 2.509484 5.192072 36 H 4.818518 3.951863 5.428557 3.121851 5.134175 37 H 3.891701 4.675439 7.063161 3.837187 5.915727 38 H 5.159556 4.537283 6.319721 0.973349 2.547316 39 H 6.419037 4.489471 4.494647 2.348309 3.909142 40 H 6.954451 2.580191 2.608400 5.832409 4.986758 41 H 8.326222 5.190388 2.590311 4.773605 5.423315 42 H 5.678131 2.970645 5.834065 4.872688 2.128573 43 H 2.451377 6.819472 11.090358 6.078989 6.631207 44 H 7.964968 5.998667 6.591554 4.682996 3.127547 45 H 4.424012 8.706432 12.639578 6.988042 8.073764 46 H 4.904938 7.434809 10.098800 3.924164 6.122253 47 H 6.774502 10.870077 14.500124 8.468459 9.802292 48 H 7.116494 9.901259 12.364632 6.202838 8.290235 6 7 8 9 10 6 N 0.000000 7 N 5.225636 0.000000 8 N 7.050577 2.253753 0.000000 9 N 7.614917 10.961701 13.053443 0.000000 10 C 3.213022 2.969890 4.411979 10.375402 0.000000 11 C 2.488334 4.469043 5.834452 10.047119 1.555562 12 C 3.591874 2.427778 3.601611 10.461436 1.547727 13 C 4.647757 3.294027 4.151072 11.798188 1.531823 14 C 2.992558 5.403211 6.895971 10.063224 2.546839 15 C 1.296372 4.946058 6.476781 8.869482 2.534487 16 C 5.514893 4.082822 4.243681 12.912069 2.561590 17 C 5.450030 3.618735 4.525150 12.160169 2.551339 18 C 1.380664 6.099193 7.854034 6.862616 4.405227 19 C 6.840257 4.972893 4.702947 14.201802 3.854640 20 C 6.787294 4.587616 4.959583 13.510376 3.842477 21 C 6.102303 2.198889 1.322884 12.519970 3.526185 22 C 2.315815 6.493640 7.949216 7.761746 4.760263 23 C 7.360934 5.157851 5.022040 14.446036 4.320756 24 C 2.460670 6.876076 8.793016 5.387731 5.527268 25 C 6.533016 1.321992 1.355537 12.114339 4.072711 26 C 3.739891 8.073930 9.903725 4.831544 6.815690 27 C 2.842162 6.700614 8.798421 4.832249 5.589752 28 C 4.878117 8.966674 10.885116 3.509109 7.921712 29 C 4.226459 7.748204 9.886594 3.508771 6.890847 30 C 5.071104 8.820049 10.876364 2.595985 7.953035 31 C 6.475042 9.979748 12.061828 1.158054 9.283243 32 H 3.328725 4.933640 5.913542 10.941378 2.140798 33 H 3.036099 2.721162 4.204820 9.491032 2.159728 34 H 3.997862 3.302551 3.914442 11.069124 2.200615 35 H 2.752178 5.337382 7.093704 9.272752 2.809998 36 H 4.032606 5.492255 6.787099 11.025745 2.769231 37 H 3.215105 6.409207 7.848721 10.085222 3.494362 38 H 3.798613 2.054951 4.152478 9.742911 1.936758 39 H 5.212532 3.575636 4.906673 11.446101 2.725144 40 H 7.583321 5.776820 5.185209 15.052512 4.715148 41 H 7.523224 5.201950 5.603918 13.908989 4.717967 42 H 6.402023 3.226326 2.155210 13.075819 3.916645 43 H 3.358726 7.324263 8.676908 7.724883 5.770722 44 H 7.266062 2.101914 2.151016 12.363439 4.910841 45 H 4.092526 8.464580 10.136503 5.635981 7.100446 46 H 2.469927 5.935592 8.095256 5.651433 4.806803 47 H 5.842850 9.923471 11.779781 3.488965 8.902719 48 H 4.861742 7.896909 10.098156 3.487767 7.225432 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521269 2.530128 0.000000 14 C 1.530759 3.902282 3.059708 0.000000 15 C 1.507547 2.889630 3.861743 2.489913 0.000000 16 C 3.167169 3.064996 1.393648 3.840424 4.494163 17 C 3.548722 3.660774 1.395492 3.583429 4.888811 18 C 3.670999 4.425506 5.880543 4.269908 2.216366 19 C 4.441281 4.372692 2.449614 4.853832 5.829522 20 C 4.723230 4.816230 2.436807 4.643015 6.145021 21 C 4.797926 2.527923 3.431175 6.002908 5.394148 22 C 3.914102 4.506451 6.162371 4.777038 2.434717 23 C 5.056886 5.074129 2.788933 5.161706 6.512799 24 C 4.940130 5.573245 7.019836 5.312439 3.585361 25 C 5.598245 3.473894 4.010406 6.515989 6.180260 26 C 6.159327 6.718547 8.317243 6.569413 4.720262 27 C 5.225433 5.825523 7.025065 5.364862 4.127871 28 C 7.354487 7.858218 9.422653 7.643695 5.971466 29 C 6.588825 7.107289 8.299323 6.631919 5.513513 30 C 7.537652 8.026600 9.413861 7.669587 6.301485 31 C 8.921571 9.364601 10.722452 8.981596 7.721616 32 H 1.094993 2.806386 2.643635 2.158864 2.117159 33 H 2.859305 1.092724 3.455232 4.189940 2.642583 34 H 2.721695 1.089874 2.897555 4.203640 3.033782 35 H 2.160619 4.172502 3.509745 1.090490 2.738070 36 H 2.170086 4.239837 2.690918 1.092345 3.443600 37 H 2.162228 4.697343 4.010083 1.092016 2.722374 38 H 3.227567 2.450111 2.685731 3.766534 3.750310 39 H 3.735349 3.917144 2.133605 3.577872 4.908518 40 H 5.159343 5.044444 3.426075 5.645399 6.479985 41 H 5.604233 5.735564 3.423560 5.339520 6.999166 42 H 4.942067 2.860788 3.752208 6.229835 5.529023 43 H 4.948849 5.364155 7.159070 5.825739 3.494276 44 H 6.457699 4.456991 4.797617 7.243172 7.037809 45 H 6.334163 6.888481 8.583718 6.863475 4.839122 46 H 4.581194 5.216618 6.173979 4.623336 3.728219 47 H 8.291629 8.766156 10.410432 8.612448 6.866412 48 H 7.060600 7.544515 8.550633 6.972542 6.151360 16 17 18 19 20 16 C 0.000000 17 C 2.373326 0.000000 18 C 6.634551 6.767540 0.000000 19 C 1.383902 2.789585 7.991882 0.000000 20 C 2.756200 1.392122 8.106966 2.428094 0.000000 21 C 3.402349 4.185100 6.870478 4.129382 4.804877 22 C 6.652447 7.247170 1.368381 8.008086 8.521570 23 C 2.362373 2.386038 8.617220 1.386676 1.385386 24 C 7.911140 7.745840 1.475048 9.258364 9.116999 25 C 4.534503 4.153209 7.384880 5.130989 4.785570 26 C 9.126026 9.106636 2.508039 10.487487 10.473715 27 C 8.099633 7.516351 2.484433 9.395701 8.888631 28 C 10.322060 10.101080 3.778905 11.674916 11.479503 29 C 9.423146 8.687904 3.763852 10.700850 10.047468 30 C 10.454452 9.913562 4.266656 11.771167 11.286219 31 C 11.808457 11.139271 5.704570 13.109713 12.500543 32 H 2.766013 3.846962 4.314984 3.986056 4.811905 33 H 4.123140 4.470985 3.660374 5.449164 5.722577 34 H 2.941983 4.210030 4.681558 4.229803 5.209818 35 H 4.550997 3.774214 4.071747 5.567067 4.933129 36 H 3.380578 2.959064 5.335418 4.155638 3.803339 37 H 4.574046 4.589829 4.289923 5.531753 5.540670 38 H 3.962584 2.851110 4.918155 5.012435 4.165157 39 H 3.355098 1.083637 6.547193 3.873186 2.148312 40 H 2.153584 3.872220 8.656696 1.082682 3.413417 41 H 3.839240 2.167384 8.869594 3.400585 1.083204 42 H 3.335826 4.693591 7.095690 3.997772 5.204827 43 H 7.568034 8.282261 2.213722 8.915176 9.545096 44 H 5.408744 4.672482 8.125410 5.877652 5.188096 45 H 9.249413 9.498265 2.735433 10.614258 10.840252 46 H 7.331036 6.551329 2.673530 8.582159 7.912590 47 H 11.258037 11.134455 4.655150 12.619845 12.511575 48 H 9.762357 8.771811 4.633909 10.984357 10.096432 21 22 23 24 25 21 C 0.000000 22 C 6.838245 0.000000 23 C 4.756482 8.826323 0.000000 24 C 7.935199 2.536642 9.768462 0.000000 25 C 2.091578 7.702566 5.217706 8.163432 0.000000 26 C 9.018957 3.022461 11.072259 1.401382 9.328786 27 C 8.101170 3.766796 9.714270 1.400870 7.981360 28 C 10.095408 4.404269 12.175057 2.421977 10.203099 29 C 9.282064 4.948108 10.949107 2.422059 8.982911 30 C 10.213357 5.202952 12.118633 2.791746 10.045102 31 C 11.475763 6.616687 13.395649 4.229677 11.164140 32 H 4.769702 4.230427 4.838902 5.697232 5.924830 33 H 3.245652 3.817518 6.102002 4.693278 3.888715 34 H 2.642699 4.445465 5.187963 5.972854 4.134719 35 H 6.321393 4.870232 5.693603 4.863811 6.510945 36 H 5.984399 5.798427 4.302187 6.375505 6.461835 37 H 6.875089 4.677664 5.930527 5.330732 7.535810 38 H 3.770804 5.622404 5.056711 5.623467 3.250875 39 H 4.680243 7.217221 3.372224 7.354259 4.237607 40 H 4.581648 8.524827 2.163075 9.987070 5.829763 41 H 5.641569 9.388891 2.141564 9.781128 5.299655 42 H 1.081186 6.862537 4.882248 8.274474 3.152496 43 H 7.558055 1.079927 9.796978 2.941674 8.488648 44 H 3.135929 8.551836 5.751156 8.775404 1.080509 45 H 9.163368 2.726807 11.317341 2.162018 9.695095 46 H 7.455920 4.031229 8.803512 2.146726 7.219743 47 H 10.969774 5.068014 13.169675 3.406306 11.139785 48 H 9.611346 5.890365 11.100872 3.406729 9.087237 26 27 28 29 30 26 C 0.000000 27 C 2.416579 0.000000 28 C 1.385764 2.791385 0.000000 29 C 2.791011 1.386783 2.428654 0.000000 30 C 2.407461 2.407660 1.400237 1.399192 0.000000 31 C 3.721603 3.722234 2.455585 2.455154 1.437931 32 H 6.805467 6.152682 8.075679 7.531703 8.391816 33 H 5.793273 4.972746 6.892853 6.217101 7.073966 34 H 7.003623 6.440640 8.236087 7.761949 8.569111 35 H 6.184233 4.662841 7.124716 5.846220 6.978720 36 H 7.651230 6.349717 8.708954 7.585303 8.679101 37 H 6.461400 5.534590 7.555051 6.775348 7.690677 38 H 6.962318 5.267867 7.825230 6.357893 7.561302 39 H 8.745055 6.945650 9.631571 8.025273 9.311009 40 H 11.157984 10.231113 12.393777 11.563097 12.578300 41 H 11.162392 9.422328 12.094467 10.502113 11.793587 42 H 9.288478 8.601769 10.444529 9.837341 10.692765 43 H 2.915977 4.304287 4.246652 5.302440 5.276822 44 H 9.947479 8.449343 10.720985 9.341959 10.443066 45 H 1.084498 3.404067 2.133929 3.875384 3.386119 46 H 3.394514 1.083537 3.874844 2.148381 3.394272 47 H 2.149151 3.875449 1.084097 3.409382 2.156988 48 H 3.875186 2.150573 3.409269 1.084203 2.155528 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.399628 3.328941 0.000000 34 H 9.947823 2.561954 1.782522 0.000000 35 H 8.227300 3.061646 4.270110 4.699879 0.000000 36 H 9.963692 2.502274 4.748161 4.521657 1.777465 37 H 9.003275 2.488042 4.909278 4.831444 1.774747 38 H 8.741820 4.038729 2.568322 3.507204 3.450933 39 H 10.468002 4.301451 4.513823 4.670689 3.444671 40 H 13.943340 4.520776 6.127508 4.696193 6.453136 41 H 12.943785 5.786143 6.577151 6.217227 5.484372 42 H 12.001860 4.678403 3.636344 2.534594 6.707238 43 H 6.618871 5.166485 4.632379 5.207304 5.932832 44 H 11.474007 6.864977 4.778354 5.186518 7.124872 45 H 4.587330 6.825715 5.997491 7.007485 6.639657 46 H 4.600625 5.592874 4.469381 5.940878 3.822456 47 H 2.674412 8.950989 7.787417 9.076065 8.139438 48 H 2.673186 8.068166 6.702886 8.301884 6.074577 36 37 38 39 40 36 H 0.000000 37 H 1.773947 0.000000 38 H 3.964131 4.801384 0.000000 39 H 3.096288 4.633122 2.389498 0.000000 40 H 4.974706 6.200470 5.988232 4.955803 0.000000 41 H 4.460775 6.230385 4.724364 2.501723 4.297704 42 H 6.205026 6.991426 4.582134 5.346071 4.212815 43 H 6.842649 5.654771 6.600745 8.272179 9.365796 44 H 7.148666 8.296917 3.767894 4.598410 6.605089 45 H 7.950921 6.661151 7.482247 9.248847 11.196943 46 H 5.533716 4.945318 4.346736 5.923820 9.469194 47 H 9.689202 8.460565 8.859433 10.691151 13.301588 48 H 7.840833 7.199073 6.450515 8.003920 11.903150 41 42 43 44 45 41 H 0.000000 42 H 6.127689 0.000000 43 H 10.431287 7.513837 0.000000 44 H 5.502432 4.168940 9.341230 0.000000 45 H 11.600561 9.311152 2.266870 10.393093 0.000000 46 H 8.400482 8.023845 4.774199 7.656101 4.295454 47 H 13.147586 11.272111 4.702546 11.668175 2.461195 48 H 10.446480 10.257100 6.322327 9.331804 4.959526 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484512 4.302025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617342 0.0598185 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96716 -25.28566 -25.27383 -19.64733 -14.86415 Alpha occ. eigenvalues -- -14.80379 -14.77408 -14.77271 -14.76426 -10.65435 Alpha occ. eigenvalues -- -10.65009 -10.63696 -10.62763 -10.62715 -10.60809 Alpha occ. eigenvalues -- -10.60685 -10.60147 -10.60011 -10.59960 -10.59068 Alpha occ. eigenvalues -- -10.58498 -10.57952 -10.57863 -10.57782 -10.57394 Alpha occ. eigenvalues -- -10.57204 -10.57058 -10.56989 -10.56659 -10.56404 Alpha occ. eigenvalues -- -10.54066 -8.31340 -6.23309 -6.23087 -6.22907 Alpha occ. eigenvalues -- -1.38234 -1.37423 -1.21469 -1.16287 -1.08827 Alpha occ. eigenvalues -- -1.02507 -1.02424 -0.98722 -0.98510 -0.95985 Alpha occ. eigenvalues -- -0.92911 -0.90463 -0.89847 -0.87118 -0.86481 Alpha occ. eigenvalues -- -0.86386 -0.84256 -0.82206 -0.76505 -0.74386 Alpha occ. eigenvalues -- -0.72959 -0.72601 -0.72403 -0.71320 -0.69176 Alpha occ. eigenvalues -- -0.68480 -0.66911 -0.65421 -0.63881 -0.62880 Alpha occ. eigenvalues -- -0.62318 -0.61646 -0.60569 -0.59492 -0.57994 Alpha occ. eigenvalues -- -0.57564 -0.57121 -0.56567 -0.55473 -0.54617 Alpha occ. eigenvalues -- -0.53968 -0.53691 -0.52756 -0.52248 -0.51236 Alpha occ. eigenvalues -- -0.50982 -0.50712 -0.50355 -0.50067 -0.49325 Alpha occ. eigenvalues -- -0.48397 -0.47533 -0.47135 -0.46829 -0.46084 Alpha occ. eigenvalues -- -0.44851 -0.44846 -0.43876 -0.43384 -0.43084 Alpha occ. eigenvalues -- -0.42885 -0.42763 -0.42190 -0.41978 -0.41209 Alpha occ. eigenvalues -- -0.40230 -0.39659 -0.37307 -0.36496 -0.35687 Alpha occ. eigenvalues -- -0.35353 -0.34245 -0.34062 -0.33276 -0.32579 Alpha occ. eigenvalues -- -0.31875 -0.30437 -0.27893 Alpha virt. eigenvalues -- -0.03325 0.00476 0.01576 0.01936 0.02840 Alpha virt. eigenvalues -- 0.03983 0.05037 0.07782 0.07970 0.08788 Alpha virt. eigenvalues -- 0.12281 0.12780 0.13566 0.14448 0.15075 Alpha virt. eigenvalues -- 0.15838 0.16255 0.17121 0.17742 0.18467 Alpha virt. eigenvalues -- 0.18771 0.19133 0.19263 0.19782 0.20491 Alpha virt. eigenvalues -- 0.21087 0.21209 0.21474 0.22377 0.22900 Alpha virt. eigenvalues -- 0.23002 0.23615 0.24462 0.24697 0.25082 Alpha virt. eigenvalues -- 0.25615 0.26043 0.26516 0.27355 0.28806 Alpha virt. eigenvalues -- 0.29337 0.29575 0.29968 0.30974 0.31445 Alpha virt. eigenvalues -- 0.32895 0.33592 0.33900 0.34575 0.36285 Alpha virt. eigenvalues -- 0.36851 0.37154 0.38283 0.39416 0.40930 Alpha virt. eigenvalues -- 0.41696 0.42096 0.42945 0.44283 0.44688 Alpha virt. eigenvalues -- 0.47642 0.47873 0.48614 0.49696 0.52543 Alpha virt. eigenvalues -- 0.52923 0.54036 0.54169 0.54970 0.55870 Alpha virt. eigenvalues -- 0.56011 0.56240 0.56717 0.57233 0.58000 Alpha virt. eigenvalues -- 0.58337 0.58929 0.59159 0.59385 0.60409 Alpha virt. eigenvalues -- 0.60575 0.61513 0.61930 0.62507 0.62638 Alpha virt. eigenvalues -- 0.62904 0.63181 0.63738 0.63947 0.64456 Alpha virt. eigenvalues -- 0.65561 0.65681 0.66367 0.66536 0.67559 Alpha virt. eigenvalues -- 0.67875 0.69357 0.69791 0.69800 0.70248 Alpha virt. eigenvalues -- 0.70538 0.70846 0.71226 0.71526 0.72511 Alpha virt. eigenvalues -- 0.73270 0.74632 0.75290 0.76525 0.77069 Alpha virt. eigenvalues -- 0.77358 0.78253 0.78937 0.79570 0.80647 Alpha virt. eigenvalues -- 0.81141 0.82078 0.82767 0.83025 0.83315 Alpha virt. eigenvalues -- 0.83568 0.84163 0.84420 0.85107 0.85572 Alpha virt. eigenvalues -- 0.86471 0.87146 0.87448 0.87883 0.88271 Alpha virt. eigenvalues -- 0.88814 0.89093 0.89163 0.90235 0.90785 Alpha virt. eigenvalues -- 0.91294 0.91428 0.92383 0.92503 0.92829 Alpha virt. eigenvalues -- 0.93544 0.93972 0.94862 0.95115 0.95590 Alpha virt. eigenvalues -- 0.96552 0.97805 0.98021 0.99163 0.99824 Alpha virt. eigenvalues -- 1.00090 1.00912 1.02028 1.02487 1.03340 Alpha virt. eigenvalues -- 1.03915 1.04239 1.04958 1.05926 1.06921 Alpha virt. eigenvalues -- 1.08014 1.08671 1.09115 1.10891 1.12718 Alpha virt. eigenvalues -- 1.14087 1.15420 1.16476 1.17254 1.18465 Alpha virt. eigenvalues -- 1.19124 1.19903 1.20854 1.21123 1.21600 Alpha virt. eigenvalues -- 1.23053 1.23901 1.25438 1.27166 1.27357 Alpha virt. eigenvalues -- 1.27937 1.28721 1.29165 1.29983 1.31569 Alpha virt. eigenvalues -- 1.32077 1.32698 1.34377 1.35377 1.36695 Alpha virt. eigenvalues -- 1.37105 1.37830 1.38923 1.39618 1.41038 Alpha virt. eigenvalues -- 1.41647 1.42123 1.42391 1.43027 1.43364 Alpha virt. eigenvalues -- 1.43634 1.43754 1.44266 1.45135 1.45819 Alpha virt. eigenvalues -- 1.47715 1.48248 1.48817 1.49291 1.49323 Alpha virt. eigenvalues -- 1.50391 1.51575 1.52492 1.53848 1.54575 Alpha virt. eigenvalues -- 1.55785 1.56482 1.57194 1.57778 1.58517 Alpha virt. eigenvalues -- 1.61181 1.63425 1.65598 1.65956 1.67040 Alpha virt. eigenvalues -- 1.68170 1.70477 1.71473 1.72256 1.74244 Alpha virt. eigenvalues -- 1.76168 1.77031 1.78797 1.78859 1.79655 Alpha virt. eigenvalues -- 1.80704 1.80893 1.81879 1.82357 1.83874 Alpha virt. eigenvalues -- 1.84375 1.84841 1.85415 1.85793 1.86320 Alpha virt. eigenvalues -- 1.87409 1.87703 1.89101 1.89840 1.90354 Alpha virt. eigenvalues -- 1.91050 1.91498 1.92939 1.94511 1.95882 Alpha virt. eigenvalues -- 1.96055 1.96818 1.96931 1.97391 1.97608 Alpha virt. eigenvalues -- 1.98096 1.98407 1.99864 2.00203 2.00943 Alpha virt. eigenvalues -- 2.01159 2.01429 2.02765 2.03304 2.04322 Alpha virt. eigenvalues -- 2.05015 2.05270 2.05876 2.07897 2.09082 Alpha virt. eigenvalues -- 2.09173 2.09822 2.10373 2.10800 2.11847 Alpha virt. eigenvalues -- 2.12873 2.13545 2.14220 2.14541 2.15951 Alpha virt. eigenvalues -- 2.16468 2.16852 2.18835 2.19654 2.20158 Alpha virt. eigenvalues -- 2.21925 2.22323 2.24571 2.25092 2.26287 Alpha virt. eigenvalues -- 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-0.601001 5 N -0.297383 6 N -0.468694 7 N -0.329132 8 N -0.523183 9 N -0.521051 10 C 0.233154 11 C -0.127949 12 C -0.087466 13 C 0.000132 14 C -0.348056 15 C 0.040880 16 C 0.315905 17 C -0.150970 18 C 0.236405 19 C -0.220994 20 C -0.178334 21 C 0.271941 22 C -0.380981 23 C 0.348627 24 C 0.064355 25 C 0.213165 26 C -0.154882 27 C -0.148027 28 C -0.112626 29 C -0.106991 30 C 0.038873 31 C 0.260722 32 H 0.148467 33 H 0.186374 34 H 0.174542 35 H 0.150659 36 H 0.133083 37 H 0.138231 38 H 0.359917 39 H 0.161868 40 H 0.180517 41 H 0.166082 42 H 0.201208 43 H 0.203407 44 H 0.175626 45 H 0.157199 46 H 0.163954 47 H 0.173024 48 H 0.171890 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296707 2 F -0.303926 3 F -0.305270 4 O -0.241084 5 N -0.297383 6 N -0.468694 7 N -0.329132 8 N -0.523183 9 N -0.521051 10 C 0.233154 11 C 0.020518 12 C 0.273451 13 C 0.000132 14 C 0.073917 15 C 0.040880 16 C 0.315905 17 C 0.010898 18 C 0.236405 19 C -0.040477 20 C -0.012252 21 C 0.473149 22 C -0.177573 23 C 0.348627 24 C 0.064355 25 C 0.388791 26 C 0.002317 27 C 0.015927 28 C 0.060398 29 C 0.064899 30 C 0.038873 31 C 0.260722 Electronic spatial extent (au): = 17394.3929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8062 Y= -3.1526 Z= 5.3186 Tot= 7.8311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.9828 YY= -190.4550 ZZ= -165.6708 XY= -1.9886 XZ= 27.1872 YZ= -6.8797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9466 YY= 12.5812 ZZ= 37.3654 XY= -1.9886 XZ= 27.1872 YZ= -6.8797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -589.5013 YYY= 16.8578 ZZZ= -36.7136 XYY= 12.8881 XXY= -132.6149 XXZ= 230.0144 XZZ= -29.8459 YZZ= 13.9686 YYZ= -36.7722 XYZ= 22.7681 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25961.5551 YYYY= -2681.4542 ZZZZ= -1981.5805 XXXY= -333.4572 XXXZ= 1771.6114 YYYX= 489.1417 YYYZ= 20.6637 ZZZX= 94.8997 ZZZY= 110.0478 XXYY= -3855.6189 XXZZ= -3461.2762 YYZZ= -788.9170 XXYZ= 16.9935 YYXZ= 71.9528 ZZXY= 19.4385 N-N= 3.107630204000D+03 E-N=-1.041537557257D+04 KE= 1.782434194865D+03 A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 15 03:44:10 2023. Job cpu time: 2 days 2 hours 59 minutes 44.1 seconds. Elapsed time: 0 days 12 hours 45 minutes 53.7 seconds. File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 29 Scr= 1